
  SciTegic01161211212D

 12 12  0  0  0  0            999 V2000
    9.3431    1.9239    0.0000 C   0  0
    9.3419    1.0971    0.0000 C   0  0
   10.0563    0.6844    0.0000 C   0  0
   10.7724    1.0975    0.0000 C   0  0
   10.7695    1.9276    0.0000 C   0  0
   10.0545    2.3364    0.0000 C   0  0
   10.0521    3.1609    0.0000 S   0  0
   10.7649    3.5753    0.0000 N   0  0
    9.2488    2.9525    0.0000 O   0  0
    9.6318    3.8810    0.0000 O   0  0
   10.0561   -0.1401    0.0000 N   0  0
    9.3420   -0.5522    0.0000 N   0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
 11 12  1  0
M  END

><pIC50 value against TTDS00306>
7.09691001300806

><pIC50 value against TTDR00212>
7.95860731484177

$$$$

  SciTegic06011109532D

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

><pIC50 value against TTDS00306>
6.88941028970075

><pIC50 value against TTDR00212>
7.03151705144607

$$$$

          11280714532D 1   1.00000     0.00000     0

 44 45  0     0  0            999 V2000
   10.6042   -3.2417    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3583   -3.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.1542   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3000   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6708   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0583   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9792   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1167   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8750   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417   -2.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3042   -2.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9792   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2625   -2.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7875   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -1.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5000   -2.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8250   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 27  2  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 30  1  0     0  0
 10 21  1  0     0  0
 11 24  1  0     0  0
 12 23  1  0     0  0
 13  1  1  0     0  0
 14  2  1  0     0  0
 15 22  1  0     0  0
 16 31  1  0     0  0
 17  9  2  0     0  0
 18 10  2  0     0  0
 19 12  2  0     0  0
 20 11  2  0     0  0
 21 16  1  0     0  0
 22  9  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25  4  1  0     0  0
 26 35  2  0     0  0
 27 36  1  0     0  0
 28  4  2  0     0  0
 29 10  1  0     0  0
 30 41  1  0     0  0
 31 32  1  0     0  0
 32 15  1  0     0  0
 33 11  1  0     0  0
 34 12  1  0     0  0
 35 39  1  0     0  0
 36 39  2  0     0  0
 37 25  2  0     0  0
 38 28  1  0     0  0
 39 43  1  0     0  0
 40 38  2  0     0  0
 41 44  1  0     0  0
 42 29  1  0     0  0
 43 42  1  0     0  0
 44 40  1  0     0  0
 40 37  1  0     0  0
  3 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.11350927482752

><pIC50 value against TTDR00212>
8.55284196865778

$$$$

  SciTegic08171211362D

 29 31  0  0  0  0            999 V2000
    5.8281  -14.5788    0.0000 C   0  0  1  0  0  0
    5.8365  -15.4001    0.0000 C   0  0  2  0  0  0
    6.5497  -15.8078    0.0000 O   0  0
    5.1225  -15.8130    0.0000 C   0  0  1  0  0  0
    5.1289  -16.6378    0.0000 O   0  0
    4.4092  -15.4053    0.0000 C   0  0  2  0  0  0
    3.6987  -15.8203    0.0000 O   0  0
    4.4064  -14.5824    0.0000 C   0  0  2  0  0  0
    5.1148  -14.1710    0.0000 O   0  0
    3.6932  -14.1747    0.0000 C   0  0
    3.6883  -13.3556    0.0000 O   0  0
    7.2553  -14.5736    0.0000 C   0  0
    6.5409  -14.1616    0.0000 S   0  3
    7.9718  -14.1600    0.0000 C   0  0
    8.6353  -14.6464    0.0000 N   0  0
    9.3090  -14.1702    0.0000 N   0  0
    9.0588  -13.3822    0.0000 N   0  0
    8.2332  -13.3739    0.0000 C   0  0
    9.4659  -12.6613    0.0000 C   0  0
   10.2932  -12.6547    0.0000 C   0  0
   10.6960  -11.9349    0.0000 C   0  0
   10.2769  -11.2225    0.0000 C   0  0
    9.4464  -11.2344    0.0000 C   0  0
    9.0432  -11.9550    0.0000 C   0  0
   10.6786  -10.5016    0.0000 S   0  0
   11.0840   -9.7788    0.0000 N   0  0
   11.3997  -10.9070    0.0000 O   0  0
    9.9567  -10.1020    0.0000 O   0  0
    6.5383  -13.3401    0.0000 O   0  5
  2  3  1  6
  2  4  1  0
  4  5  1  1
  4  6  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
  6  7  1  6
 17 19  1  0
  6  8  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  8 10  1  1
 21 22  2  0
 10 11  1  0
 22 23  1  0
  1  9  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 13 12  1  0
 25 26  1  0
  1  2  1  0
 25 27  2  0
 12 14  1  0
 25 28  2  0
  1 13  1  1
 14 15  1  0
 13 29  1  0
M  CHG  2  13   1  29  -1
M  END

><pIC50 value against TTDS00306>
8.10790539730952

><pIC50 value against TTDR00212>
7.99139982823808

$$$$

  SciTegic05161214222D

 59 61  0  0  0  0            999 V2000
   -0.2252   -1.5517    0.0000 N   0  0
   -0.2255   -0.7267    0.0000 C   0  0  2  0  0  0
    0.4913   -0.3078    0.0000 O   0  0
    0.4940    0.5118    0.0000 C   0  0  1  0  0  0
   -0.2193    0.9298    0.0000 C   0  0  2  0  0  0
   -0.9377    0.5190    0.0000 C   0  0  1  0  0  0
   -0.9388   -0.3100    0.0000 C   0  0  1  0  0  0
   -1.6572   -0.7181    0.0000 O   0  0
   -1.6516    0.9349    0.0000 O   0  0
   -0.2190    1.7548    0.0000 O   0  0
    1.2079    0.9246    0.0000 C   0  0
    1.9215    0.5083    0.0000 O   0  0
   -2.3705   -0.3054    0.0000 C   0  0
   -3.0848   -0.7135    0.0000 O   0  0
   -2.3655    0.5196    0.0000 C   0  0
   -1.6477    1.7599    0.0000 C   0  0
    1.9171   -0.3167    0.0000 C   0  0
    2.6307   -0.7331    0.0000 C   0  0
    1.2032   -0.7254    0.0000 O   0  0
   -0.9298    2.1690    0.0000 O   0  0
   -2.3615    2.1716    0.0000 C   0  0
    0.4991    2.1635    0.0000 C   0  0  1  0  0  0
    1.2072    1.7484    0.0000 O   0  0
    1.9220    2.1559    0.0000 C   0  0  1  0  0  0
    1.9288    2.9773    0.0000 C   0  0  2  0  0  0
    1.2154    3.3969    0.0000 C   0  0  1  0  0  0
    0.4953    2.9869    0.0000 C   0  0  1  0  0  0
   -0.2191    3.4021    0.0000 O   0  0
    1.2199    4.2281    0.0000 O   0  0
    2.6450    3.3860    0.0000 O   0  0
    2.6333    1.7355    0.0000 C   0  0
    2.6283    0.9106    0.0000 O   0  0
   -0.2168    2.5760    0.0000 H   0  0
   -0.2167    4.2313    0.0000 C   0  0
   -0.9300    4.6417    0.0000 C   0  0
    0.4989    4.6458    0.0000 O   0  0
    1.9366    4.6362    0.0000 C   0  0
    1.9411    5.4612    0.0000 O   0  0
    2.6488    4.2193    0.0000 C   0  0
    3.3574    2.9699    0.0000 C   0  0
    4.0739    3.3788    0.0000 O   0  0
    3.3532    2.1449    0.0000 C   0  0
    3.3403    0.4937    0.0000 C   0  0
    3.3353   -0.3312    0.0000 O   0  0
    4.0572    0.9019    0.0000 C   0  0
    1.9654   -4.3943    0.0000 C   0  0
    1.9324   -5.2186    0.0000 S   0  0
    2.6297   -5.6594    0.0000 N   0  0
    1.1076   -5.1775    0.0000 O   0  0
    1.4899   -5.9085    0.0000 O   0  0
    1.2034   -1.5206    0.0000 N   0  0
    0.4981   -1.9486    0.0000 C   0  0
    0.5161   -2.7734    0.0000 S   0  0
    1.9237   -1.9216    0.0000 C   0  0
    1.9366   -2.7465    0.0000 C   0  0
    1.2274   -3.1687    0.0000 C   0  0
    1.2399   -3.9928    0.0000 C   0  0
    2.6715   -3.9669    0.0000 C   0  0
    2.6555   -3.1441    0.0000 C   0  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 26 29  1  1
 25 30  1  6
 24 31  1  1
 31 32  1  0
 22 33  1  1
 28 34  1  0
  2  1  1  1
 34 35  1  0
  2  3  1  0
 34 36  2  0
  2  7  1  0
 29 37  1  0
  3  4  1  0
 37 38  2  0
  4  5  1  0
 37 39  1  0
  5  6  1  0
 30 40  1  0
  6  7  1  0
 40 41  2  0
  7  8  1  6
 40 42  1  0
  6  9  1  1
 32 43  1  0
  5 10  1  6
 43 44  2  0
  4 11  1  1
 43 45  1  0
 11 12  1  0
  8 13  1  0
 46 47  1  0
 13 14  2  0
 47 48  1  0
 13 15  1  0
 47 49  2  0
  9 16  1  0
 47 50  2  0
 12 17  1  0
 17 18  1  0
 51 52  1  0
 52  1  1  0
 17 19  2  0
 52 53  2  0
 16 20  2  0
 54 51  1  0
 16 21  1  0
 54 55  1  0
 22 10  1  0
 55 56  2  0
 22 23  1  0
 56 57  1  0
 57 46  2  0
 22 27  1  0
 46 58  1  0
 23 24  1  0
 58 59  2  0
 59 55  1  0
M  END

><pIC50 value against TTDS00306>
8.13667713987954

><pIC50 value against TTDR00212>
8.07572071393812

$$$$

  SciTegic04151115542D

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

><pIC50 value against TTDS00306>
8.05060999335509

><pIC50 value against TTDR00212>
8.60205999132796

$$$$

  SciTegic05161214222D

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

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR00212>
7.86966623150499

$$$$

  SciTegic08241115302D

 43 45  0  0  0  0            999 V2000
   13.2667   -6.8500    0.0000 O   0  0
   12.5542   -6.4375    0.0000 S   0  0
   12.5532   -7.2608    0.0000 O   0  0
    8.6333   -6.1333    0.0000 O   0  0
    9.0500   -6.8500    0.0000 S   0  0
    9.4623   -6.1308    0.0000 O   0  0
    6.9110   -7.2708    0.0000 C   0  0
    6.9099   -8.0981    0.0000 C   0  0
    7.6247   -8.5110    0.0000 C   0  0
    8.3411   -8.0977    0.0000 C   0  0
    8.3383   -7.2671    0.0000 C   0  0
    7.6229   -6.8580    0.0000 C   0  0
    6.1965   -6.8584    0.0000 C   0  0
    6.1963   -6.0334    0.0000 O   0  0
    5.4821   -7.2711    0.0000 O   0  0
    9.7675   -7.2617    0.0000 N   0  0
   10.4478   -6.7950    0.0000 C   0  0
   11.2287   -7.0714    0.0000 S   0  0
   11.7315   -6.4174    0.0000 C   0  0
   11.2648   -5.7370    0.0000 N   0  0
   10.4737   -5.9707    0.0000 N   0  0
    4.7675   -6.8588    0.0000 C   0  0
    4.7710   -6.0332    0.0000 C   0  0
    4.0573   -5.6209    0.0000 C   0  0
    3.3419   -6.0336    0.0000 C   0  0
    3.3448   -6.8629    0.0000 C   0  0
    4.0591   -7.2714    0.0000 C   0  0
    4.0623   -8.0964    0.0000 O   0  0
    3.3495   -8.5118    0.0000 C   0  0
    2.6268   -5.6223    0.0000 C   0  0
    1.9130   -6.0359    0.0000 C   0  0
    1.1978   -5.6245    0.0000 C   0  0
    0.4840   -6.0381    0.0000 O   0  0
    1.1966   -4.7995    0.0000 O   0  0
   -0.2311   -5.6268    0.0000 C   0  0
   -0.9449   -6.0404    0.0000 C   0  0
   -1.6600   -5.6290    0.0000 C   0  0
   -2.3739   -6.0426    0.0000 C   0  0
   12.9879   -5.7366    0.0000 N   0  0
   -3.0890   -5.6312    0.0000 O   0  0
   -3.8028   -6.0449    0.0000 N   0  3
   -3.8050   -6.8714    0.0000 O   0  0
   -4.5214   -5.6351    0.0000 O   0  5
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
 23 24  1  0
  8  9  1  0
 24 25  2  0
  5 16  1  0
 25 26  1  0
 11 12  2  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 12  7  1  0
 28 29  1  0
 25 30  1  0
  7  8  2  0
 30 31  2  0
 16 17  1  0
 31 32  1  0
 17 18  1  0
 32 33  1  0
  7 13  1  0
 32 34  2  0
  9 10  2  0
 33 35  1  0
 13 14  2  0
 35 36  1  0
 36 37  1  0
 18 19  1  0
 37 38  1  0
 19 20  2  0
 19  2  1  0
 20 21  1  0
  2 39  1  0
 21 17  2  0
 13 15  1  0
 15 22  1  0
 38 40  1  0
 10 11  1  0
 40 41  1  0
 22 23  2  0
 11  5  1  0
 41 42  2  0
 41 43  1  0
M  CHG  2  41   1  43  -1
M  END

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR00212>
7.3767507096021

$$$$

  CDK    8/10/10,12:22

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

><pIC50 value against TTDS00306>
7.39794000867204

><pIC50 value against TTDR00212>
8.4089353929735

$$$$

  SciTegic05161214222D

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

><pIC50 value against TTDS00306>
6.52724355068279

><pIC50 value against TTDR00212>
8.05551732784983

$$$$

          11280715432D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    1.7292   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.9625    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0125   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8542   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -4.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4542    0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042    0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -3.5667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2792    1.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4375   -7.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0250   -4.6917    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.4333   -5.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0042   -8.0000    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.4333   -7.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5667   -3.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0000   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10 23  1  0     0  0
 11  8  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  9  1  0     0  0
 15  2  1  0     0  0
 16  4  1  0     0  0
 17  3  1  0     0  0
 18  6  1  0     0  0
 19  5  1  0     0  0
 20  7  1  0     0  0
 21  9  2  0     0  0
 22 24  1  0     0  0
 23 25  2  0     0  0
 24 26  2  0     0  0
 25 26  1  0     0  0
 26 28  1  0     0  0
 27 21  1  0     0  0
 28 27  1  0     0  0
  6  7  2  0     0  0
 22 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR00212>
8.52287874528034

$$$$

  Mrv0541 04051115152D          

 18 20  0  0  0  0            999 V2000
   -2.4209   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -0.5467    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    0.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -0.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -0.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261   -0.8016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585   -0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875   -0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    0.6908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164    1.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145   -0.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    1.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585    0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    0.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 17  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.13966199342901

><pIC50 value against TTDR00212>
7.74957999769111

$$$$

  SciTegic01161211222D

 32 34  0  0  0  0            999 V2000
   10.3598  -25.6092    0.0000 C   0  0
   10.3586  -26.4364    0.0000 C   0  0
   11.0733  -26.8492    0.0000 C   0  0
   11.7897  -26.4360    0.0000 C   0  0
   11.0715  -25.1965    0.0000 C   0  0
   11.7921  -25.6043    0.0000 C   0  0
   12.5017  -25.1865    0.0000 C   0  0
   12.4969  -24.3591    0.0000 C   0  0
   11.7763  -23.9512    0.0000 C   0  0
   11.0605  -24.3708    0.0000 O   0  0
   13.2190  -25.5938    0.0000 O   0  0
   13.2083  -23.9415    0.0000 C   0  0
   13.9256  -24.3488    0.0000 N   0  0
   14.6370  -23.9312    0.0000 C   0  0
   15.3523  -24.3423    0.0000 C   0  0
   16.0632  -23.9253    0.0000 C   0  0
   16.0578  -23.0996    0.0000 C   0  0
   15.3354  -22.6925    0.0000 C   0  0
   14.6275  -23.1117    0.0000 C   0  0
   16.7686  -22.6811    0.0000 S   0  0
   17.4864  -23.0874    0.0000 N   0  0
   16.0479  -22.2679    0.0000 O   0  0
   17.3478  -22.0930    0.0000 O   0  0
   11.0731  -27.6741    0.0000 C   0  0
   13.9085  -22.7074    0.0000 S   0  0
   13.1988  -23.1279    0.0000 N   0  0
   14.4898  -22.1180    0.0000 O   0  0
   13.3191  -22.1180    0.0000 O   0  0
   16.7804  -24.3330    0.0000 C   0  0
   16.7859  -25.1579    0.0000 F   0  0
   17.4920  -23.9157    0.0000 F   0  0
   16.2010  -24.9202    0.0000 F   0  0
  4  6  2  0
 15 16  1  0
  5  1  2  0
 16 17  2  0
  5 10  1  0
 17 18  1  0
  6  7  1  0
 18 19  2  0
 19 14  1  0
  7  8  1  0
 17 20  1  0
  8  9  2  0
 20 21  1  0
  9 10  1  0
 20 22  2  0
  5  6  1  0
 20 23  2  0
  7 11  2  0
  3 24  1  0
 19 25  1  0
  8 12  1  0
 25 26  1  0
  2  3  2  0
 25 27  2  0
 12 13  2  0
 25 28  2  0
  1  2  1  0
 16 29  1  0
 13 14  1  0
 29 30  1  0
  3  4  1  0
 29 31  1  0
 14 15  2  0
 29 32  1  0
M  END

><pIC50 value against TTDS00306>
6.87614835903291

><pIC50 value against TTDR00212>
7.52287874528034

$$$$

          11280715472D 1   1.00000     0.00000     0

 55 62  0     0  0            999 V2000
    4.9792   -7.0042    0.0000 Zn  0  0  0  0  0  0           0  0  0
    6.4667   -6.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -7.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -6.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4167   -7.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1292   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -1.6625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.9792  -12.0792    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8292   -7.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2917   -6.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7292   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -8.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -7.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -7.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -8.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9417   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5542   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -9.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292  -11.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -6.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9792   -7.8292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7917   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1417   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625  -12.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8000  -12.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -9.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -0.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292  -12.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417  -10.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750  -10.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -9.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -9.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -8.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167  -10.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -9.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250  -10.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542  -10.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4  1  1  0     0  0
  1  5  1  0     0  0
  6 15  1  0     0  0
  7 14  1  0     0  0
  8 22  1  0     0  0
  9 23  1  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  5  1  0     0  0
 15  4  1  0     0  0
 16  6  2  0     0  0
 17  7  2  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 12  1  0     0  0
 21 13  2  0     0  0
 22 39  1  0     0  0
 23 41  1  0     0  0
 24  1  1  0     0  0
 25  1  1  0     0  0
 26  8  2  0     0  0
 27  8  2  0     0  0
 28  9  2  0     0  0
 29  9  2  0     0  0
 30 12  2  0     0  0
 31 13  1  0     0  0
 32  5  1  0     0  0
 33  4  1  0     0  0
 34  8  1  0     0  0
 35  9  1  0     0  0
 36 21  1  0     0  0
 37 20  2  0     0  0
 38 50  1  0     0  0
 39 51  2  0     0  0
 40 52  1  0     0  0
 41 53  2  0     0  0
 42 31  2  0     0  0
 43 30  1  0     0  0
 44 47  1  0     0  0
 45 46  1  0     0  0
 46 32  1  0     0  0
 47 33  1  0     0  0
 48 43  2  0     0  0
 49 42  1  0     0  0
 50 44  2  0     0  0
 51 44  1  0     0  0
 52 45  2  0     0  0
 53 45  1  0     0  0
 54 42  1  0     0  0
 55 43  1  0     0  0
  6 10  1  0     0  0
  7 11  1  0     0  0
 18 21  1  0     0  0
 19 20  1  0     0  0
 40 23  2  0     0  0
 22 38  2  0     0  0
 36 49  2  0     0  0
 37 48  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.10790539730952

><pIC50 value against TTDR00212>
7.56863623584101

$$$$

  SciTegic01161211222D

 27 28  0  0  0  0            999 V2000
   -3.4181    0.7792    0.0000 C   0  0
   -3.4193   -0.0482    0.0000 C   0  0
   -2.7044   -0.4610    0.0000 C   0  0
   -1.9880   -0.0477    0.0000 C   0  0
   -1.9909    0.7828    0.0000 C   0  0
   -2.7062    1.1920    0.0000 C   0  0
   -4.1327    1.1915    0.0000 O   0  0
   -4.8470    0.7789    0.0000 C   0  0
   -4.1341   -0.4601    0.0000 O   0  0
   -1.2779    1.1980    0.0000 C   0  0
   -0.5619    0.7882    0.0000 C   0  0
    0.1510    1.2034    0.0000 C   0  0
    0.8670    0.7936    0.0000 C   0  0
    0.1479    2.0284    0.0000 O   0  0
    1.5799    1.2088    0.0000 C   0  0
    2.2959    0.7990    0.0000 C   0  0
    1.5768    2.0338    0.0000 O   0  0
    3.0089    1.2142    0.0000 C   0  0
    3.7249    0.8044    0.0000 C   0  0
    3.7253   -0.0178    0.0000 C   0  0
    4.4405   -0.4275    0.0000 C   0  0
    5.1544   -0.0122    0.0000 C   0  0
    5.1486    0.8170    0.0000 C   0  0
    4.4329    1.2230    0.0000 C   0  0
    5.8601    1.2347    0.0000 O   0  0
    6.5775    0.8274    0.0000 C   0  0
    5.8710   -0.4211    0.0000 O   0  0
  1  2  2  0
 12 14  2  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  1  0
 16 18  2  0
  2  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  2  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 24 19  1  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 22 27  1  0
M  END

><pIC50 value against TTDS00306>
6.42021640338319

><pIC50 value against TTDR00212>
5.45842075605342

$$$$

  SciTegic12011113442D

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

><pIC50 value against TTDS00306>
7.07058107428571

><pIC50 value against TTDR00212>
8.2518119729938

$$$$

          11280715032D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR00212>
7.69897000433602

$$$$

  SciTegic06011109532D

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

><pIC50 value against TTDS00306>
6.97881070093006

><pIC50 value against TTDR00212>
7.01772876696043

$$$$

  SciTegic04151115542D

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

><pIC50 value against TTDS00306>
5.65757731917779

><pIC50 value against TTDR00212>
7.30539480106643

$$$$

  SciTegic01161211252D

 39 40  0  0  0  0            999 V2000
   14.6111   -9.7334    0.0000 C   0  0
   14.6099   -8.9060    0.0000 C   0  0
   15.3247   -8.4931    0.0000 C   0  0
   16.0412   -8.9065    0.0000 C   0  0
   16.0383   -9.7370    0.0000 C   0  0
   15.3229  -10.1461    0.0000 C   0  0
   13.8965  -10.1457    0.0000 C   0  0
   16.7563   -8.4951    0.0000 S   0  0
   17.4701   -8.9087    0.0000 N   0  0
   16.3375   -7.7833    0.0000 O   0  0
   17.1625   -7.7833    0.0000 O   0  0
   13.1821   -9.7330    0.0000 C   0  0
   12.4676  -10.1454    0.0000 N   0  0
   11.7551   -9.7296    0.0000 S   0  0
   11.0407  -10.1423    0.0000 C   0  0  2  0  0  0
   10.3247   -9.7228    0.0000 O   0  0
    9.6125  -10.1320    0.0000 C   0  0  1  0  0  0
    9.6084  -10.9573    0.0000 C   0  0  2  0  0  0
   10.3228  -11.3719    0.0000 C   0  0  1  0  0  0
   11.0413  -10.9610    0.0000 C   0  0  1  0  0  0
   11.7550  -11.3748    0.0000 O   0  0
    8.8925  -11.3673    0.0000 O   0  0
   10.3202  -12.1969    0.0000 O   0  0
    8.8994   -9.7170    0.0000 C   0  0
    8.9024   -8.8920    0.0000 O   0  0
    8.1894   -8.4769    0.0000 C   0  0
    8.1923   -7.6520    0.0000 C   0  0
    7.4734   -8.8869    0.0000 O   0  0
    8.1795  -10.9523    0.0000 C   0  0
    7.4635  -11.3622    0.0000 C   0  0
    8.1824  -10.1273    0.0000 O   0  0
    9.6044  -12.6071    0.0000 C   0  0
    9.6018  -13.4321    0.0000 C   0  0
    8.8912  -12.1923    0.0000 O   0  0
   11.7536  -12.1998    0.0000 C   0  0
   12.4674  -12.6135    0.0000 C   0  0
   11.0384  -12.6110    0.0000 O   0  0
   12.1625   -9.0125    0.0000 O   0  0
   11.3375   -9.0125    0.0000 O   0  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 18 22  1  6
  8 11  2  0
 19 23  1  1
  5  6  2  0
 17 24  1  1
  7 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 26 28  2  0
 13 14  1  0
 22 29  1  0
  1  7  1  0
 29 30  1  0
 15 14  1  1
 29 31  2  0
 15 16  1  0
 23 32  1  0
  3  4  2  0
 32 33  1  0
  4  8  1  0
 32 34  2  0
 21 35  1  0
  8  9  1  0
 35 36  1  0
  4  5  1  0
 35 37  2  0
 15 20  1  0
 14 38  2  0
 16 17  1  0
 14 39  2  0
M  END

><pIC50 value against TTDS00306>
7.81247927916354

><pIC50 value against TTDR00212>
8.02227639471115

$$$$

          11280715022D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR00212>
7.69897000433602

$$$$

          11280715552D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    1.7894  -14.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6128  -14.7629    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0379  -14.0566    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6380  -13.3339    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8089  -13.3218    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875  -14.0287    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0622  -12.6263    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4788  -11.9051    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7732  -13.0448    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3472  -12.2148    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7529  -17.5885    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9304  -17.5953    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6774  -18.3806    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3461  -18.8638    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0123  -18.3770    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3513  -19.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0758  -20.0779    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1107  -20.9007    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8397  -21.2794    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5366  -20.8373    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4999  -20.0121    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7662  -19.6291    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1958  -19.5690    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2681  -21.2186    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8752  -22.1036    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4148  -21.3439    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4419  -16.9304    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7733  -16.1755    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3685  -15.4566    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5435  -15.4478    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9275  -19.9500    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 17 16  1  1     0  0
 17 18  1  0     0  0
  7  9  2  0     0  0
  4  5  1  0     0  0
  7 10  2  0     0  0
  2  3  1  0     0  0
 17 22  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 11 12  1  0     0  0
 21 23  1  6     0  0
  5  6  2  0     0  0
 20 24  1  6     0  0
  6  1  1  0     0  0
 19 25  1  1     0  0
  1  2  2  0     0  0
 18 26  1  6     0  0
  4  7  1  0     0  0
 12 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 29  1  1  0     0  0
 14 15  1  0     0  0
 29 30  2  0     0  0
 15 11  2  0     0  0
 23 31  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.04575749056067

><pIC50 value against TTDR00212>
8.4089353929735

$$$$

  SciTegic01161211252D

 12 12  0  0  0  0            999 V2000
    3.5057  -24.0458    0.0000 C   0  0
    3.5045  -24.8729    0.0000 N   0  0
    4.2191  -25.2857    0.0000 C   0  0
    4.9353  -24.8724    0.0000 C   0  0
    4.9324  -24.0422    0.0000 C   0  0
    4.2173  -23.6333    0.0000 C   0  0
    5.6502  -25.2837    0.0000 S   0  0
    6.3637  -24.8702    0.0000 N   0  0
    5.2315  -25.9953    0.0000 O   0  0
    6.0562  -25.9953    0.0000 O   0  0
    5.5648  -23.5427    0.0000 N   0  0
    6.2443  -24.0156    0.0000 N   0  0
  6  1  1  0
  1  2  2  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  5 11  1  0
 11 12  1  0
  5  6  2  0
M  END

><pIC50 value against TTDS00306>
7.06752623532285

><pIC50 value against TTDR00212>
7.99567862621736

$$$$

  SciTegic05161214222D

 25 26  0  0  0  0            999 V2000
   10.5516   -1.7199    0.0000 C   0  0
   10.5504   -2.5469    0.0000 C   0  0
   11.2650   -2.9595    0.0000 C   0  0
   11.9810   -2.5464    0.0000 C   0  0
   11.9781   -1.7163    0.0000 C   0  0
   11.2632   -1.3073    0.0000 C   0  0
    9.8374   -1.3078    0.0000 N   0  0
    9.1234   -1.7202    0.0000 C   0  0
    8.4092   -1.3081    0.0000 N   0  0
    9.1236   -2.5448    0.0000 S   0  0
   12.6957   -2.9576    0.0000 S   0  0
   13.4092   -2.5441    0.0000 N   0  0
   12.2772   -3.6690    0.0000 O   0  0
   13.1017   -3.6690    0.0000 O   0  0
    8.4090   -0.4836    0.0000 C   0  0  2  0  0  0
    9.1264   -0.0671    0.0000 O   0  0
    9.1282    0.7539    0.0000 C   0  0  1  0  0  0
    8.4158    1.1699    0.0000 C   0  0  2  0  0  0
    7.6999    0.7587    0.0000 C   0  0  1  0  0  0
    7.6965   -0.0685    0.0000 C   0  0  1  0  0  0
    6.9807   -0.4779    0.0000 O   0  0
    6.9872    1.1733    0.0000 O   0  0
    8.4188    1.9945    0.0000 O   0  0
    9.8438    1.1637    0.0000 C   0  0
   10.5564    0.7489    0.0000 O   0  0
  6  1  1  0
 11 13  2  0
  1  2  2  0
 11 14  2  0
  1  7  1  0
 15  9  1  1
 15 16  1  0
  3  4  2  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 19 22  1  1
  4 11  1  0
 18 23  1  6
  5  6  2  0
 17 24  1  1
 11 12  1  0
 24 25  1  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR00212>
8.08618614761628

$$$$

  CDK    9/16/09,10:1

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.1593  -19.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399  -18.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430  -18.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613  -17.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723  -18.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755  -18.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609  -17.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430  -18.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556  -19.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305  -17.7092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229  -17.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124  -18.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461  -16.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078  -20.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329  -20.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1404  -20.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505  -19.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  3 10  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
 10 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.72124639904717

><pIC50 value against TTDR00212>
9.49485002168009

$$$$

  SciTegic04021211102D

 35 38  0  0  0  0            999 V2000
    7.6218  -17.1409    0.0000 O   0  0
    6.2036  -17.9849    0.0000 O   0  0
    4.7631  -17.1783    0.0000 O   0  0
    4.7429  -15.5310    0.0000 O   0  0
    6.8904  -15.9120    0.0000 O   0  0
    6.9054  -16.7400    0.0000 C   0  0  1  0  0  0
    6.1964  -17.1620    0.0000 C   0  0  1  0  0  0
    5.4721  -16.7562    0.0000 C   0  0  2  0  0  0
    5.4650  -15.9333    0.0000 C   0  0  2  0  0  0
    6.1740  -15.5112    0.0000 C   0  0  1  0  0  0
    6.1611  -14.6868    0.0000 C   0  0
   11.1903  -16.7284    0.0000 O   0  0
   11.1903  -18.3788    0.0000 O   0  0
    9.7603  -19.2041    0.0000 O   0  0
    8.3344  -18.3789    0.0000 O   0  0
    9.7602  -16.7284    0.0000 O   0  0
   10.4794  -17.1390    0.0000 C   0  0  2  0  0  0
   10.4794  -17.9642    0.0000 C   0  0  1  0  0  0
    9.7602  -18.3789    0.0000 C   0  0  2  0  0  0
    9.0495  -17.9643    0.0000 C   0  0  1  0  0  0
    9.0495  -17.1391    0.0000 C   0  0  1  0  0  0
    8.3344  -16.7285    0.0000 C   0  0
   11.9029  -17.1397    0.0000 C   0  0
   11.9017  -17.9647    0.0000 C   0  0
   12.6145  -18.3764    0.0000 C   0  0
   12.6127  -16.7280    0.0000 C   0  0
   13.3261  -17.1360    0.0000 C   0  0
   13.3295  -17.9668    0.0000 C   0  0
   14.0467  -18.3769    0.0000 C   0  0
   14.7651  -17.9609    0.0000 C   0  0
   14.7617  -17.1301    0.0000 C   0  0
   14.0399  -16.7154    0.0000 O   0  0
   15.4729  -16.7166    0.0000 O   0  0
   14.0490  -19.1997    0.0000 C   0  0
    5.4422  -14.2868    0.0000 O   0  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 17 12  1  1
 18 13  1  6
 19 14  1  1
 20 15  1  6
  9  4  1  1
 23 24  2  0
 10  5  1  0
 24 25  1  0
 25 28  2  0
  5  6  1  0
 27 26  2  0
 26 23  1  0
 27 28  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
  6  1  1  6
 27 32  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
  7  2  1  6
 31 33  2  0
  8  3  1  1
 29 34  1  0
 23 12  1  0
 22  1  1  0
 21 16  1  0
 11 35  1  0
M  END

><pIC50 value against TTDS00306>
6.22914798835786

><pIC50 value against TTDR00212>
6.99567862621736

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
7.56863623584101

><pIC50 value against TTDR00212>
7.61978875828839

$$$$

  Mrv0541 04051115152D          

 11 12  0  0  0  0            999 V2000
   -1.1967   -0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823    0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467    0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   -0.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823   -0.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.03621217265444

><pIC50 value against TTDR00212>
5.05060999335509

$$$$

  SciTegic12111210002D

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

><pIC50 value against TTDS00306>
7.51999305704285

><pIC50 value against TTDR00212>
6.0087739243075

$$$$

  SciTegic12131016252D

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

><pIC50 value against TTDS00306>
6.97881070093006

><pIC50 value against TTDR00212>
7.91364016932525

$$$$

  SciTegic04151115542D

 28 29  0  0  0  0            999 V2000
    1.6875  -13.6610    0.0000 C   0  0
    0.8643  -13.6557    0.0000 C   0  0
    0.4500  -14.3649    0.0000 C   0  0
    0.8576  -15.0798    0.0000 C   0  0
    1.6840  -15.0811    0.0000 C   0  0
    2.0947  -14.3714    0.0000 C   0  0
    2.9197  -14.3731    0.0000 S   0  0
    3.3307  -15.0884    0.0000 N   0  0
    3.1292  -13.5708    0.0000 O   0  0
    3.7417  -14.3708    0.0000 O   0  0
   -0.3745  -14.3578    0.0000 N   0  0
   -1.0889  -13.9448    0.0000 C   0  0
   -1.8037  -14.3567    0.0000 N   0  0
   -1.0882  -13.1198    0.0000 O   0  0
   -2.5178  -13.9436    0.0000 C   0  0
   -2.5153  -13.1184    0.0000 C   0  0
   -3.2286  -12.7054    0.0000 C   0  0
   -3.9444  -13.1174    0.0000 C   0  0
   -3.9424  -13.9466    0.0000 C   0  0
   -3.2285  -14.3559    0.0000 C   0  0
   -3.2275  -11.8804    0.0000 C   0  0
   -2.5125  -11.4688    0.0000 F   0  0
   -3.9415  -11.4670    0.0000 F   0  0
   -3.2333  -11.0542    0.0000 F   0  0
   -4.6558  -14.3611    0.0000 C   0  0
   -5.3713  -13.9505    0.0000 F   0  0
   -4.6535  -15.1861    0.0000 F   0  0
   -5.3750  -14.7667    0.0000 F   0  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 17 21  1  0
  2  3  1  0
 21 22  1  0
  3 11  1  0
 21 23  1  0
  5  6  2  0
 21 24  1  0
 11 12  1  0
 19 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 25 27  1  0
  1  2  2  0
 25 28  1  0
M  END

><pIC50 value against TTDS00306>
7.1249387366083

><pIC50 value against TTDR00212>
7.4089353929735

$$$$

  Mrv0541 04051115152D          

 11 11  0  0  0  0            999 V2000
    0.1437   -0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853    1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    1.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -1.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -1.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  9  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
6.32790214206428

><pIC50 value against TTDR00212>
5.38827669199266

$$$$

  SciTegic12011113542D

 34 36  0  0  0  0            999 V2000
   20.3361  -22.3568    0.0000 O   0  0
   19.9254  -23.0769    0.0000 S   0  0
   20.7544  -23.0725    0.0000 O   0  0
   17.7784  -21.8527    0.0000 C   0  0
   17.7797  -22.6822    0.0000 C   0  0
   18.4958  -23.0903    0.0000 C   0  0
   19.2087  -22.6734    0.0000 C   0  0
   19.2011  -21.8442    0.0000 C   0  0
   18.4844  -21.4398    0.0000 C   0  0
   19.9323  -23.9056    0.0000 N   0  0
   13.4944  -21.8708    0.0000 C   0  0
   13.4932  -22.6982    0.0000 N   0  0
   14.2081  -23.1110    0.0000 C   0  0
   14.8620  -22.6665    0.0000 N   0  0
   14.8279  -21.8984    0.0000 C   0  0
   14.2063  -21.4893    0.0000 N   0  0
   12.7798  -21.4585    0.0000 N   0  0
   12.0655  -21.8711    0.0000 C   0  0
   11.3509  -21.4588    0.0000 C   0  0
   10.6365  -21.8715    0.0000 O   0  0
   11.3507  -20.6338    0.0000 O   0  0
   15.6346  -21.4520    0.0000 N   0  0
   16.3506  -21.8618    0.0000 C   0  0
   17.0635  -21.4466    0.0000 C   0  0
   12.0657  -22.6961    0.0000 C   0  0
   11.3513  -23.1088    0.0000 C   0  0
   10.6382  -22.6927    0.0000 C   0  0
    9.9243  -23.1046    0.0000 C   0  0
    9.9241  -23.9305    0.0000 C   0  0
   10.6437  -24.3427    0.0000 C   0  0
   11.3546  -23.9283    0.0000 C   0  0
    9.2100  -22.6920    0.0000 O   0  0
    9.2103  -24.3441    0.0000 O   0  0
   14.2079  -23.9360    0.0000 Cl  0  0
 11 17  1  0
  9  4  1  0
 17 18  1  0
  7  2  1  0
 18 19  1  0
  3  2  2  0
 19 20  1  0
  2 10  1  0
 19 21  2  0
  5  6  1  0
 15 22  1  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
 24  4  1  0
  6  7  2  0
 18 25  1  0
 12 13  1  0
 25 26  1  0
  2  1  2  0
 26 27  2  0
 13 14  2  0
 27 28  1  0
  7  8  1  0
 28 29  2  0
 14 15  1  0
 29 30  1  0
  4  5  2  0
 30 31  2  0
 31 26  1  0
 15 16  2  0
 28 32  1  0
 16 11  1  0
 29 33  1  0
  8  9  2  0
 13 34  1  0
M  END

><pIC50 value against TTDS00306>
6.43062609038495

><pIC50 value against TTDR00212>
7.08618614761628

$$$$

          11280715552D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    0.1026  -12.7979    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9262  -12.8149    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3511  -12.1086    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9514  -11.3861    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1222  -11.3740    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2991  -12.0808    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3756  -10.6784    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7920   -9.9573    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0866  -11.0969    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6606  -10.2668    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0661  -15.6407    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2437  -15.6474    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0092  -16.4326    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6595  -16.9159    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3256  -16.4291    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6646  -17.7396    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3892  -18.1300    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4241  -18.9528    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1529  -19.3314    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8499  -18.8893    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8132  -18.0642    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0796  -17.6812    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5091  -17.6210    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2409  -18.0021    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5815  -19.2707    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6170  -20.0949    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3487  -20.4763    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9210  -20.5378    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1885  -20.1556    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4925  -20.5986    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5280  -21.4228    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7609  -20.2172    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7282  -19.3959    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0035  -19.0148    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6995  -19.4579    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0394  -18.1906    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2449  -14.9825    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0867  -14.2275    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3182  -13.5087    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1431  -13.4999    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 17 22  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 11 12  1  0     0  0
 21 23  1  6     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
  6  1  1  0     0  0
 20 25  1  6     0  0
  1  2  2  0     0  0
 25 26  1  0     0  0
  4  7  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 26 28  2  0     0  0
 13 14  1  0     0  0
 19 29  1  1     0  0
 14 15  1  0     0  0
 29 30  1  0     0  0
 15 11  2  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 30 32  2  0     0  0
 14 16  1  0     0  0
 18 33  1  6     0  0
  7  8  1  0     0  0
 33 34  1  0     0  0
 17 16  1  1     0  0
 34 35  1  0     0  0
 17 18  1  0     0  0
 34 36  2  0     0  0
 12 37  1  0     0  0
  7  9  2  0     0  0
 37 38  1  0     0  0
  4  5  1  0     0  0
 38 39  1  0     0  0
 39  1  1  0     0  0
  7 10  2  0     0  0
 39 40  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR00212>
8.09151498112135

$$$$

  SciTegic01161211212D

 18 19  0  0  0  0            999 V2000
   -4.7183   -3.7535    0.0000 C   0  0
   -4.7195   -4.5815    0.0000 N   0  0
   -4.0040   -4.9948    0.0000 C   0  0
   -3.2868   -4.5811    0.0000 N   0  0
   -3.2897   -3.7498    0.0000 C   0  0
   -4.0058   -3.3403    0.0000 C   0  0
   -2.5762   -3.3342    0.0000 N   0  0
   -1.8595   -3.7444    0.0000 C   0  0
   -4.0042   -5.8206    0.0000 N   0  0
   -1.8597   -4.5678    0.0000 C   0  0
   -1.1439   -4.9779    0.0000 C   0  0
   -0.4293   -4.5623    0.0000 C   0  0
   -0.4351   -3.7323    0.0000 C   0  0
   -1.1516   -3.3259    0.0000 C   0  0
    0.2879   -4.9715    0.0000 S   0  0
    0.2921   -5.7973    0.0000 N   0  0
    0.6964   -4.2539    0.0000 O   0  0
    1.0843   -5.1840    0.0000 O   0  0
  3  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
 14  8  1  0
  5  7  1  0
 12 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  2  0
 15 18  2  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR00212>
8.46852108295774

$$$$

          11280715482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
8.30980391997149

><pIC50 value against TTDR00212>
7.53760200210104

$$$$

  SciTegic01091216402D

 43 46  0  0  0  0            999 V2000
   17.5792  -13.9417    0.0000 O   0  0
   17.9958  -14.6583    0.0000 S   0  0
   18.4082  -13.9392    0.0000 O   0  0
   21.4375  -10.5958    0.0000 O   0  0
   22.1542  -11.0083    0.0000 S   0  0
   22.1531  -10.1814    0.0000 O   0  0
   20.9208  -13.1473    0.0000 C   0  0
   21.7440  -13.1484    0.0000 C   0  0
   22.1548  -12.4372    0.0000 C   0  0
   21.7435  -11.7244    0.0000 C   0  0
   20.9172  -11.7272    0.0000 C   0  0
   20.5101  -12.4390    0.0000 C   0  0
   20.5081  -13.8618    0.0000 N   0  0
   19.6832  -13.8573    0.0000 C   0  0
   19.4253  -14.6397    0.0000 C   0  0
   20.0899  -15.1288    0.0000 N   0  0
   20.7595  -14.6469    0.0000 N   0  0
   18.7169  -15.0626    0.0000 C   0  0
   17.2881  -15.0833    0.0000 C   0  0  2  0  0  0
   16.5651  -14.6764    0.0000 O   0  0
   15.8588  -15.0957    0.0000 C   0  0  1  0  0  0
   15.8665  -15.9210    0.0000 C   0  0  2  0  0  0
   16.5867  -16.3253    0.0000 C   0  0  1  0  0  0
   17.2993  -15.9043    0.0000 C   0  0  1  0  0  0
   16.5959  -17.1503    0.0000 O   0  0
   15.1399  -14.6909    0.0000 C   0  0
   18.0186  -16.3083    0.0000 O   0  0
   15.1565  -16.3412    0.0000 O   0  0
   14.4376  -15.9364    0.0000 C   0  0  1  0  0  0
   15.1311  -13.8660    0.0000 O   0  0
   22.9799  -11.0080    0.0000 N   0  0
   14.4309  -15.1138    0.0000 O   0  0
   13.7161  -14.7090    0.0000 C   0  0  1  0  0  0
   13.0037  -15.1257    0.0000 C   0  0  2  0  0  0
   13.0106  -15.9516    0.0000 C   0  0  1  0  0  0
   13.7299  -16.3609    0.0000 C   0  0  1  0  0  0
   15.1500  -15.5167    0.0000 H   0  0
   13.7394  -17.1858    0.0000 O   0  0
   12.2991  -16.3693    0.0000 O   0  0
   12.2864  -14.7181    0.0000 O   0  0
   13.7104  -13.8840    0.0000 C   0  0
   14.4220  -13.4666    0.0000 O   0  0
   19.2016  -13.1874    0.0000 I   0  0
 12  7  1  0
  6  5  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  7 13  1  0
 23 25  1  1
 13 14  1  0
 21 26  1  1
  7  8  2  0
 24 27  1  6
 22 28  1  6
  8  9  1  0
 28 29  1  0
  2  1  2  0
 26 30  1  0
 10  5  1  0
 14 15  2  0
  5 31  1  0
 29 32  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  9 10  2  0
 15 18  1  0
 29 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 18  2  1  0
 29 37  1  1
  3  2  2  0
 36 38  1  6
 19  2  1  1
 35 39  1  1
 19 20  1  0
 34 40  1  6
 10 11  1  0
 33 41  1  1
  5  4  2  0
 41 42  1  0
 11 12  2  0
 14 43  1  0
M  END

><pIC50 value against TTDS00306>
7.22548303427145

><pIC50 value against TTDR00212>
7.93181413825384

$$$$

  SciTegic01161211242D

 27 28  0  0  0  0            999 V2000
   20.1934  -13.6854    0.0000 C   0  0  2  0  0  0
   20.9086  -14.0966    0.0000 C   0  0  2  0  0  0
   21.6175  -13.6829    0.0000 C   0  0  1  0  0  0
   21.6184  -12.8621    0.0000 C   0  0  2  0  0  0
   20.9032  -12.4509    0.0000 C   0  0  1  0  0  0
   20.1871  -12.8604    0.0000 O   0  0
   20.9042  -11.6259    0.0000 S   0  0
   21.6192  -11.2142    0.0000 N   0  0
   20.4836  -10.9155    0.0000 O   0  0
   20.0723  -11.6307    0.0000 O   0  0
   22.3328  -12.4494    0.0000 O   0  0
   22.3327  -14.0941    0.0000 O   0  0
   19.4809  -14.1012    0.0000 C   0  0
   18.7645  -13.6921    0.0000 O   0  0
   20.9112  -14.9200    0.0000 O   0  0
   18.7667  -15.3333    0.0000 C   0  0  2  0  0  0
   18.7667  -16.1583    0.0000 C   0  0  1  0  0  0
   19.4787  -16.5667    0.0000 C   0  0  1  0  0  0
   20.1907  -16.1583    0.0000 C   0  0  2  0  0  0
   20.1907  -15.3333    0.0000 C   0  0  1  0  0  0
   19.4787  -14.9167    0.0000 O   0  0
   20.9046  -16.5719    0.0000 O   0  0
   19.4787  -17.3917    0.0000 O   0  0
   18.0510  -14.9229    0.0000 C   0  0
   18.0486  -14.0979    0.0000 O   0  0
   18.0528  -16.5719    0.0000 O   0  0
   20.1833  -14.5083    0.0000 H   0  0
 13 14  1  0
  5  7  1  1
  2 15  1  6
 16 17  1  0
  1  2  1  0
  7  8  1  0
  1  6  1  0
  7  9  2  0
  2  3  1  0
  7 10  2  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3  4  1  0
 19 22  1  6
  4 11  1  6
 18 23  1  1
  4  5  1  0
 16 24  1  1
  3 12  1  1
 24 25  1  0
  5  6  1  0
 17 26  1  1
 20 15  1  0
  1 13  1  1
 20 27  1  6
M  END

><pIC50 value against TTDS00306>
5.40671393297954

><pIC50 value against TTDR00212>
5.32148162095989

$$$$

  SciTegic01091216402D

 29 31  0  0  0  0            999 V2000
   12.3675    3.0627    0.0000 O   0  0
   13.0841    2.6502    0.0000 S   0  0
   13.0830    3.4771    0.0000 O   0  0
   11.8506    0.5111    0.0000 C   0  0
   12.6740    0.5099    0.0000 C   0  0
   13.0847    1.2212    0.0000 C   0  0
   12.6735    1.9341    0.0000 C   0  0
   11.8470    1.9312    0.0000 C   0  0
   11.4399    1.2194    0.0000 C   0  0
   11.4379   -0.2035    0.0000 N   0  0
   10.6131   -0.1989    0.0000 C   0  0
   10.3550   -0.9815    0.0000 C   0  0
   11.0197   -1.4705    0.0000 N   0  0
   11.6893   -0.9886    0.0000 N   0  0
    9.6466   -1.4043    0.0000 C   0  0
    8.9262   -1.0023    0.0000 S   0  0
    8.2177   -1.4251    0.0000 C   0  0  2  0  0  0
    7.4948   -1.0182    0.0000 O   0  0
    6.7883   -1.4375    0.0000 C   0  0  1  0  0  0
    6.7960   -2.2628    0.0000 C   0  0  2  0  0  0
    7.5164   -2.6672    0.0000 C   0  0  1  0  0  0
    8.2289   -2.2461    0.0000 C   0  0  1  0  0  0
    7.5256   -3.4921    0.0000 O   0  0
    6.0695   -1.0327    0.0000 C   0  0
    8.9484   -2.6501    0.0000 O   0  0
    6.0860   -2.6830    0.0000 O   0  0
    6.0606   -0.2076    0.0000 O   0  0
   10.1314    0.4709    0.0000 I   0  0
   13.9100    2.6506    0.0000 N   0  0
  7  8  1  0
 12 15  1  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 17 16  1  1
 17 18  1  0
  9  4  1  0
  3  2  2  0
  4 10  1  0
 10 11  1  0
  5  6  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  1
  6  7  2  0
 19 24  1  1
  2  1  2  0
 22 25  1  6
 11 12  2  0
 20 26  1  6
 12 13  1  0
 24 27  1  0
 13 14  2  0
 11 28  1  0
  7  2  1  0
 14 10  1  0
  2 29  1  0
M  END

><pIC50 value against TTDS00306>
8.25963731050576

><pIC50 value against TTDR00212>
7.97061622231479

$$$$

          05140812122D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    7.0611    0.1834    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0599   -0.6440    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7747   -1.0569    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4912   -0.6435    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4883    0.1870    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7729    0.5961    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2012    0.6022    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1981    1.4272    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9110    1.8424    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4821    1.8370    0.0000 S   0  0  0  0  0  0           0  0  0
   10.6270    1.4326    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3400    1.8478    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0560    1.4380    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0545    0.6156    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7697    0.2058    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4836    0.6211    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4778    1.4503    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7620    1.8563    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2001    0.2122    0.0000 S   0  0  3  0  0  0           0  0  0
   14.9125   -0.2000    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6112    0.9276    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7908   -0.5041    0.0000 O   0  0  0  0  0  0           0  0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  8 10  2  0     0  0
 19 21  2  0     0  0
  2  3  1  0     0  0
 19 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.27572413039921

><pIC50 value against TTDR00212>
7.61978875828839

$$$$

  CDK    9/16/09,10:1

 19 20  0  0  0  0  0  0  0  0999 V2000
   18.1197   -9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8379   -9.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8347   -8.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1177   -8.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4079   -9.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4092   -8.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6224   -8.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1347   -9.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6202   -9.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5515   -9.8484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2568  -10.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9642   -9.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1454  -10.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3111   -9.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9003   -8.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3134   -7.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0767   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6661   -7.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8425   -7.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  2 10  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
 10 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.33724216831843

><pIC50 value against TTDR00212>
8.22914798835786

$$$$

  Mrv0541 04051115152D          

 20 19  0  0  0  0            999 V2000
   -3.2151   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316   -0.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566   -0.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  7  4  2  0  0  0  0
 10  4  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
 12  8  1  0  0  0  0
 14  8  2  0  0  0  0
 16  8  2  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
 20 12  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.61083391563547

><pIC50 value against TTDR00212>
8.08618614761628

$$$$

  SciTegic01161211212D

 13 13  0  0  0  0            999 V2000
   -4.7764   -8.7083    0.0000 C   0  0
   -4.7776   -9.5357    0.0000 C   0  0
   -4.0628   -9.9485    0.0000 C   0  0
   -3.3463   -9.5352    0.0000 C   0  0
   -3.3492   -8.7047    0.0000 C   0  0
   -4.0646   -8.2955    0.0000 C   0  0
   -4.0670   -7.4705    0.0000 S   0  0
   -3.3538   -7.0559    0.0000 N   0  0
   -4.8708   -7.6792    0.0000 O   0  0
   -4.4875   -6.7500    0.0000 O   0  0
   -4.0630  -10.7735    0.0000 C   0  0
   -4.7775  -11.1859    0.0000 C   0  0
   -4.7778  -12.0109    0.0000 O   0  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
M  END

><pIC50 value against TTDS00306>
6.95860731484177

><pIC50 value against TTDR00212>
7.25963731050576

$$$$

  SciTegic04151115542D

 22 23  0  0  0  0            999 V2000
   24.5102   -7.8350    0.0000 C   0  0
   23.6862   -7.8296    0.0000 C   0  0
   23.2715   -8.5394    0.0000 C   0  0
   23.6795   -9.2551    0.0000 C   0  0
   24.5067   -9.2564    0.0000 C   0  0
   24.9178   -8.5459    0.0000 C   0  0
   25.7435   -8.5477    0.0000 S   0  0
   26.1549   -9.2637    0.0000 N   0  0
   25.9532   -7.7447    0.0000 O   0  0
   26.5663   -8.5454    0.0000 O   0  0
   22.4463   -8.5324    0.0000 N   0  0
   21.7312   -8.1190    0.0000 C   0  0
   21.0157   -8.5313    0.0000 N   0  0
   21.7319   -7.2932    0.0000 O   0  0
   20.3010   -8.1178    0.0000 C   0  0
   20.3035   -7.2918    0.0000 C   0  0
   19.5895   -6.8785    0.0000 C   0  0
   18.8731   -7.2907    0.0000 C   0  0
   18.8751   -8.1208    0.0000 C   0  0
   19.5896   -8.5305    0.0000 C   0  0
   19.5906   -6.0527    0.0000 C   0  0
   18.1610   -8.5356    0.0000 C   0  0
  3 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 17 21  1  0
  2  3  1  0
 19 22  1  0
M  END

><pIC50 value against TTDS00306>
5.75325529027616

><pIC50 value against TTDR00212>
8.20760831050175

$$$$

          11280715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
6.57675412606319

><pIC50 value against TTDR00212>
7.70553377383841

$$$$

  SciTegic01161211212D

 22 24  0  0  0  0            999 V2000
    5.0375   -5.7042    0.0000 C   0  0
    5.5167   -5.0292    0.0000 N   0  0
    7.8792   -5.7083    0.0000 S   0  0
    7.1708   -6.1250    0.0000 C   0  0
    5.0292   -4.3542    0.0000 C   0  0
    4.2417   -5.4417    0.0000 C   0  0
    5.7458   -6.1125    0.0000 C   0  0
    4.2417   -4.6167    0.0000 C   0  0
    6.4542   -5.7042    0.0000 C   0  0
    7.1667   -6.9500    0.0000 C   0  0
    8.2958   -6.4208    0.0000 O   0  0
    7.4750   -4.9958    0.0000 O   0  0
    5.2792   -3.5667    0.0000 O   0  0
    8.5958   -5.2958    0.0000 N   0  0
    5.7375   -6.9417    0.0000 C   0  0
    4.6167   -6.4167    0.0000 O   0  0
    6.4458   -7.3500    0.0000 C   0  0
    7.8750   -7.3625    0.0000 Cl  0  0
    3.5250   -5.8542    0.0000 C   0  0
    3.5250   -4.2042    0.0000 C   0  0
    2.8125   -5.4417    0.0000 C   0  0
    2.8125   -4.6167    0.0000 C   0  0
  2  1  1  0
  3  4  1  0
  4  9  2  0
  5  2  1  0
  6  1  1  0
  7  1  1  0
  8  6  1  0
  9  7  1  0
 10 17  2  0
 11  3  2  0
 12  3  2  0
 13  5  2  0
 14  3  1  0
 15  7  2  0
 16  1  1  0
 17 15  1  0
 18 10  1  0
 19  6  2  0
 20  8  2  0
 21 19  1  0
 22 21  2  0
  5  8  1  0
  4 10  1  0
 20 22  1  0
M  END

><pIC50 value against TTDS00306>
6.86012091359876

><pIC50 value against TTDR00212>
8.34678748622466

$$$$

  SciTegic12011113442D

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

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR00212>
8.31875876262441

$$$$

  SciTegic04151115542D

 21 22  0  0  0  0            999 V2000
   14.3513   -8.8371    0.0000 C   0  0
   13.5269   -8.8318    0.0000 C   0  0
   13.1118   -9.5421    0.0000 C   0  0
   13.5202  -10.2581    0.0000 C   0  0
   14.3478  -10.2594    0.0000 C   0  0
   14.7591   -9.5486    0.0000 C   0  0
   15.5854   -9.5503    0.0000 S   0  0
   15.9971  -10.2667    0.0000 N   0  0
   15.7952   -8.7468    0.0000 O   0  0
   16.4086   -9.5480    0.0000 O   0  0
   12.2861   -9.5350    0.0000 N   0  0
   11.5707   -9.1214    0.0000 C   0  0
   10.8548   -9.5339    0.0000 N   0  0
   11.5714   -8.2951    0.0000 O   0  0
   10.1394   -9.1202    0.0000 C   0  0
   10.1421   -8.2937    0.0000 C   0  0
    9.4276   -7.8801    0.0000 C   0  0
    8.7107   -8.2927    0.0000 C   0  0
    8.7127   -9.1232    0.0000 C   0  0
    9.4276   -9.5331    0.0000 C   0  0
    7.9949   -7.8799    0.0000 I   0  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 18 21  1  0
M  END

><pIC50 value against TTDS00306>
5.57938422937424

><pIC50 value against TTDR00212>
8.36653154442041

$$$$

  SciTegic06011109532D

 26 26  0  0  0  0            999 V2000
    9.1154  -22.5800    0.0000 O   0  0
    8.4020  -22.9911    0.0000 C   0  0  2  0  0  0
    8.4020  -23.8173    0.0000 C   0  0  2  0  0  0
    9.1154  -24.2283    0.0000 O   0  0
    7.6845  -24.2283    0.0000 C   0  0  1  0  0  0
    7.6845  -25.0546    0.0000 O   0  0
    6.9711  -23.8173    0.0000 C   0  0  2  0  0  0
    6.2577  -24.2283    0.0000 O   0  0
    6.9711  -22.9911    0.0000 C   0  0  2  0  0  0
    7.6845  -22.5800    0.0000 O   0  0
    6.2577  -22.5800    0.0000 C   0  0
    6.2577  -21.7537    0.0000 O   0  0
    5.5458  -21.3427    0.0000 S   0  0
    5.5458  -20.5206    0.0000 N   0  0
    5.1278  -22.0517    0.0000 O   0  0
    4.7209  -21.3375    0.0000 O   0  0
    6.2570  -25.0504    0.0000 C   0  0
    5.5447  -25.4609    0.0000 O   0  0
    6.9725  -25.4657    0.0000 C   0  0
    8.3964  -25.4657    0.0000 C   0  0
    8.3964  -26.2878    0.0000 O   0  0
    9.1161  -25.0504    0.0000 C   0  0
    9.8270  -23.8167    0.0000 C   0  0
   10.5393  -24.2271    0.0000 O   0  0
    9.8270  -22.9917    0.0000 C   0  0
    9.1161  -21.7579    0.0000 C   0  0
 12 13  1  0
  2  1  1  6
 13 14  1  0
  2  3  1  0
 13 15  2  0
  3  4  1  6
 13 16  2  0
  3  5  1  0
  8 17  1  0
  5  6  1  1
 17 18  2  0
 17 19  1  0
  5  7  1  0
  7  8  1  6
  6 20  1  0
  7  9  1  0
 20 21  2  0
 20 22  1  0
  9 10  1  0
  9 11  1  1
  4 23  1  0
 11 12  1  0
 23 24  2  0
 23 25  1  0
  2 10  1  0
  1 26  1  0
M  END

><pIC50 value against TTDS00306>
7.18045606445813

><pIC50 value against TTDR00212>
8.11918640771921

$$$$

          11280714492D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    4.7750   -2.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3417    0.6333    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0542   -3.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5167    0.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667    0.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417    1.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 11  2  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11 16  1  0     0  0
 12 15  2  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 14  2  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 19  1  0     0  0
 20 21  2  0     0  0
 12  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.39794000867204

><pIC50 value against TTDR00212>
7.08092190762393

$$$$

  CDK    9/16/09,10:1

 27 29  0  0  0  0  0  0  0  0999 V2000
   12.1726    0.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8914    0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8882    1.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1706    2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4602    0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4616    1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6740    1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1859    1.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718    0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4156   -0.2580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5916   -0.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2003   -1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1589    0.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3773   -1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9860   -1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4188   -2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470   -2.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6345   -1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464   -0.3246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1621   -1.7757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285   -3.1808    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6823   -3.1280    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4584   -1.6750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6001    2.0272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3071    2.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0178    1.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1849    2.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 12  1  0  0  0  0 
  8  9  1  0  0  0  0 
 14 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 15 20  1  0  0  0  0 
  4  6  1  0  0  0  0 
 16 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 17 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 18 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
  3 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  5  1  1  0  0  0  0 
 24 27  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.30980391997149

><pIC50 value against TTDR00212>
8.25963731050576

$$$$

          11280715542D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
   10.4336    1.4108    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7177    0.9964    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7218    0.1659    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4378   -0.2422    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0020    1.4068    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2910    1.8175    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5905    0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4101    2.1238    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1490    0.9990    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1506    0.1761    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0095   -0.2503    0.0000 S   0  0  0  0  0  0           0  0  0
    6.8664   -1.4985    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5828   -1.0852    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5800   -0.2547    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8646    0.1545    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2929    0.1605    0.0000 S   0  0  0  0  0  0           0  0  0
    8.2980   -1.4966    0.0000 S   0  0  3  0  0  0           0  0  0
    9.0083   -1.9083    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7105   -0.7821    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8888   -2.2130    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1516   -1.0857    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1512   -0.2628    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4354    0.1475    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.4372   -1.4983    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7226   -1.0859    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4373   -2.3233    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6337   -0.2677    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8267   -0.0963    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4143   -0.8109    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9665   -1.4238    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8669   -0.2331    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.8628    1.4127    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5779    1.0013    0.0000 N   0  0  3  0  0  0           0  0  0
   11.8615    2.2377    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6637    0.1841    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4710    0.0139    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8823    0.7290    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3293    1.3411    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 17 19  2  0     0  0
  3  4  2  0     0  0
 17 20  2  0     0  0
 21 22  2  0     0  0
  4 10  1  0     0  0
  1  2  2  0     0  0
 16 11  1  0     0  0
  3 11  1  0     0  0
 22 23  1  0     0  0
  2  5  1  0     0  0
 21 24  1  0     0  0
 21 12  1  0     0  0
 24 25  1  0     0  0
  9  1  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 12 13  2  0     0  0
  5  6  1  0     0  0
 13 14  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 25  1  0     0  0
 14 15  2  0     0  0
 10 31  1  0     0  0
 15 22  1  0     0  0
  9 32  1  0     0  0
  5  7  2  0     0  0
 32 33  1  0     0  0
 14 16  1  0     0  0
 32 34  2  0     0  0
 33 35  1  0     0  0
 13 17  1  0     0  0
  5  8  2  0     0  0
 17 18  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 33  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.33535802444388

><pIC50 value against TTDR00212>
6.72124639904717

$$$$

  SciTegic12011113542D

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

><pIC50 value against TTDS00306>
6.42481215507234

><pIC50 value against TTDR00212>
8.22184874961636

$$$$

          11280714492D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    4.2750    0.2125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.9917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500    0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1000    0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2750   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7042   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750    1.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9917   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6 12  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  2  2  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12 14  2  0     0  0
 13  7  1  0     0  0
 14 11  1  0     0  0
 15 10  2  0     0  0
 16 13  2  0     0  0
 17 13  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 15 12  1  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.61978875828839

><pIC50 value against TTDR00212>
7.17198493577602

$$$$

  SciTegic05161214222D

 26 27  0  0  0  0            999 V2000
   11.2026   -9.3533    0.0000 N   0  0
   10.4973   -9.7812    0.0000 C   0  0
    9.7741   -9.3844    0.0000 N   0  0
   10.5153  -10.6059    0.0000 S   0  0
    9.7562   -8.5596    0.0000 C   0  0  2  0  0  0
   10.4648   -8.1276    0.0000 O   0  0
   10.4489   -7.3064    0.0000 C   0  0  1  0  0  0
    9.7274   -6.9056    0.0000 C   0  0  2  0  0  0
    9.0203   -7.3324    0.0000 C   0  0  1  0  0  0
    9.0346   -8.1598    0.0000 C   0  0  1  0  0  0
    8.3275   -8.5847    0.0000 O   0  0
    8.2984   -6.9331    0.0000 O   0  0
    9.7126   -6.0809    0.0000 O   0  0
   11.1558   -6.8811    0.0000 C   0  0
   11.8775   -7.2807    0.0000 O   0  0
   12.6313   -9.3316    0.0000 C   0  0
   13.3529   -9.7362    0.0000 C   0  0
   14.0620   -9.3136    0.0000 C   0  0
   14.0507   -8.4866    0.0000 C   0  0
   13.3243   -8.0840    0.0000 C   0  0
   12.6182   -8.5089    0.0000 C   0  0
   14.7585   -8.0630    0.0000 S   0  0
   14.7456   -7.2382    0.0000 N   0  0
   15.1756   -8.7758    0.0000 O   0  0
   15.5780   -8.0556    0.0000 O   0  0
   11.9228   -9.7543    0.0000 C   0  0
  8 13  1  6
  2  4  2  0
  7 14  1  1
 14 15  1  0
  5  3  1  1
  5 10  1  0
 16 17  2  0
  6  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  8  9  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 16  1  0
  5  6  1  0
 19 22  1  0
 10 11  1  6
 22 23  1  0
  2  3  1  0
 22 24  2  0
  9 12  1  1
 22 25  2  0
  1  2  1  0
 16 26  1  0
 26  1  1  0
M  END

><pIC50 value against TTDS00306>
6.42365864979421

><pIC50 value against TTDR00212>
8.08618614761628

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00306>
7.74232142513082

><pIC50 value against TTDR00212>
7.80687540164554

$$$$

  SciTegic12011114242D

 17 18  0  0  0  0            999 V2000
    0.8732  -10.0951    0.0000 C   0  0
    0.8720  -10.9220    0.0000 N   0  0
    1.5864  -11.3347    0.0000 C   0  0
    2.3026  -10.9216    0.0000 C   0  0
    2.2997  -10.0914    0.0000 C   0  0
    1.5846   -9.6825    0.0000 C   0  0
    3.0173  -11.3327    0.0000 S   0  0
    3.7308  -10.9193    0.0000 N   0  0
    2.5987  -12.0441    0.0000 O   0  0
    3.4233  -12.0441    0.0000 O   0  0
    3.0097   -9.6765    0.0000 N   0  0
    3.7253  -10.0883    0.0000 C   0  0
    4.4356   -9.6769    0.0000 C   0  0
    4.4368   -8.8519    0.0000 C   0  0
    3.7213   -8.4401    0.0000 C   0  0
    3.0046   -8.8532    0.0000 C   0  0
    2.2894   -8.4429    0.0000 O   0  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
 11 12  1  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  4  7  1  0
  3  4  2  0
 11 16  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 11  1  0
  7  8  1  0
 16 17  2  0
M  END

><pIC50 value against TTDS00306>
6.31247103878537

><pIC50 value against TTDR00212>
8.04095860767891

$$$$

  SciTegic01161211252D

 23 25  0  0  0  0            999 V2000
    4.3582   -8.4842    0.0000 C   0  0
    4.3570   -9.3128    0.0000 N   0  0
    5.0728   -9.7262    0.0000 C   0  0
    5.7903   -9.3123    0.0000 C   0  0
    5.7874   -8.4806    0.0000 C   0  0
    5.0710   -8.0709    0.0000 C   0  0
    6.5013   -8.0648    0.0000 S   0  0
    6.5064   -9.7242    0.0000 S   0  0
    7.2212   -9.3101    0.0000 N   0  0
    6.0870  -10.4370    0.0000 O   0  0
    6.9132  -10.4370    0.0000 O   0  0
    6.4982   -7.2387    0.0000 C   0  0
    7.1668   -6.7484    0.0000 S   0  0
    5.8301   -6.7534    0.0000 N   0  0
    6.0824   -5.9668    0.0000 C   0  0
    6.9072   -5.9658    0.0000 C   0  0
    7.3169   -5.2522    0.0000 C   0  0
    6.9031   -4.5392    0.0000 C   0  0
    6.0751   -4.5441    0.0000 C   0  0
    5.6691   -5.2582    0.0000 C   0  0
    7.3147   -3.8217    0.0000 N   0  3
    6.8993   -3.1089    0.0000 O   0  0
    8.1397   -3.8183    0.0000 O   0  5
  8 11  2  0
  5  6  2  0
  7 12  1  0
 15 14  1  0
  6  1  1  0
 13 16  1  0
  1  2  2  0
 12 13  1  0
 14 12  2  0
  5  7  1  0
  3  4  2  0
 15 16  2  0
  4  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  8 10  2  0
  2  3  1  0
 21 22  2  0
 21 23  1  0
 18 21  1  0
M  CHG  2  21   1  23  -1
M  END

><pIC50 value against TTDS00306>
7.02319166266193

><pIC50 value against TTDR00212>
7.66554624884907

$$$$

  Mrv0541 04051115152D          

 22 24  0  0  0  0            999 V2000
   -1.7185    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253   -0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    1.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942    0.5370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2192    0.5370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7712    1.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386   -0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -0.1774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2192   -0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -0.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   -0.1774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5033   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -0.7586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -1.4261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -0.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -1.9110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
 16  4  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
 16  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7 13  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.67060212063896

><pIC50 value against TTDR00212>
5.72699872793626

$$$$

  SciTegic12011114242D

 21 22  0  0  0  0            999 V2000
   14.7171  -10.7347    0.0000 O   0  0
   12.5736  -11.1472    0.0000 C   0  0
   13.2895  -10.7347    0.0000 C   0  0
   14.0012  -11.1472    0.0000 C   0  0
   14.0012  -11.9722    0.0000 C   0  0
   13.2895  -12.3847    0.0000 C   0  0
   12.5736  -11.9722    0.0000 N   0  0
   13.2895   -9.9097    0.0000 S   0  0
   16.8605  -11.1472    0.0000 C   0  0
   16.1488  -10.7347    0.0000 C   0  0
   15.4329  -11.1472    0.0000 C   0  0
   15.4329  -11.9722    0.0000 C   0  0
   16.1488  -12.3847    0.0000 C   0  0
   16.8605  -11.9722    0.0000 N   0  0
   16.1488   -9.9097    0.0000 S   0  0
   12.5750   -9.4972    0.0000 N   0  0
   13.5000   -9.1083    0.0000 O   0  0
   14.1125   -9.9083    0.0000 O   0  0
   16.8633   -9.4972    0.0000 N   0  0
   15.3458  -10.1208    0.0000 O   0  0
   15.7292   -9.1917    0.0000 O   0  0
  2  7  2  0
  3  8  1  0
  1  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 10 15  1  0
  1 11  1  0
  8 16  1  0
  2  3  1  0
  8 17  2  0
  3  4  2  0
  8 18  2  0
  4  5  1  0
 15 19  1  0
  5  6  2  0
 15 20  2  0
  6  7  1  0
 15 21  2  0
M  END

><pIC50 value against TTDS00306>
7.26280735729526

><pIC50 value against TTDR00212>
8.22184874961636

$$$$

          11280715512D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    9.9111    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9099    0.5477    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6247    0.1348    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6229    1.7878    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3383    1.3787    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3371    0.5502    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0501    0.1372    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7688    0.5482    0.0000 C   0  0  3  0  0  0           0  0  0
   12.7699    1.3767    0.0000 C   0  0  3  0  0  0           0  0  0
   12.0524    1.7942    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1965    1.7874    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6264   -0.6902    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4854    1.7874    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1973    1.3685    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9123    1.7786    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9147    2.6045    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1962    3.0185    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4842    2.6061    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4821    0.1337    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6296    3.0162    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6255    1.3640    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
  5  6  1  0     0  0
  1 11  1  0     0  0
  3 12  1  0     0  0
  2  3  1  0     0  0
  9 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  4  1  1  0     0  0
 16 17  1  0     0  0
  5 10  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  6  7  1  0     0  0
  8 19  1  0     0  0
  7  8  1  0     0  0
 16 20  1  0     0  0
  8  9  1  0     0  0
 15 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.73518217699046

><pIC50 value against TTDR00212>
5.32605800136591

$$$$

          11280715482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
8.49485002168009

><pIC50 value against TTDR00212>
7.76955107862173

$$$$

  SciTegic01161211212D

 57 59  0  0  0  0            999 V2000
    2.8902  -10.6458    0.0000 C   0  0
    2.8891  -11.4732    0.0000 C   0  0
    3.6039  -11.8860    0.0000 C   0  0
    4.3203  -11.4727    0.0000 C   0  0
    4.3175  -10.6422    0.0000 C   0  0
    3.6021  -10.2330    0.0000 C   0  0
    2.1757  -10.2335    0.0000 C   0  0
    1.4613  -10.6461    0.0000 N   0  0
    5.0355  -11.8841    0.0000 S   0  0
    5.7493  -11.4704    0.0000 N   0  0
    4.6167  -12.5958    0.0000 O   0  0
    5.4417  -12.5958    0.0000 O   0  0
    0.7467  -10.2338    0.0000 S   0  0
    0.0324  -10.6465    0.0000 C   0  0  2  0  0  0
   -0.6836  -10.2270    0.0000 O   0  0
   -1.3959  -10.6362    0.0000 C   0  0  1  0  0  0
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   -0.6855  -11.8760    0.0000 C   0  0  1  0  0  0
    0.0329  -11.4652    0.0000 C   0  0  1  0  0  0
    0.7467  -11.8789    0.0000 O   0  0
   -2.1159  -11.8715    0.0000 O   0  0
   -0.6881  -12.7010    0.0000 O   0  0
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   -2.1171  -12.6965    0.0000 O   0  0
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   -3.5433  -12.6930    0.0000 O   0  0
   -4.9630  -10.2073    0.0000 O   0  0
   -4.9709  -11.8585    0.0000 O   0  0
   -3.5286   -9.3911    0.0000 C   0  0
   -4.9583   -9.3823    0.0000 C   0  0
   -5.6705   -8.9658    0.0000 C   0  0
   -4.2416   -8.9738    0.0000 O   0  0
   -5.6832  -11.4422    0.0000 C   0  0
   -6.4002  -11.8510    0.0000 C   0  0
   -5.6789  -10.6172    0.0000 O   0  0
   -4.2593  -13.1028    0.0000 C   0  0
   -4.2624  -13.9278    0.0000 C   0  0
   -4.9722  -12.6876    0.0000 O   0  0
   -2.8100   -8.9767    0.0000 O   0  0
   -2.8393   -8.1522    0.0000 C   0  0
   -3.5679   -7.7654    0.0000 C   0  0
   -2.1399   -7.7146    0.0000 O   0  0
   -2.1208  -11.0417    0.0000 H   0  0
 27 28  1  0
 14 13  1  1
 27 29  2  0
 14 15  1  0
 23 30  1  0
  1  7  1  0
 30 31  1  0
  3  4  2  0
 31 32  1  0
  7  8  1  0
 31 33  2  0
 34 21  1  0
 34 35  1  0
  4  9  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 18 19  1  0
 39 40  1  6
  4  5  1  0
 37 41  1  6
 19 20  1  6
 38 42  1  1
  9 10  1  0
 36 43  1  1
 17 21  1  6
 41 44  1  0
  2  3  1  0
 44 45  1  0
 18 22  1  1
 44 46  2  0
  9 11  2  0
 42 47  1  0
 16 23  1  1
 47 48  1  0
  5  6  2  0
 47 49  2  0
 22 24  1  0
 40 50  1  0
  9 12  2  0
 50 51  1  0
 24 25  1  0
 50 52  2  0
  6  1  1  0
 43 53  1  0
 24 26  2  0
 53 54  1  0
  8 13  1  0
 54 55  1  0
 20 27  1  0
 54 56  2  0
  1  2  2  0
 34 57  1  1
M  END

><pIC50 value against TTDS00306>
7.88272870434424

><pIC50 value against TTDR00212>
8.07058107428571

$$$$

  SciTegic05161214222D

 38 39  0  0  0  0            999 V2000
    1.5737  -12.9443    0.0000 C   0  0
    1.5407  -13.7686    0.0000 S   0  0
    2.2381  -14.2094    0.0000 N   0  0
    0.7159  -13.7275    0.0000 O   0  0
    1.0983  -14.4585    0.0000 O   0  0
    0.8118  -10.0706    0.0000 N   0  0
    0.1064  -10.4986    0.0000 C   0  0
   -0.6168  -10.1017    0.0000 N   0  0
    0.1244  -11.3234    0.0000 S   0  0
   -0.6348   -9.2769    0.0000 C   0  0  2  0  0  0
    0.0739   -8.8448    0.0000 O   0  0
    0.0580   -8.0236    0.0000 C   0  0  1  0  0  0
   -0.6635   -7.6228    0.0000 C   0  0  2  0  0  0
   -1.3707   -8.0496    0.0000 C   0  0  1  0  0  0
   -1.3564   -8.8771    0.0000 C   0  0  1  0  0  0
   -2.0635   -9.3020    0.0000 O   0  0
   -2.0926   -7.6502    0.0000 O   0  0
   -0.6784   -6.7979    0.0000 O   0  0
    0.7649   -7.5983    0.0000 C   0  0
    1.4867   -7.9979    0.0000 O   0  0
    1.5321  -10.4716    0.0000 C   0  0
   -2.7851   -8.9020    0.0000 C   0  0
   -2.7995   -8.0772    0.0000 O   0  0
   -3.4922   -9.3270    0.0000 C   0  0
   -2.1078   -6.8254    0.0000 C   0  0
   -2.8297   -6.4261    0.0000 C   0  0
   -1.4010   -6.3998    0.0000 O   0  0
    0.0286   -6.3727    0.0000 C   0  0
    0.0137   -5.5478    0.0000 O   0  0
    0.7503   -6.7723    0.0000 C   0  0
    1.5015   -8.8228    0.0000 C   0  0
    1.5450  -11.2965    0.0000 C   0  0
    0.8357  -11.7187    0.0000 C   0  0
    0.8482  -12.5428    0.0000 C   0  0
    2.2799  -12.5169    0.0000 C   0  0
    2.2638  -11.6941    0.0000 C   0  0
    0.7946   -9.2480    0.0000 O   0  0
    2.2233   -9.2223    0.0000 C   0  0
 10 11  1  0
 19 20  1  0
  2  3  1  0
 21  6  1  0
  1  2  1  0
 16 22  1  0
  6  7  1  0
 22 23  2  0
  2  4  2  0
 22 24  1  0
  7  8  1  0
 17 25  1  0
 10 15  1  0
 25 26  1  0
 11 12  1  0
 25 27  2  0
 12 13  1  0
 18 28  1  0
 13 14  1  0
 28 29  2  0
 14 15  1  0
 28 30  1  0
 20 31  1  0
 15 16  1  6
 21 32  1  0
  7  9  2  0
 32 33  2  0
 14 17  1  1
 33 34  1  0
 34  1  2  0
  2  5  2  0
  1 35  1  0
 13 18  1  6
 35 36  2  0
 36 32  1  0
 10  8  1  1
 31 37  2  0
 12 19  1  1
 31 38  1  0
M  END

><pIC50 value against TTDS00306>
8.10790539730952

><pIC50 value against TTDR00212>
8.1249387366083

$$$$

  SciTegic11161111432D

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

><pIC50 value against TTDS00306>
8.01772876696043

><pIC50 value against TTDR00212>
8.19382002601611

$$$$

          11280715122D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
6.43179827593301

><pIC50 value against TTDR00212>
6.43179827593301

$$$$

  Mrv0541 04051115152D          

 17 18  0  0  0  0            999 V2000
    1.6815    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    0.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    0.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909   -1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198   -1.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104   -0.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    2.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 14  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.55752023093555

><pIC50 value against TTDR00212>
6.02227639471115

$$$$

  SciTegic08171211362D

 29 31  0  0  0  0            999 V2000
    5.8280  -14.5788    0.0000 C   0  0  1  0  0  0
    5.8366  -15.4002    0.0000 C   0  0  2  0  0  0
    6.5498  -15.8078    0.0000 O   0  0
    5.1225  -15.8131    0.0000 C   0  0  1  0  0  0
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    4.4092  -15.4054    0.0000 C   0  0  1  0  0  0
    3.6987  -15.8204    0.0000 O   0  0
    4.4064  -14.5825    0.0000 C   0  0  2  0  0  0
    5.1147  -14.1711    0.0000 O   0  0
    3.6931  -14.1748    0.0000 C   0  0
    3.6882  -13.3557    0.0000 O   0  0
    7.2552  -14.5736    0.0000 C   0  0
    6.5410  -14.1616    0.0000 S   0  3
    7.9718  -14.1600    0.0000 C   0  0
    8.6352  -14.6463    0.0000 N   0  0
    9.3089  -14.1701    0.0000 N   0  0
    9.0587  -13.3821    0.0000 N   0  0
    8.2331  -13.3739    0.0000 C   0  0
    9.4658  -12.6612    0.0000 C   0  0
   10.2931  -12.6546    0.0000 C   0  0
   10.6959  -11.9348    0.0000 C   0  0
   10.2767  -11.2224    0.0000 C   0  0
    9.4462  -11.2343    0.0000 C   0  0
    9.0430  -11.9549    0.0000 C   0  0
   10.6784  -10.5014    0.0000 S   0  0
   11.0838   -9.7786    0.0000 N   0  0
   11.3995  -10.9068    0.0000 O   0  0
    9.9565  -10.1018    0.0000 O   0  0
    6.5384  -13.3401    0.0000 O   0  5
  2  3  1  6
  2  4  1  0
  4  5  1  1
  4  6  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
  6  7  1  1
 17 19  1  0
  6  8  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  8 10  1  1
 21 22  2  0
 10 11  1  0
 22 23  1  0
  1  9  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 13 12  1  0
 25 26  1  0
  1  2  1  0
 25 27  2  0
 12 14  1  0
 25 28  2  0
  1 13  1  1
 14 15  1  0
 13 29  1  0
M  CHG  2  13   1  29  -1
M  END

><pIC50 value against TTDS00306>
8.53760200210104

><pIC50 value against TTDR00212>
7.92445303860747

$$$$

  Mrv0541 04051115152D          

 22 24  0  0  0  0            999 V2000
   -1.9842   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -0.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -1.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -0.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9535   -0.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5056   -1.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -0.0105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9535    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    0.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -0.0105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7689    0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    2.0781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    2.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508    2.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    1.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
 16  4  1  0  0  0  0
  6  5  1  6  0  0  0
  7  6  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  1  0  0  0
 13  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR00212>
8.45593195564972

$$$$

          11280715482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
8.72124639904717

><pIC50 value against TTDR00212>
7.82390874094432

$$$$

  SciTegic11161111432D

 37 38  0  0  0  0            999 V2000
   14.1417  -15.7542    0.0000 O   0  0
   14.1458  -16.5792    0.0000 S   0  0
   14.8582  -16.1631    0.0000 O   0  0
   10.1708  -16.1417    0.0000 O   0  0
   10.5875  -16.8583    0.0000 S   0  0
   10.9998  -16.1392    0.0000 O   0  0
    4.1583  -22.2208    0.0000 N   0  0
    4.8728  -21.8083    0.0000 C   0  0  2  0  0  0
    5.5873  -22.2208    0.0000 C   0  0
    6.3017  -21.8083    0.0000 O   0  0
    5.5873  -23.0458    0.0000 O   0  0
    4.8728  -20.9833    0.0000 C   0  0
    5.5873  -20.5708    0.0000 C   0  0
    5.5873  -19.7458    0.0000 C   0  0
    6.3017  -19.3333    0.0000 C   0  0
    6.3017  -18.5083    0.0000 N   0  0
    7.0162  -18.0958    0.0000 C   0  0
    7.0162  -17.2708    0.0000 S   0  0
    7.7307  -18.5083    0.0000 N   0  0
    8.4452  -18.0958    0.0000 C   0  0
    4.8728  -23.4583    0.0000 B   0  0
    4.8728  -24.2833    0.0000 C   0  0
    4.1583  -23.0458    0.0000 C   0  0
    3.4439  -23.4583    0.0000 C   0  0
    4.1583  -24.6958    0.0000 C   0  0
    9.1595  -18.5107    0.0000 C   0  0
    9.8735  -18.0989    0.0000 C   0  0
    9.8739  -17.2730    0.0000 C   0  0
    9.1544  -16.8607    0.0000 C   0  0
    8.4434  -17.2748    0.0000 C   0  0
   11.3029  -17.2711    0.0000 N   0  0
   12.0172  -16.8584    0.0000 C   0  0
   12.7704  -17.1934    0.0000 S   0  0
   13.3223  -16.5802    0.0000 C   0  0
   12.9096  -15.8658    0.0000 N   0  0
   12.1027  -16.0376    0.0000 N   0  0
   14.5592  -17.2931    0.0000 N   0  0
 19 20  1  0
  5  4  2  0
 11 21  1  0
  8 12  1  1
 21 22  1  0
  6  5  2  0
 21 23  1  0
 12 13  1  0
 23 24  1  0
  7  8  1  0
 22 25  1  0
 13 14  1  0
 20 26  2  0
 26 27  1  0
 14 15  1  0
 27 28  2  0
  8  9  1  0
 28 29  1  0
 15 16  1  0
 29 30  2  0
 30 20  1  0
 28  5  1  0
  2  1  2  0
  5 31  1  0
 16 17  1  0
 31 32  1  0
 32 33  1  0
  9 10  2  0
 17 18  2  0
  3  2  2  0
 17 19  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 32  2  0
 34  2  1  0
  9 11  1  0
  2 37  1  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR00212>
8.15490195998574

$$$$

  Mrv0541 04051115152D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.00436480540245

><pIC50 value against TTDR00212>
5.05060999335509

$$$$

  SciTegic08241115302D

 20 20  0  0  0  0            999 V2000
    9.2583    1.4750    0.0000 O   0  0
   10.0833    1.4750    0.0000 S   0  0
    9.6708    2.1895    0.0000 O   0  0
    9.3778    0.2333    0.0000 C   0  0
    9.3766   -0.5940    0.0000 C   0  0
   10.0914   -1.0069    0.0000 C   0  0
   10.8079   -0.5936    0.0000 C   0  0
   10.8050    0.2370    0.0000 C   0  0
   10.0896    0.6461    0.0000 C   0  0
   10.8004    1.8857    0.0000 N   0  0
   10.0912   -1.8319    0.0000 O   0  0
   10.8056   -2.2446    0.0000 C   0  0
   11.5202   -1.8323    0.0000 C   0  0
   12.2345   -2.2449    0.0000 C   0  0
   12.9491   -1.8326    0.0000 C   0  0
   13.6635   -2.2453    0.0000 C   0  0
   14.3780   -1.8329    0.0000 O   0  0
   15.0924   -2.2456    0.0000 N   0  3
   15.8099   -1.8366    0.0000 O   0  0
   15.0951   -3.0739    0.0000 O   0  5
  3  2  2  0
  2  1  2  0
  5  6  1  0
  6 11  1  0
  8  9  2  0
 11 12  1  0
  9  4  1  0
 12 13  1  0
  4  5  2  0
 13 14  1  0
  9  2  1  0
 14 15  1  0
  6  7  2  0
 15 16  1  0
  2 10  1  0
 16 17  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
 18 20  1  0
M  CHG  2  18   1  20  -1
M  END

><pIC50 value against TTDS00306>
7.14874165128093

><pIC50 value against TTDR00212>
6.93554201077308

$$$$

  Mrv0541 04051115152D          

  8  8  0  0  0  0            999 V2000
   -0.5032   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.11350927482752

><pIC50 value against TTDR00212>
5.1249387366083

$$$$

  SciTegic05161214222D

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

><pIC50 value against TTDS00306>
8.13076828026902

><pIC50 value against TTDR00212>
8.06048074738138

$$$$

          11280715212D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    2.6167   -2.9417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6167   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    3.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7917   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292    2.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417    4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000    0.7708    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4625    2.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6000    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6 11  2  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11 18  1  0     0  0
 12 15  2  0     0  0
 13 22  1  0     0  0
 14  3  1  0     0  0
 15 20  1  0     0  0
 16  9  1  0     0  0
 17 10  2  0     0  0
 18 20  2  0     0  0
 19 17  1  0     0  0
 20 21  1  0     0  0
 21 13  1  0     0  0
 22 19  1  0     0  0
 16 19  2  0     0  0
 12  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.07572071393812

><pIC50 value against TTDR00212>
7.07572071393812

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00306>
7.87289520163519

><pIC50 value against TTDR00212>
7.80966830182971

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDS00306>
5.79317412396815

><pIC50 value against TTDR00212>
5.04287180232319

$$$$

  SciTegic01161211212D

 35 39  0  0  0  0            999 V2000
   -4.1223   -1.6291    0.0000 C   0  0
   -4.1234   -2.4565    0.0000 C   0  0
   -3.4086   -2.8694    0.0000 C   0  0
   -3.4104   -1.2164    0.0000 C   0  0
   -2.6950   -1.6255    0.0000 C   0  0
   -2.6916   -2.4586    0.0000 C   0  0
   -1.9724   -2.8699    0.0000 C   0  0
   -1.2520   -2.4527    0.0000 C   0  0  1  0  0  0
   -1.2555   -1.6196    0.0000 C   0  0  2  0  0  0
   -1.9793   -1.2037    0.0000 O   0  0
   -3.4101   -3.6944    0.0000 O   0  0
   -4.8368   -1.2168    0.0000 O   0  0
   -1.9702   -3.6949    0.0000 O   0  0
   -0.5364   -2.8632    0.0000 O   0  0
   -0.5423   -1.2049    0.0000 C   0  0
    0.1727   -1.6172    0.0000 C   0  0
    0.1625    0.0328    0.0000 C   0  0
   -0.5472   -0.3836    0.0000 C   0  0
    0.8833   -0.3773    0.0000 C   0  0
    0.8831   -1.2043    0.0000 C   0  0
    1.5952   -1.6156    0.0000 O   0  0
    2.3121   -1.2046    0.0000 C   0  0
    2.3122   -0.3776    0.0000 C   0  0
    1.5956    0.0383    0.0000 O   0  0
    3.0272    0.0340    0.0000 C   0  0
    3.7412   -0.3794    0.0000 O   0  0
    3.0259   -1.6182    0.0000 C   0  0
    3.0209   -2.4427    0.0000 C   0  0
    3.7339   -2.8563    0.0000 C   0  0
    4.4500   -2.4449    0.0000 C   0  0
    4.4487   -1.6156    0.0000 C   0  0
    3.7351   -1.2058    0.0000 C   0  0
    5.1604   -1.2061    0.0000 O   0  0
    5.1588   -0.3811    0.0000 C   0  0
    5.1644   -2.8576    0.0000 O   0  0
  4  1  1  0
 19 17  1  0
  5 10  1  0
 17 18  2  0
 18 15  1  0
 19 20  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5  6  1  0
  3 11  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
  1 12  1  0
 25 26  1  0
  2  3  1  0
 22 27  1  0
  7 13  2  0
 27 28  2  0
  3  6  2  0
 28 29  1  0
  8 14  1  1
 29 30  2  0
  1  2  2  0
 30 31  1  0
  9 15  1  6
 31 32  2  0
 32 27  1  0
  5  4  2  0
 15 16  2  0
 33 34  1  0
 31 33  1  0
 16 20  1  0
 30 35  1  0
M  END

><pIC50 value against TTDS00306>
5.60032627851896

><pIC50 value against TTDR00212>
5.0433514207948

$$$$

  SciTegic08241115302D

 21 21  0  0  0  0            999 V2000
    0.1333   -2.2708    0.0000 O   0  0
    0.9583   -2.2750    0.0000 S   0  0
    0.5494   -1.5584    0.0000 O   0  0
    0.2527   -3.5167    0.0000 C   0  0
    0.2515   -4.3440    0.0000 C   0  0
    0.9664   -4.7569    0.0000 C   0  0
    1.6828   -4.3436    0.0000 C   0  0
    1.6799   -3.5130    0.0000 C   0  0
    0.9646   -3.1039    0.0000 C   0  0
    1.6753   -1.8643    0.0000 N   0  0
    0.9662   -5.5819    0.0000 C   0  0
    0.2516   -5.9942    0.0000 O   0  0
    1.6805   -5.9946    0.0000 O   0  0
    2.3951   -5.5823    0.0000 C   0  0
    3.1095   -5.9949    0.0000 C   0  0
    3.8240   -5.5826    0.0000 C   0  0
    4.5384   -5.9953    0.0000 C   0  0
    5.2530   -5.5829    0.0000 O   0  0
    5.9674   -5.9956    0.0000 N   0  3
    6.6848   -5.5866    0.0000 O   0  0
    5.9700   -6.8239    0.0000 O   0  5
  2  1  2  0
  3  2  2  0
  5  6  1  0
  6 11  1  0
  8  9  2  0
 11 12  2  0
  9  4  1  0
 11 13  1  0
  4  5  2  0
 13 14  1  0
  9  2  1  0
 14 15  1  0
  6  7  2  0
 15 16  1  0
  2 10  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  7  8  1  0
 19 20  2  0
 19 21  1  0
M  CHG  2  19   1  21  -1
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR00212>
7.52287874528034

$$$$

          11280714492D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
7.43179827593301

><pIC50 value against TTDR00212>
7.67778070526608

$$$$

  SciTegic12131016252D

 18 19  0  0  0  0            999 V2000
    4.0502    1.6334    0.0000 C   0  0
    4.0502    0.8084    0.0000 N   0  0
    4.7628    0.4022    0.0000 C   0  0
    5.4753    0.8084    0.0000 C   0  0
    5.4753    1.6334    0.0000 C   0  0
    4.7628    2.0521    0.0000 C   0  0
    6.1915    2.0458    0.0000 O   0  0
    6.1897    0.3928    0.0000 S   0  0
    6.9012    0.8063    0.0000 N   0  0
    5.7706   -0.3151    0.0000 O   0  0
    6.5956   -0.3151    0.0000 O   0  0
    3.3358    0.3928    0.0000 C   0  0
    2.6203    0.8063    0.0000 C   0  0
    2.6221    1.6303    0.0000 C   0  0
    1.9073    2.0438    0.0000 C   0  0
    1.1960    1.6281    0.0000 C   0  0
    1.1999    0.7989    0.0000 C   0  0
    1.9111    0.3891    0.0000 C   0  0
  8  9  1  0
  2  3  1  0
  8 10  2  0
  3  4  2  0
  8 11  2  0
  4  5  1  0
  2 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  2  0
  5  7  2  0
 14 15  1  0
  1  2  1  0
 15 16  2  0
  4  8  1  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
 18 13  1  0
M  END

><pIC50 value against TTDS00306>
7.09691001300806

><pIC50 value against TTDR00212>
7.34486156518862

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00306>
8.11918640771921

><pIC50 value against TTDR00212>
8.10790539730952

$$$$

          11280715552D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
   -1.0232  -15.5210    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2829  -15.8790    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2944  -15.2858    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0900  -14.5553    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9094  -14.7030    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3245  -13.8466    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1496  -13.8513    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5682  -13.1385    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3933  -13.1432    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1576  -12.4212    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7954  -13.8636    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6197  -13.8686    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0356  -13.1531    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6242  -12.4355    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8013  -12.4340    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7514  -15.9078    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.7391  -16.7552    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.0225  -17.1657    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4555  -17.1657    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.4555  -17.9908    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1679  -16.7552    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.8843  -17.1657    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1679  -15.9302    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.4555  -15.5156    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8607  -13.1556    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6843  -13.1554    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8595  -13.9806    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8634  -12.3305    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0182  -17.9908    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3052  -18.3976    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7312  -18.4049    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1705  -18.4013    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1705  -19.2264    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8857  -17.9908    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5973  -16.7474    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3145  -17.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5930  -15.9224    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8795  -15.5210    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8809  -14.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5926  -14.2909    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5941  -13.4700    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3028  -14.7025    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  6     0  0
 17 19  1  0     0  0
 19 20  1  1     0  0
 19 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 16 24  1  0     0  0
 11 12  1  0     0  0
 13 25  1  0     0  0
  4  6  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  2  0     0  0
  2  3  2  0     0  0
 25 28  2  0     0  0
 13 14  1  0     0  0
 18 29  1  0     0  0
  6  7  1  0     0  0
 29 30  2  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
 15  9  1  0     0  0
 20 32  1  0     0  0
  1  2  1  0     0  0
 32 33  2  0     0  0
 16  1  1  1     0  0
 32 34  1  0     0  0
  7  8  1  0     0  0
 22 35  1  0     0  0
  3  4  1  0     0  0
 35 36  1  0     0  0
  8  9  1  0     0  0
 35 37  2  0     0  0
  4  5  2  0     0  0
 23 38  1  1     0  0
  8 10  2  0     0  0
 38 39  1  0     0  0
  5  1  1  0     0  0
 39 40  1  0     0  0
  9 11  2  0     0  0
 40 41  2  0     0  0
 40 42  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.34678748622466

><pIC50 value against TTDR00212>
7.88272870434424

$$$$

  SciTegic05161214222D

 27 28  0  0  0  0            999 V2000
   14.1567   -3.3038    0.0000 C   0  0
   14.1555   -4.1312    0.0000 C   0  0
   14.8703   -4.5440    0.0000 C   0  0
   15.5868   -4.1307    0.0000 C   0  0
   15.5839   -3.3002    0.0000 C   0  0
   14.8685   -2.8910    0.0000 C   0  0
   16.3019   -4.5421    0.0000 S   0  0
   17.0157   -4.1284    0.0000 N   0  0
   15.8831   -5.2538    0.0000 O   0  0
   16.7081   -5.2538    0.0000 O   0  0
   12.0132   -2.8918    0.0000 N   0  0
   11.2988   -3.3045    0.0000 C   0  0
   10.5842   -2.8921    0.0000 N   0  0
   11.2990   -4.1295    0.0000 S   0  0
   10.5840   -2.0671    0.0000 C   0  0  2  0  0  0
   11.3018   -1.6504    0.0000 O   0  0
   11.3036   -0.8290    0.0000 C   0  0  1  0  0  0
   10.5909   -0.4128    0.0000 C   0  0  1  0  0  0
    9.8747   -0.8242    0.0000 C   0  0  1  0  0  0
    9.8712   -1.6519    0.0000 C   0  0  1  0  0  0
    9.1551   -2.0615    0.0000 O   0  0
    9.1615   -0.4095    0.0000 O   0  0
   10.5938    0.4122    0.0000 O   0  0
   12.0195   -0.4190    0.0000 C   0  0
   12.7325   -0.8341    0.0000 O   0  0
   12.7277   -3.3041    0.0000 C   0  0
   13.4421   -2.8915    0.0000 C   0  0
 12 14  2  0
  4  7  1  0
 15 13  1  1
 15 16  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 10  2  0
 20 21  1  6
  2  3  1  0
 19 22  1  1
  5  6  2  0
 18 23  1  1
 11 12  1  0
 17 24  1  1
  6  1  1  0
 24 25  1  0
 12 13  1  0
 11 26  1  0
  1  2  2  0
 26 27  1  0
 27  1  1  0
M  END

><pIC50 value against TTDS00306>
8.03151705144606

><pIC50 value against TTDR00212>
7.99139982823808

$$$$

  SciTegic05161214222D

 58 60  0  0  0  0            999 V2000
    0.7802  -22.8945    0.0000 C   0  0
    0.7826  -23.7189    0.0000 C   0  0
    1.4948  -24.1320    0.0000 C   0  0
    2.2137  -23.7182    0.0000 C   0  0
    2.2093  -22.8890    0.0000 C   0  0
    1.4921  -22.4816    0.0000 C   0  0
    0.0683  -22.4823    0.0000 N   0  0
   -0.6474  -22.8950    0.0000 C   0  0
   -1.3592  -22.4828    0.0000 N   0  0
   -0.6471  -23.7200    0.0000 S   0  0
    2.9263  -24.1332    0.0000 S   0  0
    3.6412  -23.7190    0.0000 N   0  0
    2.5085  -24.8408    0.0000 O   0  0
    3.3335  -24.8408    0.0000 O   0  0
   -1.3595  -21.6578    0.0000 C   0  0  2  0  0  0
   -0.6428  -21.2389    0.0000 O   0  0
   -0.6401  -20.4193    0.0000 C   0  0  1  0  0  0
   -1.3533  -20.0012    0.0000 C   0  0  2  0  0  0
   -2.0718  -20.4121    0.0000 C   0  0  1  0  0  0
   -2.0729  -21.2411    0.0000 C   0  0  1  0  0  0
   -2.7913  -21.6492    0.0000 O   0  0
   -2.7857  -19.9962    0.0000 O   0  0
   -1.3531  -19.1762    0.0000 O   0  0
    0.0738  -20.0065    0.0000 C   0  0
    0.7874  -20.4228    0.0000 O   0  0
   -3.5046  -21.2365    0.0000 C   0  0
   -4.2188  -21.6446    0.0000 O   0  0
   -3.4995  -20.4115    0.0000 C   0  0
   -2.7817  -19.1712    0.0000 C   0  0
    0.7830  -21.2478    0.0000 C   0  0
    1.4967  -21.6642    0.0000 C   0  0
    0.0691  -21.6565    0.0000 O   0  0
   -2.0639  -18.7621    0.0000 O   0  0
   -3.4956  -18.7594    0.0000 C   0  0
   -0.6350  -18.7676    0.0000 C   0  0  1  0  0  0
    0.0732  -19.1827    0.0000 O   0  0
    0.7880  -18.7751    0.0000 C   0  0  1  0  0  0
    0.7947  -17.9538    0.0000 C   0  0  2  0  0  0
    0.0813  -17.5342    0.0000 C   0  0  1  0  0  0
   -0.6388  -17.9442    0.0000 C   0  0  1  0  0  0
   -1.3531  -17.5290    0.0000 O   0  0
    0.0858  -16.7092    0.0000 O   0  0
    1.5109  -17.5451    0.0000 O   0  0
    1.4992  -19.1956    0.0000 C   0  0
    1.4942  -20.0205    0.0000 O   0  0
   -1.3509  -18.3551    0.0000 H   0  0
   -1.3508  -16.7040    0.0000 C   0  0
   -2.0641  -16.2895    0.0000 O   0  0
   -0.6351  -16.2936    0.0000 C   0  0
    0.8025  -16.3006    0.0000 C   0  0
    0.8071  -15.4756    0.0000 O   0  0
    1.5147  -16.7170    0.0000 C   0  0
    2.2233  -17.9612    0.0000 C   0  0
    2.9399  -17.5523    0.0000 O   0  0
    2.2192  -18.7862    0.0000 C   0  0
    2.2062  -20.4373    0.0000 C   0  0
    2.2012  -21.2623    0.0000 O   0  0
    2.9232  -20.0292    0.0000 C   0  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
 15  9  1  1
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 19 22  1  1
 18 23  1  6
 17 24  1  1
 24 25  1  0
 21 26  1  0
 26 27  2  0
 26 28  1  0
 22 29  1  0
 25 30  1  0
 30 31  1  0
 30 32  2  0
 29 33  2  0
 29 34  1  0
 35 23  1  0
 35 36  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  6
 39 42  1  1
 38 43  1  6
 37 44  1  1
 44 45  1  0
 35 46  1  1
 41 47  1  0
  1  2  2  0
 47 48  2  0
  2  3  1  0
 47 49  1  0
  3  4  2  0
 42 50  1  0
  4  5  1  0
 50 51  2  0
  5  6  2  0
 50 52  1  0
  6  1  1  0
 43 53  1  0
  1  7  1  0
 53 54  2  0
  7  8  1  0
 53 55  1  0
  8  9  1  0
 45 56  1  0
  8 10  2  0
 56 57  2  0
  4 11  1  0
 56 58  1  0
M  END

><pIC50 value against TTDS00306>
6.26841123481326

><pIC50 value against TTDR00212>
7.99567862621736

$$$$

          11280714532D 1   1.00000     0.00000     0

 49 50  0     0  0            999 V2000
   10.6375   -1.0292    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4000   -1.9167    0.0000 S   0  0  3  0  0  0           0  0  0
    0.1125   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1250   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9500   -1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3292   -0.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7125   -2.4250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5375   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1500   -0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9125   -1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -3.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0125   -3.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1875   -2.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0500   -1.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0125   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7000   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5250   -4.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2667   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7750   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2250   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -3.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6000   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1375   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -4.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2500   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0500   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 31  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 19  1  0     0  0
 10 25  1  0     0  0
 11 27  1  0     0  0
 12 28  1  0     0  0
 13 34  1  0     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16 36  1  0     0  0
 17 26  1  0     0  0
 18 10  1  0     0  0
 19 37  1  0     0  0
 20  9  2  0     0  0
 21 10  2  0     0  0
 22 12  2  0     0  0
 23 13  2  0     0  0
 24 11  2  0     0  0
 25 16  1  0     0  0
 26  9  1  0     0  0
 27 16  1  0     0  0
 28 17  1  0     0  0
 29 45  1  0     0  0
 30  4  1  0     0  0
 31 49  2  0     0  0
 32 47  1  0     0  0
 33  4  2  0     0  0
 34 29  1  0     0  0
 35 17  1  0     0  0
 36 44  1  0     0  0
 37 39  1  0     0  0
 38 18  1  0     0  0
 39 48  2  0     0  0
 40 38  1  0     0  0
 41 13  1  0     0  0
 42 11  1  0     0  0
 43 12  1  0     0  0
 44 29  1  0     0  0
 45 35  1  0     0  0
 46 30  2  0     0  0
 47 40  2  0     0  0
 48 33  1  0     0  0
 49 40  1  0     0  0
 39 46  1  0     0  0
  3 32  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.72124639904717

><pIC50 value against TTDR00212>
8.39794000867204

$$$$

  SciTegic03291108482D

 24 25  0  0  0  0            999 V2000
   -0.8633    3.1269    0.0000 S   0  0
   -5.1501   -3.4731    0.0000 F   0  0
   -4.0231   -3.7751    0.0000 F   0  0
   -4.8481   -2.3461    0.0000 F   0  0
   -0.8633    3.9519    0.0000 O   0  0
   -0.0383    3.1269    0.0000 O   0  0
   -2.2922   -0.1731    0.0000 O   0  0
   -0.8633   -0.1731    0.0000 N   0  0
   -1.5777   -1.4106    0.0000 N   0  0
   -1.6883    3.1269    0.0000 N   0  0
   -0.8633    2.3019    0.0000 C   0  0
   -3.7211   -2.6481    0.0000 C   0  0
   -4.4356   -3.0606    0.0000 C   0  0
   -0.8633    0.6519    0.0000 C   0  0
   -2.2922   -1.8231    0.0000 C   0  0
   -0.1488    1.8894    0.0000 C   0  0
   -1.5777    1.8894    0.0000 C   0  0
   -3.7211   -1.8231    0.0000 C   0  0
   -3.0067   -3.0606    0.0000 C   0  0
   -0.1488    1.0644    0.0000 C   0  0
   -1.5777    1.0644    0.0000 C   0  0
   -1.5777   -0.5856    0.0000 C   0  0
   -3.0067   -1.4106    0.0000 C   0  0
   -2.2922   -2.6481    0.0000 C   0  0
  1  5  2  0
  1  6  2  0
  1 10  1  0
  1 11  1  0
  2 13  1  0
  3 13  1  0
  4 13  1  0
  7 22  2  0
  8 14  1  0
  8 22  1  0
  9 15  1  0
  9 22  1  0
 11 16  2  0
 11 17  1  0
 12 13  1  0
 12 18  2  0
 12 19  1  0
 14 20  2  0
 14 21  1  0
 15 23  2  0
 15 24  1  0
 16 20  1  0
 17 21  2  0
 18 23  1  0
 19 24  2  0
M  END

><pIC50 value against TTDS00306>
5.93930215964639

><pIC50 value against TTDR00212>
8.63827216398241

$$$$

          11280715422D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    2.5917    1.0208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5792   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -5.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1500   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -4.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -3.5292    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6000    1.8458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4375   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -3.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -6.0000    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2917   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  2  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11  5  2  0     0  0
 12 19  1  0     0  0
 13  3  2  0     0  0
 14  3  1  0     0  0
 15 11  1  0     0  0
 16 13  1  0     0  0
 17 14  2  0     0  0
 18 17  1  0     0  0
 19 21  1  0     0  0
 20  5  1  0     0  0
 21 18  1  0     0  0
 22 11  1  0     0  0
 23 20  2  0     0  0
 24 23  1  0     0  0
 18 16  2  0     0  0
 22 24  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR00212>
8.72124639904717

$$$$

  SciTegic01161211252D

 28 29  0  0  0  0            999 V2000
    1.7173   -4.0508    0.0000 C   0  0
    1.7162   -3.2234    0.0000 C   0  0
    2.4310   -2.8106    0.0000 C   0  0
    3.1474   -3.2239    0.0000 C   0  0
    3.1445   -4.0544    0.0000 C   0  0
    2.4292   -4.4636    0.0000 C   0  0
    1.0027   -4.4631    0.0000 C   0  0
    3.8625   -2.8125    0.0000 S   0  0
    4.5763   -3.2262    0.0000 N   0  0
    3.4437   -2.1008    0.0000 O   0  0
    4.2687   -2.1008    0.0000 O   0  0
    0.2884   -4.0505    0.0000 C   0  0
   -0.4262   -4.4628    0.0000 N   0  0
   -1.1408   -4.0505    0.0000 S   0  0
   -1.8551   -4.4631    0.0000 C   0  0  2  0  0  0
   -2.5711   -4.0437    0.0000 O   0  0
   -3.2834   -4.4528    0.0000 C   0  0  1  0  0  0
   -3.2874   -5.2782    0.0000 C   0  0  1  0  0  0
   -2.5730   -5.6927    0.0000 C   0  0  1  0  0  0
   -1.8546   -5.2819    0.0000 C   0  0  1  0  0  0
   -1.1408   -5.6956    0.0000 O   0  0
   -4.0034   -5.6881    0.0000 O   0  0
   -2.5756   -6.5177    0.0000 O   0  0
   -3.9964   -4.0378    0.0000 C   0  0
   -0.7333   -3.3333    0.0000 O   0  0
   -1.5583   -3.3333    0.0000 O   0  0
   -3.9954   -3.2137    0.0000 O   0  0
   -4.7143   -4.4486    0.0000 O   0  0
 13 14  1  0
  1  7  1  0
 15 14  1  1
 15 16  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 18 22  1  1
  8 11  2  0
 19 23  1  1
  5  6  2  0
 17 24  1  1
  7 12  1  0
 14 25  2  0
  6  1  1  0
 14 26  2  0
 12 13  1  0
  1  2  2  0
 24 27  1  0
 24 28  2  0
M  END

><pIC50 value against TTDS00306>
8.32790214206428

><pIC50 value against TTDR00212>
8.02227639471115

$$$$

          11280715122D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    2.6542    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625    0.9833    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0167    1.2875    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3167    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -0.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5292    0.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6042    1.2500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1125    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2625    1.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9708    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125    0.0125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9750    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6875    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8333    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 17  1  0     0  0
 13  8  2  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16  8  1  0     0  0
 17 18  1  0     0  0
 18 16  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.2839966563652

><pIC50 value against TTDR00212>
6.2839966563652

$$$$

  SciTegic01161211232D

 24 26  0  0  0  0            999 V2000
   -5.5642   -3.7599    0.0000 C   0  0
   -5.5654   -4.5866    0.0000 C   0  0
   -4.8510   -4.9992    0.0000 C   0  0
   -4.1351   -4.5862    0.0000 C   0  0
   -4.8528   -3.3474    0.0000 C   0  0
   -4.1326   -3.7550    0.0000 C   0  0
   -3.4235   -3.3374    0.0000 C   0  0
   -3.4283   -2.5105    0.0000 C   0  0
   -4.1485   -2.1028    0.0000 C   0  0
   -4.8639   -2.5222    0.0000 O   0  0
   -2.7065   -3.7445    0.0000 O   0  0
   -2.7173   -2.0931    0.0000 C   0  0
   -2.0004   -2.5002    0.0000 N   0  0
   -1.2894   -2.0829    0.0000 C   0  0
   -0.5744   -2.4937    0.0000 C   0  0
    0.1361   -2.0770    0.0000 C   0  0
    0.1306   -1.2517    0.0000 C   0  0
   -0.5913   -0.8448    0.0000 C   0  0
   -1.2989   -1.2638    0.0000 C   0  0
    0.8410   -0.8334    0.0000 S   0  0
    1.5585   -1.2395    0.0000 N   0  0
    0.1207   -0.4205    0.0000 O   0  0
    1.4198   -0.2456    0.0000 O   0  0
   -4.8512   -5.8237    0.0000 C   0  0
  8 12  1  0
  2  3  2  0
 12 13  2  0
  1  2  1  0
 13 14  1  0
  3  4  1  0
 14 15  2  0
  4  6  2  0
 15 16  1  0
  5  1  2  0
 16 17  2  0
  5 10  1  0
 17 18  1  0
  6  7  1  0
 18 19  2  0
 19 14  1  0
  7  8  1  0
 17 20  1  0
  8  9  2  0
 20 21  1  0
  9 10  1  0
 20 22  2  0
  5  6  1  0
 20 23  2  0
  7 11  2  0
  3 24  1  0
M  END

><pIC50 value against TTDS00306>
7.45593195564972

><pIC50 value against TTDR00212>
7.2839966563652

$$$$

          11280715032D 1   1.00000     0.00000     0

 16 17  0     0  0            999 V2000
    4.0750   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3667   -0.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1917   -1.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3750   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    0.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542    0.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2000   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9500   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  5  2  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  7  2  0     0  0
 14  7  2  0     0  0
 15 10  2  0     0  0
 16  7  1  0     0  0
  6  3  1  0     0  0
  9 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR00212>
7.30102999566398

$$$$

          11280715462D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    5.9917   -3.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9917   -7.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -9.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5625   -7.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9917   -8.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -7.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -8.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7125   -9.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -6.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4250   -7.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7042   -7.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -9.2292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4250   -8.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -7.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2750   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  7  2  0     0  0
  4  6  2  0     0  0
  5  2  2  0     0  0
  6 12  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12 20  1  0     0  0
 13 19  1  0     0  0
 14  1  1  0     0  0
 15 13  2  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18  7  1  0     0  0
 19 11  1  0     0  0
 20 21  1  0     0  0
 21 23  1  0     0  0
 22 13  1  0     0  0
 23 17  2  0     0  0
 24 16  1  0     0  0
 24 21  2  0     0  0
  3  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.53760200210104

><pIC50 value against TTDR00212>
7.99139982823808

$$$$

  SciTegic01161211222D

 12 12  0  0  0  0            999 V2000
    9.5253   -3.5975    0.0000 C   0  0
    9.5241   -4.4242    0.0000 C   0  0
   10.2385   -4.8368    0.0000 C   0  0
   10.9544   -4.4238    0.0000 C   0  0
   10.9515   -3.5938    0.0000 C   0  0
   10.2367   -3.1850    0.0000 C   0  0
   10.2342   -2.3606    0.0000 S   0  0
   10.9469   -1.9463    0.0000 N   0  0
    9.4310   -2.5690    0.0000 O   0  0
    9.8140   -1.6406    0.0000 O   0  0
   10.2383   -5.6613    0.0000 N   0  0
   11.6690   -4.8349    0.0000 I   0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
  4 12  1  0
M  END

><pIC50 value against TTDS00306>
7.15490195998574

><pIC50 value against TTDR00212>
7.95860731484177

$$$$

  SciTegic01091216402D

 18 19  0  0  0  0            999 V2000
    6.3869   -5.0173    0.0000 S   0  0
    5.6694   -4.6077    0.0000 O   0  0
    5.6735   -5.4338    0.0000 O   0  0
    2.6872   -5.7334    0.0000 C   0  0
    2.2699   -6.4447    0.0000 C   0  0
    2.6772   -7.1596    0.0000 C   0  0
    3.5017   -7.1644    0.0000 C   0  0
    3.9171   -6.4484    0.0000 C   0  0
    3.5074   -5.7364    0.0000 C   0  0
    4.7447   -6.4450    0.0000 C   0  0
    5.5708   -6.4453    0.0000 C   0  0
    6.3969   -6.4457    0.0000 C   0  0
    6.8050   -7.1608    0.0000 C   0  0
    7.6304   -7.1615    0.0000 C   0  0
    8.0446   -6.4458    0.0000 C   0  0
    7.6274   -5.7278    0.0000 C   0  0
    6.8035   -5.7306    0.0000 C   0  0
    6.7963   -4.2997    0.0000 N   0  0
  1  3  2  0
  8 10  1  0
  5  6  1  0
 10 11  3  0
 11 12  1  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
 17  1  1  0
  9  4  1  0
  1 18  1  0
M  END

><pIC50 value against TTDS00306>
5.30539480106643

><pIC50 value against TTDR00212>
8

$$$$

          11280714492D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    5.0792    0.2000    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8042   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -3.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0875   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000    0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667    0.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792    1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3750   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11 13  1  0     0  0
 12  2  1  0     0  0
 13 10  2  0     0  0
 14  9  1  0     0  0
 15 12  1  0     0  0
 16 12  1  0     0  0
 14 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.58838029403677

><pIC50 value against TTDR00212>
6.86012091359876

$$$$

          11280715122D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
6.0268721464003

><pIC50 value against TTDR00212>
6.0268721464003

$$$$

  SciTegic01161211212D

 11 11  0  0  0  0            999 V2000
   -0.4970    1.3076    0.0000 C   0  0
   -0.4981    0.4807    0.0000 C   0  0
    0.2163    0.0681    0.0000 C   0  0
    0.9323    0.4812    0.0000 C   0  0
    0.9295    1.3112    0.0000 C   0  0
    0.2145    1.7201    0.0000 C   0  0
    0.2120    2.5446    0.0000 S   0  0
    0.9249    2.9591    0.0000 N   0  0
   -0.5914    2.3361    0.0000 O   0  0
   -0.2082    3.2648    0.0000 O   0  0
    1.6470    0.0701    0.0000 N   0  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  4 11  1  0
M  END

><pIC50 value against TTDS00306>
6.61978875828839

><pIC50 value against TTDR00212>
6.90308998699194

$$$$

  SciTegic05161214222D

 39 40  0  0  0  0            999 V2000
    2.2442  -21.4580    0.0000 C   0  0
    2.2430  -22.2853    0.0000 C   0  0
    2.9578  -22.6982    0.0000 C   0  0
    3.6743  -22.2848    0.0000 C   0  0
    3.6714  -21.4543    0.0000 C   0  0
    2.9560  -21.0452    0.0000 C   0  0
    4.3894  -22.6962    0.0000 S   0  0
    5.1032  -22.2826    0.0000 N   0  0
    3.9706  -23.4080    0.0000 O   0  0
    4.7956  -23.4080    0.0000 O   0  0
    0.1007  -21.0460    0.0000 N   0  0
   -0.6137  -21.4586    0.0000 C   0  0
   -1.3283  -21.0463    0.0000 N   0  0
   -0.6135  -22.2836    0.0000 S   0  0
   -1.3285  -20.2213    0.0000 C   0  0  2  0  0  0
   -0.6107  -19.8046    0.0000 O   0  0
   -0.6089  -18.9832    0.0000 C   0  0  1  0  0  0
   -1.3216  -18.5670    0.0000 C   0  0  2  0  0  0
   -2.0378  -18.9784    0.0000 C   0  0  1  0  0  0
   -2.0413  -19.8060    0.0000 C   0  0  1  0  0  0
   -2.7574  -20.2156    0.0000 O   0  0
   -2.7510  -18.5636    0.0000 O   0  0
   -1.3187  -17.7420    0.0000 O   0  0
    0.1070  -18.5732    0.0000 C   0  0
    0.8200  -18.9882    0.0000 O   0  0
   -3.4702  -19.8002    0.0000 C   0  0
   -4.1863  -20.2099    0.0000 O   0  0
   -3.4669  -18.9753    0.0000 C   0  0
   -2.7484  -17.7386    0.0000 C   0  0
    0.8171  -19.8132    0.0000 C   0  0
    1.5301  -20.2282    0.0000 O   0  0
    0.1012  -20.2232    0.0000 C   0  0
   -0.6028  -17.3320    0.0000 C   0  0
   -0.5999  -16.5070    0.0000 O   0  0
    0.1102  -17.7470    0.0000 C   0  0
   -2.0326  -17.3284    0.0000 O   0  0
   -3.4615  -17.3239    0.0000 C   0  0
    0.8152  -21.4583    0.0000 C   0  0
    1.5296  -21.0456    0.0000 C   0  0
 18 19  1  0
 19 20  1  0
  7 10  2  0
 20 21  1  6
  2  3  1  0
 19 22  1  1
  5  6  2  0
 18 23  1  6
 11 12  1  0
 17 24  1  1
  6  1  1  0
 24 25  1  0
 12 13  1  0
 21 26  1  0
  1  2  2  0
 26 27  2  0
 12 14  2  0
 26 28  1  0
  4  7  1  0
 22 29  1  0
 15 13  1  1
 25 30  1  0
 15 16  1  0
 30 31  2  0
  3  4  2  0
 30 32  1  0
  7  8  1  0
 23 33  1  0
 33 34  2  0
  7  9  2  0
 33 35  1  0
  4  5  1  0
 29 36  2  0
 15 20  1  0
 29 37  1  0
 16 17  1  0
 11 38  1  0
 17 18  1  0
 38 39  1  0
 39  1  1  0
M  END

><pIC50 value against TTDS00306>
8.13667713987954

><pIC50 value against TTDR00212>
8.05060999335509

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDS00306>
5.31069114087638

><pIC50 value against TTDR00212>
8.92081875395237

$$$$

  SciTegic12141210072D

 45 46  0  0  0  0            999 V2000
   13.0526   -2.3763    0.0000 C   0  0
    0.9096   -3.6043    0.0000 C   0  0
   13.8542   -2.1546    0.0000 S   0  0
    0.1081   -3.3826    0.0000 S   0  0
   12.3875   -1.8818    0.0000 S   0  0
    1.5748   -3.1097    0.0000 S   0  0
    2.2399   -3.5872    0.0000 C   0  0
   11.7224   -2.3593    0.0000 C   0  0
    1.1655   -4.3718    0.0000 N   0  0
   12.7968   -3.1438    0.0000 N   0  0
    1.9841   -4.3547    0.0000 N   0  0
   11.9782   -3.1438    0.0000 N   0  0
   11.0061   -1.9500    0.0000 N   0  0
    2.9562   -3.1779    0.0000 N   0  0
    3.6555   -3.5872    0.0000 C   0  0
   10.3068   -2.3763    0.0000 C   0  0
   14.0759   -2.9562    0.0000 O   0  0
   13.6154   -1.3531    0.0000 O   0  0
    0.3298   -2.5810    0.0000 O   0  0
   -0.1307   -4.1842    0.0000 O   0  0
   10.2898   -4.8493    0.0000 C   0  0
    5.8044   -4.8493    0.0000 C   0  0
    7.7486   -5.1392    0.0000 C   0  0
   14.6558   -1.9329    0.0000 N   0  0
   -0.6935   -3.1609    0.0000 N   0  0
    9.5905   -3.6043    0.0000 N   0  0
    5.0881   -3.6043    0.0000 N   0  0
    3.6555   -4.4229    0.0000 O   0  0
    9.5905   -1.9500    0.0000 O   0  0
    4.3888   -3.1779    0.0000 C   0  0
   10.3068   -3.1950    0.0000 C   0  0
   10.2898   -5.6679    0.0000 O   0  0
    6.5207   -4.4400    0.0000 O   0  0
    8.5672   -5.1392    0.0000 O   0  0
    9.5735   -4.4229    0.0000 C   0  0
    5.0881   -4.4229    0.0000 C   0  0
    7.3393   -3.6043    0.0000 N   0  0
    7.3393   -4.4229    0.0000 C   0  0
    5.8044   -3.1950    0.0000 C   0  0
    8.8742   -3.1950    0.0000 C   0  0
    7.3222   -5.8385    0.0000 O   0  0
    5.7873   -5.6679    0.0000 O   0  0
   11.0061   -4.4229    0.0000 O   0  0
    6.6400   -3.1950    0.0000 C   0  0
    8.0556   -3.1950    0.0000 C   0  0
  2  6  1  0
  3  1  1  0
  4  2  1  0
  5  1  1  0
  6  7  1  0
  7 14  1  0
  8  5  1  0
  9 11  1  0
 10  1  2  0
 11  7  2  0
 12 10  1  0
 13  8  1  0
 14 15  1  0
 15 30  1  0
 16 13  1  0
 17  3  2  0
 18  3  2  0
 19  4  2  0
 20  4  2  0
 21 35  1  0
 22 36  1  0
 23 38  1  0
 24  3  1  0
 25  4  1  0
 26 31  1  0
 27 39  1  0
 28 15  2  0
 29 16  2  0
 30 27  1  0
 31 16  1  0
 32 21  2  0
 33 22  2  0
 34 23  2  0
 35 26  1  0
 36 27  1  0
 37 45  1  0
 38 37  1  0
 39 44  1  0
 40 26  1  0
 41 23  1  0
 42 22  1  0
 43 21  1  0
 44 37  1  0
 45 40  1  0
  8 12  2  0
  9  2  2  0
M  END

><pIC50 value against TTDS00306>
9

><pIC50 value against TTDR00212>
8.55284196865778

$$$$

  CDK    9/16/09,9:20

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

><pIC50 value against TTDS00306>
5.20901152491118

><pIC50 value against TTDR00212>
5.17392519729917

$$$$

  Mrv0541 04051115152D          

 11 11  0  0  0  0            999 V2000
   -0.2510   -0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510    1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634    0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510   -1.0489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -2.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510    2.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -1.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.20760831050175

><pIC50 value against TTDR00212>
5.38721614328026

$$$$

  SciTegic08171211382D

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

><pIC50 value against TTDS00306>
8.16749108729376

><pIC50 value against TTDR00212>
8.02227639471115

$$$$

  SciTegic11161111432D

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

><pIC50 value against TTDS00306>
8.01322826573375

><pIC50 value against TTDR00212>
8.20065945054642

$$$$

  SciTegic04151115542D

 22 23  0  0  0  0            999 V2000
   25.8614  -13.4193    0.0000 C   0  0
   25.0375  -13.4140    0.0000 C   0  0
   24.6228  -14.1238    0.0000 C   0  0
   25.0308  -14.8393    0.0000 C   0  0
   25.8579  -14.8407    0.0000 C   0  0
   26.2690  -14.1303    0.0000 C   0  0
   27.0948  -14.1320    0.0000 S   0  0
   27.5062  -14.8479    0.0000 N   0  0
   27.3045  -13.3290    0.0000 O   0  0
   27.9175  -14.1298    0.0000 O   0  0
   23.7975  -14.1168    0.0000 N   0  0
   23.0825  -13.7033    0.0000 C   0  0
   22.3670  -14.1156    0.0000 N   0  0
   23.0832  -12.8775    0.0000 O   0  0
   21.6522  -13.7022    0.0000 C   0  0
   21.6547  -12.8761    0.0000 C   0  0
   20.9408  -12.4627    0.0000 C   0  0
   20.2243  -12.8751    0.0000 C   0  0
   20.2263  -13.7052    0.0000 C   0  0
   20.9409  -14.1148    0.0000 C   0  0
   20.9430  -14.9405    0.0000 O   0  0
   20.2289  -15.3553    0.0000 C   0  0
  3 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
M  END

><pIC50 value against TTDS00306>
5.39040559077478

><pIC50 value against TTDR00212>
7.21324857785444

$$$$

  SciTegic12011114592D

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

><pIC50 value against TTDS00306>
6.0087739243075

><pIC50 value against TTDR00212>
8.06550154875643

$$$$

  SciTegic12011113442D

 28 28  0  0  0  0            999 V2000
    0.6958   -0.4625    0.0000 O   0  0
    0.2875    0.2500    0.0000 S   0  0
   -0.1254   -0.4599    0.0000 O   0  0
   -0.4244    0.6611    0.0000 N   0  0
   -0.4244   -0.9939    0.0000 O   0  0
   -1.8583   -1.8215    0.0000 O   0  0
   -3.2882   -0.9940    0.0000 O   0  0
   -1.8584    0.6611    0.0000 O   0  0
   -1.1372    0.2495    0.0000 C   0  0  2  0  0  0
   -1.1372   -0.5780    0.0000 C   0  0  1  0  0  0
   -1.8584   -0.9940    0.0000 C   0  0  2  0  0  0
   -2.5712   -0.5781    0.0000 C   0  0  1  0  0  0
   -2.5712    0.2494    0.0000 C   0  0  1  0  0  0
   -3.2882    0.6610    0.0000 C   0  0
   -0.4281   -1.8189    0.0000 C   0  0
    0.2846   -2.2345    0.0000 C   0  0
   -1.1444   -2.2282    0.0000 O   0  0
   -2.5728   -2.2341    0.0000 C   0  0
   -2.5727   -3.0591    0.0000 O   0  0
   -3.2873   -1.8216    0.0000 C   0  0
   -4.0035   -0.5829    0.0000 C   0  0
   -4.7172   -0.9967    0.0000 C   0  0
   -3.2902    1.4860    0.0000 O   0  0
   -4.0057    1.8968    0.0000 C   0  0
   -4.0077    2.7218    0.0000 O   0  0
   -4.7192    1.4826    0.0000 C   0  0
   -4.0051    0.2421    0.0000 O   0  0
    1.0046    0.6613    0.0000 N   0  0
  3  2  2  0
  5 15  1  0
 15 16  1  0
  2  1  2  0
 15 17  2  0
 13  8  1  0
  6 18  1  0
  8  9  1  0
 18 19  2  0
  9 10  1  0
 18 20  1  0
 10 11  1  0
  7 21  1  0
 11 12  1  0
 21 22  1  0
 12 13  1  0
 14 23  1  0
 13 14  1  1
 23 24  1  0
  9  4  1  1
 24 25  2  0
 10  5  1  6
 24 26  1  0
 11  6  1  1
 21 27  2  0
  4  2  1  0
 12  7  1  6
  2 28  1  0
M  END

><pIC50 value against TTDS00306>
7.09151498112135

><pIC50 value against TTDR00212>
8.26760624017703

$$$$

  SciTegic01091216402D

 19 20  0  0  0  0            999 V2000
   18.1930   -0.9511    0.0000 S   0  0
   18.1905   -0.1254    0.0000 O   0  0
   17.4767   -0.5405    0.0000 O   0  0
   12.8445   -1.6730    0.0000 C   0  0
   12.4274   -2.3840    0.0000 C   0  0
   12.8345   -3.0985    0.0000 C   0  0
   13.6586   -3.1034    0.0000 C   0  0
   14.0738   -2.3877    0.0000 C   0  0
   13.6643   -1.6760    0.0000 C   0  0
   14.9010   -2.3842    0.0000 C   0  0
   15.7267   -2.3846    0.0000 C   0  0
   16.5524   -2.3850    0.0000 C   0  0
   16.9604   -3.0997    0.0000 C   0  0
   17.7854   -3.1005    0.0000 C   0  0
   18.1993   -2.3850    0.0000 C   0  0
   17.7824   -1.6674    0.0000 C   0  0
   16.9589   -1.6702    0.0000 C   0  0
   19.0187   -0.9485    0.0000 N   0  0
   11.6017   -2.3787    0.0000 C   0  0
  8 10  1  0
  5  6  1  0
 10 11  3  0
 11 12  1  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
 16  1  1  0
  9  4  1  0
  1 18  1  0
  1  3  2  0
  5 19  1  0
M  END

><pIC50 value against TTDS00306>
5.76700388960785

><pIC50 value against TTDR00212>
6.38721614328026

$$$$

  SciTegic01161211212D

 17 17  0  0  0  0            999 V2000
    1.6569    1.5125    0.0000 C   0  0
    1.6557    0.6852    0.0000 C   0  0
    2.3706    0.2723    0.0000 C   0  0
    3.0870    0.6856    0.0000 C   0  0
    3.0841    1.5162    0.0000 C   0  0
    2.3688    1.9253    0.0000 C   0  0
    2.3663    2.7503    0.0000 S   0  0
    3.0795    3.1649    0.0000 N   0  0
    1.9458    3.4708    0.0000 O   0  0
    1.5625    2.5417    0.0000 O   0  0
    2.3704   -0.5527    0.0000 N   0  0
    1.6558   -0.9650    0.0000 C   0  0
    1.6556   -1.7900    0.0000 O   0  0
    0.9414   -0.5524    0.0000 C   0  0
    0.9416    0.2726    0.0000 C   0  0
    0.2268   -0.9647    0.0000 C   0  0
    1.5249    0.0309    0.0000 C   0  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  1  0
M  END

><pIC50 value against TTDS00306>
6.63827216398241

><pIC50 value against TTDR00212>
6.60380065290426

$$$$

  CDK    9/16/09,10:1

 18 19  0  0  0  0  0  0  0  0999 V2000
    8.4684   -9.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1842   -9.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1810   -8.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664   -8.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7591   -9.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7604   -8.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9762   -8.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4901   -8.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9740   -9.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8954   -9.6695    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5984  -10.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3067   -8.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4907  -10.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6692   -8.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599   -8.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715   -7.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390   -8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297   -7.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  9  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  2 10  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
 10 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR00212>
8.04575749056067

$$$$

  SciTegic05161214222D

 28 29  0  0  0  0            999 V2000
   13.4217  -11.8123    0.0000 C   0  0
   13.4205  -12.6397    0.0000 C   0  0
   14.1353  -13.0525    0.0000 C   0  0
   14.8518  -12.6392    0.0000 C   0  0
   14.8489  -11.8087    0.0000 C   0  0
   14.1335  -11.3995    0.0000 C   0  0
   15.5669  -13.0506    0.0000 S   0  0
   16.2807  -12.6369    0.0000 N   0  0
   15.1481  -13.7623    0.0000 O   0  0
   15.9731  -13.7623    0.0000 O   0  0
   11.9923  -10.1626    0.0000 N   0  0
   11.2780  -10.5753    0.0000 C   0  0
   10.5634  -10.1630    0.0000 N   0  0
   11.2782  -11.4003    0.0000 S   0  0
   10.5632   -9.3380    0.0000 C   0  0  2  0  0  0
   11.2810   -8.9212    0.0000 O   0  0
   11.2828   -8.0998    0.0000 C   0  0  1  0  0  0
   10.5700   -7.6836    0.0000 C   0  0  1  0  0  0
    9.8538   -8.0951    0.0000 C   0  0  1  0  0  0
    9.8504   -8.9227    0.0000 C   0  0  1  0  0  0
    9.1342   -9.3323    0.0000 O   0  0
    9.1407   -7.6803    0.0000 O   0  0
   10.5730   -6.8586    0.0000 O   0  0
   11.9987   -7.6899    0.0000 C   0  0
   12.7117   -8.1049    0.0000 O   0  0
   12.7069  -10.5750    0.0000 N   0  0
   12.7071  -11.4000    0.0000 C   0  0
   11.9927  -11.8126    0.0000 O   0  0
  4  7  1  0
 15 13  1  1
 15 16  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 10  2  0
 20 21  1  6
  2  3  1  0
 19 22  1  1
  5  6  2  0
 18 23  1  1
 11 12  1  0
 17 24  1  1
  6  1  1  0
 24 25  1  0
 12 13  1  0
 11 26  1  0
  1  2  2  0
 26 27  1  0
 27  1  1  0
 12 14  2  0
 27 28  2  0
M  END

><pIC50 value against TTDS00306>
6.46344155742847

><pIC50 value against TTDR00212>
8.07058107428571

$$$$

  Mrv0541 04051115152D          

 13 14  0  0  0  0            999 V2000
   -0.3028   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173    0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019    0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    0.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261   -0.5604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -0.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386    0.1540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  3  4  1  0  0  0  0
  5  9  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
 12 10  2  0  0  0  0
 11 10  2  0  0  0  0
 13 10  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.2839966563652

><pIC50 value against TTDR00212>
9.4089353929735

$$$$

  SciTegic12011113542D

 24 25  0  0  0  0            999 V2000
   25.0282  -19.2957    0.0000 O   0  0
   24.6229  -20.0143    0.0000 S   0  0
   25.4479  -20.0060    0.0000 O   0  0
   22.4929  -18.7661    0.0000 C   0  0
   22.4823  -19.5914    0.0000 C   0  0
   23.1932  -20.0087    0.0000 C   0  0
   23.9114  -19.6009    0.0000 C   0  0
   23.9143  -18.7717    0.0000 C   0  0
   23.2029  -18.3582    0.0000 C   0  0
   24.6191  -20.8423    0.0000 N   0  0
   21.7637  -18.3539    0.0000 N   0  0
   19.6037  -19.6516    0.0000 N   0  0
   20.3562  -20.0257    0.0000 C   0  0
   21.0658  -19.6038    0.0000 N   0  0
   21.0553  -18.7768    0.0000 C   0  0
   20.3294  -18.3734    0.0000 N   0  0
   19.6228  -18.7975    0.0000 C   0  0
   18.9018  -18.3965    0.0000 N   0  0
   18.1940  -18.8203    0.0000 C   0  0
   17.4731  -18.4193    0.0000 C   0  0
   16.7653  -18.8431    0.0000 C   0  0
   16.0443  -18.4420    0.0000 C   0  0
   15.3365  -18.8659    0.0000 O   0  0
   20.3350  -20.8506    0.0000 Cl  0  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
  9  4  1  0
 17 18  1  0
  7  2  1  0
 18 19  1  0
  3  2  2  0
 19 20  1  0
  2 10  1  0
 20 21  1  0
 11  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 13 24  1  0
 15 11  1  0
M  END

><pIC50 value against TTDS00306>
6.92445303860747

><pIC50 value against TTDR00212>
7.35753547975788

$$$$

          11280715542D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    8.6812  -15.0321    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6800  -15.8594    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3948  -16.2722    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1112  -15.8589    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1083  -15.0285    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3930  -14.6193    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8212  -14.6133    0.0000 S   0  0  3  0  0  0           0  0  0
   11.5323  -14.1946    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2380  -15.3251    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4040  -13.9016    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2502  -14.6011    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2583  -15.4275    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9623  -14.1841    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8262  -16.2703    0.0000 S   0  0  3  0  0  0           0  0  0
   11.4074  -15.6820    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4074  -16.9819    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5578  -16.6512    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9652  -16.2713    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9666  -14.6198    0.0000 Cl  0  0  0  0  0  0           0  0  0
   13.6793  -14.5922    0.0000 C   0  0  0  0  0  0           0  0  0
  7 10  2  0     0  0
  2  3  1  0     0  0
  8 11  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 11 12  2  0     0  0
 11 13  1  0     0  0
  1  2  2  0     0  0
  4 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  2  0     0  0
  7  8  1  0     0  0
 14 17  1  0     0  0
  2 18  1  0     0  0
  7  9  2  0     0  0
  1 19  1  0     0  0
  4  5  1  0     0  0
 13 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.01772876696043

><pIC50 value against TTDR00212>
5.8703101078007

$$$$

  SciTegic01161211233D

 35 37  0  0  0  0            999 V2000
   10.3375  -15.4141    0.0000 C   0  0
   10.3353  -16.2391    0.0000 C   0  0
   11.0501  -16.6535    0.0000 C   0  0
   11.7670  -16.2429    0.0000 C   0  0
   11.7692  -15.4179    0.0000 C   0  0
   11.0544  -15.0035    0.0000 C   0  0
    8.1864  -19.1222    0.0000 C   0  0
    8.1842  -19.9472    0.0000 C   0  0
    8.8948  -20.3616    0.0000 C   0  0
    8.8992  -18.7116    0.0000 C   0  0
    9.6140  -19.1260    0.0000 C   0  0
    9.6118  -19.9510    0.0000 C   0  0
   10.3224  -20.3653    0.0000 O   0  0
   11.0393  -19.9547    0.0000 C   0  0
   11.0415  -19.1297    0.0000 C   0  0
   10.3268  -18.7153    0.0000 C   0  0
   11.7541  -20.3691    0.0000 O   0  0
   10.3289  -17.8903    0.0000 C   0  0
    9.6183  -17.4760    0.0000 C   0  0
    8.9014  -17.8866    0.0000 O   0  0
    7.4683  -20.3572    0.0000 O   0  0
    6.7553  -19.9422    0.0000 C   0  0
   12.4846  -15.0070    0.0000 S   0  0
   13.1937  -14.5863    0.0000 N   0  0
   12.9005  -15.7195    0.0000 O   0  0
   12.0691  -14.2943    0.0000 O   0  0
    9.6243  -14.9995    0.0000 S   0  0
    8.9062  -14.5863    0.0000 N   0  0
   10.0373  -14.2853    0.0000 O   0  0
    9.2142  -15.7153    0.0000 O   0  0
   12.4802  -16.6576    0.0000 C   0  0
   13.1895  -17.0696    0.0000 F   0  0
   12.0657  -17.3709    0.0000 F   0  0
   12.8988  -15.9467    0.0000 F   0  0
    9.6205  -16.6510    0.0000 N   0  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  1  0
  2  3  2  0
  5 23  1  0
  3  4  1  0
 23 24  1  0
  4  5  2  0
 23 25  2  0
  5  6  1  0
 23 26  2  0
  6  1  2  0
  1 27  1  0
  1  2  1  0
 27 28  1  0
  7  8  2  0
 27 29  2  0
  8  9  1  0
 27 30  2  0
  9 12  2  0
  4 31  1  0
 11 10  2  0
 31 32  1  0
 10  7  1  0
 31 33  1  0
 11 12  1  0
 31 34  1  0
 11 16  1  0
 19 35  1  0
 35  2  1  0
M  END

><pIC50 value against TTDS00306>
7.44369749923271

><pIC50 value against TTDR00212>
8.22184874961636

$$$$

  SciTegic04151115542D

 27 30  0  0  0  0            999 V2000
    3.1750   -8.2110    0.0000 C   0  0
    2.3518   -8.2057    0.0000 C   0  0
    1.9375   -8.9149    0.0000 C   0  0
    2.3451   -9.6298    0.0000 C   0  0
    3.1715   -9.6311    0.0000 C   0  0
    3.5822   -8.9214    0.0000 C   0  0
    4.4072   -8.9231    0.0000 S   0  0
    4.8182   -9.6384    0.0000 N   0  0
    4.6167   -8.1208    0.0000 O   0  0
    5.2292   -8.9208    0.0000 O   0  0
    1.1130   -8.9078    0.0000 N   0  0
    0.3986   -8.4948    0.0000 C   0  0
   -0.3162   -8.9067    0.0000 N   0  0
    0.3993   -7.6698    0.0000 O   0  0
   -1.0303   -8.4936    0.0000 C   0  0
   -1.0278   -7.6684    0.0000 C   0  0
   -1.7411   -7.2554    0.0000 C   0  0
   -1.7410   -8.9059    0.0000 C   0  0
   -2.4549   -8.4966    0.0000 C   0  0
   -2.4576   -7.6644    0.0000 C   0  0
   -3.2456   -8.7563    0.0000 C   0  0
   -3.7371   -8.0847    0.0000 C   0  0
   -3.2499   -7.4139    0.0000 C   0  0
   -3.5873   -6.6587    0.0000 C   0  0
   -4.4117   -6.5731    0.0000 C   0  0
   -4.8975   -7.2488    0.0000 C   0  0
   -4.5574   -8.0013    0.0000 C   0  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 20  2  0
 19 18  2  0
 18 15  1  0
 19 20  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
 20 23  1  0
 22 21  1  0
 21 19  1  0
  2  3  1  0
  3 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
M  END

><pIC50 value against TTDS00306>
6.04191415147891

><pIC50 value against TTDR00212>
7.25649023527157

$$$$

  CDK    6/4/10,11:41

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.4069   -8.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -9.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -9.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -9.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341   -8.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204  -10.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058  -10.9192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056  -11.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098  -12.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104  -12.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045  -13.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215  -12.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185  -12.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471   -8.0228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583   -7.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -8.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -7.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054  -14.2149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  3  7  1  0  0  0  0 
  5 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 12 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.05551732784983

><pIC50 value against TTDR00212>
8.13667713987954

$$$$

  SciTegic12011114242D

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

><pIC50 value against TTDS00306>
6.99139982823808

><pIC50 value against TTDR00212>
7.7851561519523

$$$$

  SciTegic12011113442D

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

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR00212>
8.10790539730952

$$$$

  CDK    9/16/09,10:6

 40 42  0  0  0  0  0  0  0  0999 V2000
    9.0421  -15.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0470  -16.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7601  -16.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3296  -16.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324  -17.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6165  -16.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026  -16.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6173  -15.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3290  -14.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042  -14.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029  -14.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1898  -13.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781  -14.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906  -12.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896  -16.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758  -16.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904  -15.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726  -15.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7585  -14.9734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1925  -14.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8553  -15.4683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5326  -14.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2853  -14.2030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579  -14.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6964  -13.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5256  -13.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9325  -12.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5155  -12.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6831  -12.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2758  -12.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9213  -11.3232    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3308  -10.6004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6423  -11.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996  -10.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6208  -17.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6236  -18.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062  -17.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7601  -17.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4731  -17.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0468  -17.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 20  2  0  0  0  0 
  6  7  1  1  0  0  0 
 23 25  1  0  0  0  0 
  6  8  1  0  0  0  0 
 25 26  2  0  0  0  0 
  8  9  1  0  0  0  0 
 26 27  1  0  0  0  0 
  8 10  1  1  0  0  0 
 27 28  2  0  0  0  0 
 10 11  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  9  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
 12 13  2  0  0  0  0 
 28 31  1  0  0  0  0 
 12 14  1  0  0  0  0 
 31 32  1  0  0  0  0 
 11 12  1  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  2  0  0  0  0 
 31 34  2  0  0  0  0 
  1 19  1  1  0  0  0 
 15 17  1  0  0  0  0 
  5 35  1  0  0  0  0 
  7 15  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
 19 18  1  0  0  0  0 
  3 38  1  0  0  0  0 
  1  2  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 20  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.00436480540245

><pIC50 value against TTDR00212>
8.03621217265444

$$$$

  SciTegic01161211242D

 26 26  0  0  0  0            999 V2000
    5.7750   -5.3708    0.0000 C   0  0  2  0  0  0
    5.7750   -6.1958    0.0000 C   0  0  2  0  0  0
    6.4870   -6.6042    0.0000 C   0  0  1  0  0  0
    7.1990   -6.1958    0.0000 C   0  0  2  0  0  0
    7.1990   -5.3708    0.0000 C   0  0  1  0  0  0
    6.4870   -4.9542    0.0000 O   0  0
    7.9147   -4.9604    0.0000 S   0  0
    8.6280   -5.3750    0.0000 N   0  0
    8.3208   -4.2417    0.0000 O   0  0
    7.4958   -4.2417    0.0000 O   0  0
    7.9129   -6.6094    0.0000 O   0  0
    7.9117   -7.4344    0.0000 C   0  0
    8.6256   -7.8479    0.0000 C   0  0
    7.1966   -7.8458    0.0000 O   0  0
    6.4870   -7.4292    0.0000 O   0  0
    5.0593   -4.9604    0.0000 C   0  0
    5.0569   -4.1354    0.0000 O   0  0
    5.0613   -6.6078    0.0000 O   0  0
    5.7725   -7.8417    0.0000 C   0  0
    5.7725   -8.6667    0.0000 C   0  0
    5.0581   -7.4292    0.0000 O   0  0
    4.2363   -6.6088    0.0000 C   0  0
    3.8246   -7.3238    0.0000 C   0  0
    3.8229   -5.8948    0.0000 O   0  0
    5.7702   -3.7208    0.0000 C   0  0
    4.3461   -5.3750    0.0000 O   0  0
 12 13  1  0
 12 14  2  0
  5  7  1  1
  3 15  1  1
  1  2  1  0
  1 16  1  1
  7  8  1  0
 16 17  1  0
  1  6  1  0
  2 18  1  6
  7  9  2  0
 15 19  1  0
  2  3  1  0
 19 20  1  0
  7 10  2  0
 19 21  2  0
  3  4  1  0
 18 22  1  0
  4 11  1  6
 22 23  1  0
  4  5  1  0
 22 24  2  0
 11 12  1  0
 17 25  1  0
  5  6  1  0
 16 26  2  0
M  END

><pIC50 value against TTDS00306>
5.36151074304536

><pIC50 value against TTDR00212>
5.3269790928711

$$$$

          11280714522D 1   1.00000     0.00000     0

 40 41  0     0  0            999 V2000
   11.5125   -4.6167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6042   -4.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1167   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0000   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4750   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8292   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2042   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2875   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4292   -4.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1667   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0292   -4.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0875   -4.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2417   -4.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8792   -4.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1625   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9167   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4000   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -5.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7667   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -6.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0125   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  8  2  0     0  0
  4  1  1  0     0  0
  5 14  1  0     0  0
  6 26  1  0     0  0
  7  4  2  0     0  0
  8 21  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  6  1  0     0  0
 14 22  1  0     0  0
 15 30  1  0     0  0
 16 29  1  0     0  0
 17  1  1  0     0  0
 18  2  1  0     0  0
 19 32  1  0     0  0
 20 25  1  0     0  0
 21 13  1  0     0  0
 22  7  1  0     0  0
 23  6  2  0     0  0
 24  5  2  0     0  0
 25  5  1  0     0  0
 26 19  1  0     0  0
 27 16  2  0     0  0
 28 15  2  0     0  0
 29 19  1  0     0  0
 30 20  1  0     0  0
 31 20  1  0     0  0
 32 31  1  0     0  0
 33 15  1  0     0  0
 34 16  1  0     0  0
 35  4  1  0     0  0
 36 38  2  0     0  0
 37 35  2  0     0  0
 38 40  1  0     0  0
 39 37  1  0     0  0
 40 21  2  0     0  0
 39 22  2  0     0  0
 36  3  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.94692155651658

><pIC50 value against TTDR00212>
8.31875876262441

$$$$

          11280715022D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR00212>
7.69897000433602

$$$$

  SciTegic06011109532D

 49 50  0  0  0  0            999 V2000
   12.5055  -16.9462    0.0000 O   0  0
   13.2205  -16.5342    0.0000 C   0  0  2  0  0  0
   13.9353  -16.9462    0.0000 C   0  0  1  0  0  0
   13.9353  -17.7742    0.0000 O   0  0
   14.6544  -16.5342    0.0000 C   0  0  1  0  0  0
   15.3692  -16.9462    0.0000 O   0  0
   16.0841  -16.5342    0.0000 C   0  0  1  0  0  0
   16.7990  -16.9462    0.0000 C   0  0  2  0  0  0
   16.7990  -17.7742    0.0000 O   0  0
   17.5180  -16.5342    0.0000 C   0  0  1  0  0  0
   18.2329  -16.9462    0.0000 O   0  0
   17.5180  -15.7062    0.0000 C   0  0  2  0  0  0
   18.2329  -15.2943    0.0000 O   0  0
   16.7990  -15.2943    0.0000 O   0  0
   16.0841  -15.7062    0.0000 C   0  0  2  0  0  0
   15.3692  -15.2943    0.0000 C   0  0
   15.3692  -14.4663    0.0000 O   0  0
   14.6544  -15.7062    0.0000 O   0  0
   13.9353  -15.2943    0.0000 C   0  0  2  0  0  0
   13.9353  -14.4663    0.0000 C   0  0
   13.2205  -15.7062    0.0000 C   0  0  1  0  0  0
   12.5055  -15.2943    0.0000 O   0  0
   18.9460  -15.7068    0.0000 C   0  0
   19.6598  -15.2955    0.0000 O   0  0
   18.9453  -16.5306    0.0000 C   0  0
   18.2335  -17.7700    0.0000 C   0  0
   18.9474  -18.1813    0.0000 O   0  0
   17.5204  -18.1825    0.0000 C   0  0
   16.0855  -18.1861    0.0000 C   0  0
   16.0855  -19.0100    0.0000 O   0  0
   15.3719  -17.7742    0.0000 C   0  0
   13.2218  -18.1861    0.0000 C   0  0
   13.2218  -19.0100    0.0000 O   0  0
   12.5083  -17.7742    0.0000 C   0  0
   14.6557  -14.0544    0.0000 O   0  0
   11.7924  -16.5336    0.0000 C   0  0
   11.0786  -16.9450    0.0000 O   0  0
   11.7931  -15.7098    0.0000 C   0  0
   12.5049  -14.4704    0.0000 C   0  0
   11.7910  -14.0591    0.0000 O   0  0
   13.2180  -14.0579    0.0000 C   0  0
   14.6591  -13.2305    0.0000 S   0  0
   15.3743  -12.8216    0.0000 N   0  0
   14.2426  -12.5117    0.0000 O   0  0
   13.8349  -13.2232    0.0000 O   0  0
   16.0827  -14.0544    0.0000 C   0  0
   16.0827  -13.2305    0.0000 O   0  0
   16.7962  -14.4663    0.0000 C   0  0
   15.3661  -16.1192    0.0000 H   0  0
 23 24  2  0
  2  3  1  0
 23 25  1  0
  3  4  1  6
 11 26  1  0
  3  5  1  0
 26 27  2  0
  5  6  1  6
 26 28  1  0
  7  6  1  0
  9 29  1  0
  7  8  1  0
 29 30  2  0
  8  9  1  1
 29 31  1  0
  8 10  1  0
  4 32  1  0
 10 11  1  6
 32 33  2  0
 10 12  1  0
 32 34  1  0
 20 35  1  0
 12 13  1  1
 12 14  1  0
  1 36  1  0
 14 15  1  0
 36 37  2  0
  7 15  1  0
 36 38  1  0
 15 16  1  1
 22 39  1  0
 16 17  1  0
 39 40  2  0
  5 18  1  0
 39 41  1  0
 18 19  1  0
 35 42  1  0
 19 20  1  1
 42 43  1  0
 19 21  1  0
 42 44  2  0
  2 21  1  0
 42 45  2  0
 21 22  1  6
 17 46  1  0
 46 47  2  0
 13 23  1  0
 46 48  1  0
  2  1  1  1
  7 49  1  1
M  END

><pIC50 value against TTDS00306>
6.12262865413023

><pIC50 value against TTDR00212>
6.83863199776503

$$$$

  SciTegic12131016252D

 22 23  0  0  0  0            999 V2000
   16.1868   -1.6220    0.0000 C   0  0
   16.1868   -2.4475    0.0000 N   0  0
   16.8999   -2.8541    0.0000 C   0  0
   17.6129   -2.4475    0.0000 C   0  0
   17.6129   -1.6220    0.0000 C   0  0
   16.8999   -1.2030    0.0000 C   0  0
   18.3296   -1.2093    0.0000 O   0  0
   18.3278   -2.8593    0.0000 S   0  0
   19.0397   -2.4496    0.0000 N   0  0
   17.9084   -3.5717    0.0000 O   0  0
   18.7340   -3.5717    0.0000 O   0  0
   15.4720   -2.8593    0.0000 C   0  0
   14.7559   -2.4496    0.0000 C   0  0
   14.7547   -1.6240    0.0000 O   0  0
   14.0410   -2.8613    0.0000 C   0  0
   13.3296   -2.4549    0.0000 C   0  0
   12.6152   -2.8658    0.0000 C   0  0
   12.6160   -3.6923    0.0000 C   0  0
   13.3370   -4.1059    0.0000 C   0  0
   14.0443   -3.6884    0.0000 C   0  0
   11.9016   -4.1091    0.0000 Cl  0  0
   11.8993   -2.4559    0.0000 Cl  0  0
  8 11  2  0
  4  5  1  0
  2 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  2  0
  5  7  2  0
 13 15  1  0
  1  2  1  0
 15 16  2  0
  4  8  1  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8 10  2  0
 18 21  1  0
  3  4  2  0
 17 22  1  0
M  END

><pIC50 value against TTDS00306>
6.94309514866353

><pIC50 value against TTDR00212>
7.59516628338006

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00306>
7.82973828460504

><pIC50 value against TTDR00212>
8.03151705144606

$$$$

          11280715542D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
8.09151498112135

><pIC50 value against TTDR00212>
8.1249387366083

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDS00306>
7.22184874961636

><pIC50 value against TTDR00212>
7.48148606012211

$$$$

  SciTegic01161211212D

 24 26  0  0  0  0            999 V2000
   -0.1466   -4.2961    0.0000 C   0  0
    0.5703   -4.7101    0.0000 C   0  0
    1.2887   -4.2956    0.0000 C   0  0
    1.2858   -3.4627    0.0000 C   0  0
   -0.1454   -3.4663    0.0000 C   0  0
    0.5643   -3.0499    0.0000 C   0  0
    0.3877   -2.2463    0.0000 N   0  0
   -0.4313   -2.1658    0.0000 C   0  0
   -0.7607   -2.9200    0.0000 C   0  0
   -1.5688   -3.0976    0.0000 Cl  0  0
    2.0008   -3.0463    0.0000 N   0  0
    2.7188   -3.4573    0.0000 S   0  0
    3.4313   -3.0423    0.0000 C   0  0
    4.1443   -3.4537    0.0000 C   0  0
    4.8564   -3.0394    0.0000 C   0  0
    4.8538   -2.2140    0.0000 C   0  0
    4.1331   -1.8047    0.0000 C   0  0
    3.4240   -2.2212    0.0000 C   0  0
    5.5657   -1.7982    0.0000 S   0  0
    2.2987   -4.1684    0.0000 O   0  0
    3.1232   -4.1684    0.0000 O   0  0
    6.2819   -2.2068    0.0000 N   0  0
    5.9715   -1.0786    0.0000 O   0  0
    5.1470   -1.0786    0.0000 O   0  0
  1  2  1  0
 11 12  1  0
 12 13  1  0
  5  1  2  0
 13 14  2  0
  2  3  2  0
 14 15  1  0
  3  4  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 12 20  2  0
  4  6  2  0
 12 21  2  0
  9 10  1  0
 19 22  1  0
  5  6  1  0
 19 23  2  0
  4 11  1  0
 19 24  2  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR00212>
8.46852108295774

$$$$

  SciTegic01161211222D

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

><pIC50 value against TTDS00306>
5.64781748188864

><pIC50 value against TTDR00212>
5.10902040301031

$$$$

  SciTegic12011113542D

 29 30  0  0  0  0            999 V2000
   22.8478   -4.9251    0.0000 O   0  0
   22.4358   -5.6399    0.0000 S   0  0
   23.2608   -5.6393    0.0000 O   0  0
   20.3177   -4.3717    0.0000 C   0  0
   20.2993   -5.1969    0.0000 C   0  0
   21.0062   -5.6208    0.0000 C   0  0
   21.7282   -5.2198    0.0000 C   0  0
   21.7390   -4.3906    0.0000 C   0  0
   21.0315   -3.9705    0.0000 C   0  0
   22.4243   -6.4678    0.0000 N   0  0
   19.5924   -3.9527    0.0000 N   0  0
   17.4518   -5.1990    0.0000 N   0  0
   18.1692   -5.6111    0.0000 C   0  0
   18.8827   -5.1960    0.0000 N   0  0
   18.8801   -4.3688    0.0000 C   0  0
   18.1579   -3.9586    0.0000 N   0  0
   17.4474   -4.3761    0.0000 C   0  0
   16.7302   -3.9683    0.0000 N   0  0
   16.0185   -4.3854    0.0000 C   0  0
   15.3013   -3.9776    0.0000 C   0  0
   14.5895   -4.3948    0.0000 O   0  0
   15.2959   -3.1526    0.0000 O   0  0
   16.0077   -2.7355    0.0000 C   0  0
   18.1715   -6.4361    0.0000 N   0  0
   17.4582   -6.8506    0.0000 C   0  0
   17.4605   -7.6756    0.0000 C   0  0
   16.7471   -8.0900    0.0000 O   0  0
   18.1761   -8.0861    0.0000 O   0  0
   18.8894   -7.6716    0.0000 C   0  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
  9  4  1  0
 17 18  1  0
  7  2  1  0
 18 19  1  0
  3  2  2  0
 19 20  1  0
  2 10  1  0
 20 21  2  0
 11  4  1  0
 20 22  1  0
  5  6  1  0
 22 23  1  0
 13 24  1  0
  6  7  2  0
 24 25  1  0
 12 13  2  0
 25 26  1  0
  2  1  2  0
 26 27  2  0
 13 14  1  0
 26 28  1  0
  7  8  1  0
 28 29  1  0
 15 11  1  0
M  END

><pIC50 value against TTDS00306>
6.36151074304536

><pIC50 value against TTDR00212>
8.06048074738138

$$$$

  SciTegic12131016252D

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

><pIC50 value against TTDS00306>
7.01322826573375

><pIC50 value against TTDR00212>
7.46092390120722

$$$$

  SciTegic01091216402D

 41 43  0  0  0  0            999 V2000
   10.0083    3.5333    0.0000 O   0  0
   10.7250    3.1208    0.0000 S   0  0
   10.7239    3.9477    0.0000 O   0  0
    9.4916    0.9819    0.0000 C   0  0
   10.3148    0.9807    0.0000 C   0  0
   10.7256    1.6920    0.0000 C   0  0
   10.3143    2.4048    0.0000 C   0  0
    9.4880    2.4020    0.0000 C   0  0
    9.0809    1.6902    0.0000 C   0  0
    9.0789    0.2673    0.0000 N   0  0
    8.2541    0.2719    0.0000 C   0  0
    7.9961   -0.5106    0.0000 C   0  0
    8.6607   -0.9996    0.0000 N   0  0
    9.3303   -0.5177    0.0000 N   0  0
    7.2877   -0.9334    0.0000 C   0  0
    6.5673   -0.5313    0.0000 S   0  0
    5.8589   -0.9541    0.0000 C   0  0  2  0  0  0
    5.1359   -0.5473    0.0000 O   0  0
    4.4296   -0.9666    0.0000 C   0  0  1  0  0  0
    4.4373   -1.7919    0.0000 C   0  0  2  0  0  0
    5.1576   -2.1962    0.0000 C   0  0  1  0  0  0
    5.8701   -1.7751    0.0000 C   0  0  1  0  0  0
    5.1667   -3.0211    0.0000 O   0  0
    3.7107   -0.5617    0.0000 C   0  0
    6.5894   -2.1791    0.0000 O   0  0
    3.7273   -2.2120    0.0000 O   0  0
    6.5992   -3.0040    0.0000 C   0  0
    7.3185   -3.4080    0.0000 C   0  0
    5.8897   -3.4250    0.0000 O   0  0
    4.4569   -3.4415    0.0000 C   0  0
    4.4660   -4.2665    0.0000 C   0  0
    3.7379   -3.0370    0.0000 O   0  0
    3.0085   -1.8072    0.0000 C   0  0
    2.2985   -2.2274    0.0000 C   0  0
    2.9996   -0.9823    0.0000 O   0  0
    3.7019    0.2632    0.0000 O   0  0
    2.9830    0.6680    0.0000 C   0  0
    2.9742    1.4930    0.0000 C   0  0
    2.2730    0.2479    0.0000 O   0  0
    7.7725    0.9417    0.0000 I   0  0
   11.5507    3.1212    0.0000 N   0  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  1
  6  7  2  0
 19 24  1  1
  2  1  2  0
 22 25  1  6
 11 12  2  0
 20 26  1  6
 12 13  1  0
 25 27  1  0
 13 14  2  0
 27 28  1  0
 14 10  1  0
 27 29  2  0
  7  8  1  0
 23 30  1  0
 12 15  1  0
 30 31  1  0
  4  5  2  0
 30 32  2  0
 15 16  1  0
 26 33  1  0
  8  9  2  0
 33 34  1  0
 17 16  1  1
 33 35  2  0
 17 18  1  0
 24 36  1  0
  9  4  1  0
 36 37  1  0
  3  2  2  0
 37 38  1  0
  4 10  1  0
 37 39  2  0
 10 11  1  0
 11 40  1  0
  7  2  1  0
  5  6  1  0
  2 41  1  0
M  END

><pIC50 value against TTDS00306>
8.27572413039921

><pIC50 value against TTDR00212>
8

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR00212>
8.05060999335509

$$$$

  SciTegic01161211252D

 60 62  0  0  0  0            999 V2000
   28.6736  -17.9792    0.0000 C   0  0
   28.6724  -17.1518    0.0000 C   0  0
   29.3872  -16.7390    0.0000 C   0  0
   30.1037  -17.1523    0.0000 C   0  0
   30.1008  -17.9828    0.0000 C   0  0
   29.3854  -18.3920    0.0000 C   0  0
   27.9590  -18.3915    0.0000 C   0  0
   30.8188  -16.7409    0.0000 S   0  0
   31.5326  -17.1546    0.0000 N   0  0
   30.4000  -16.0292    0.0000 O   0  0
   31.2250  -16.0292    0.0000 O   0  0
   27.2446  -17.9789    0.0000 C   0  0
   26.5301  -18.3912    0.0000 N   0  0
   25.8134  -17.9755    0.0000 S   0  0
   25.0990  -18.3881    0.0000 C   0  0  2  0  0  0
   24.3830  -17.9687    0.0000 O   0  0
   23.6708  -18.3778    0.0000 C   0  0  1  0  0  0
   23.6667  -19.2032    0.0000 C   0  0  2  0  0  0
   24.3811  -19.6177    0.0000 C   0  0  1  0  0  0
   25.0996  -19.2069    0.0000 C   0  0  1  0  0  0
   25.8134  -19.6206    0.0000 O   0  0
   22.9508  -19.6131    0.0000 O   0  0
   24.3785  -20.4427    0.0000 O   0  0
   22.9578  -17.9628    0.0000 C   0  0
   23.6627  -20.8529    0.0000 C   0  0
   23.6601  -21.6779    0.0000 C   0  0
   22.9496  -20.4382    0.0000 O   0  0
   25.8119  -20.4456    0.0000 C   0  0
   26.5257  -20.8594    0.0000 C   0  0
   25.0968  -20.8569    0.0000 O   0  0
   22.9607  -17.1378    0.0000 O   0  0
   23.6766  -16.7278    0.0000 C   0  0
   23.6796  -15.9028    0.0000 C   0  0
   24.3896  -17.1429    0.0000 O   0  0
   22.2361  -19.2012    0.0000 C   0  0  1  0  0  0
   22.2431  -18.3714    0.0000 O   0  0
   21.5335  -17.9577    0.0000 C   0  0  1  0  0  0
   20.8159  -18.3654    0.0000 C   0  0  2  0  0  0
   20.8124  -19.1914    0.0000 C   0  0  1  0  0  0
   21.5265  -19.6096    0.0000 C   0  0  1  0  0  0
   21.5234  -20.4346    0.0000 O   0  0
   20.1037  -17.9489    0.0000 O   0  0
   20.0958  -19.6001    0.0000 O   0  0
   21.5381  -17.1328    0.0000 C   0  0
   20.1083  -17.1239    0.0000 C   0  0
   19.3962  -16.7074    0.0000 C   0  0
   20.8251  -16.7154    0.0000 O   0  0
   19.3835  -19.1839    0.0000 C   0  0
   18.6668  -19.5927    0.0000 C   0  0
   19.3878  -18.3589    0.0000 O   0  0
   20.8074  -20.8444    0.0000 C   0  0
   20.8043  -21.6694    0.0000 C   0  0
   20.0945  -20.4292    0.0000 O   0  0
   22.2567  -16.7184    0.0000 O   0  0
   22.2274  -15.8939    0.0000 C   0  0
   21.4987  -15.5070    0.0000 C   0  0
   22.9268  -15.4563    0.0000 O   0  0
   22.9458  -18.7833    0.0000 H   0  0
   26.2208  -17.2583    0.0000 O   0  0
   25.3958  -17.2583    0.0000 O   0  0
  1  7  1  0
 28 30  2  0
 15 14  1  1
 24 31  1  0
 15 16  1  0
 31 32  1  0
  3  4  2  0
 32 33  1  0
  4  8  1  0
 32 34  2  0
 35 22  1  0
 35 36  1  0
  8  9  1  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 18 19  1  0
 40 41  1  6
 19 20  1  0
 38 42  1  6
  8 10  2  0
 39 43  1  1
 20 21  1  6
 37 44  1  1
  2  3  1  0
 42 45  1  0
 18 22  1  6
 45 46  1  0
  8 11  2  0
 45 47  2  0
 19 23  1  1
 43 48  1  0
  5  6  2  0
 48 49  1  0
 17 24  1  1
 48 50  2  0
  7 12  1  0
 41 51  1  0
 23 25  1  0
 51 52  1  0
  6  1  1  0
 51 53  2  0
 25 26  1  0
 44 54  1  0
 12 13  1  0
 54 55  1  0
 25 27  2  0
 55 56  1  0
  1  2  2  0
 55 57  2  0
 21 28  1  0
 35 58  1  1
 13 14  1  0
 14 59  2  0
 28 29  1  0
 14 60  2  0
M  END

><pIC50 value against TTDS00306>
7.81815641205523

><pIC50 value against TTDR00212>
8.05551732784983

$$$$

  SciTegic01161211212D

 12 12  0  0  0  0            999 V2000
    4.6290   -3.6685    0.0000 C   0  0
    4.6278   -4.4954    0.0000 C   0  0
    5.3422   -4.9079    0.0000 C   0  0
    6.0582   -4.4949    0.0000 C   0  0
    6.0553   -3.6649    0.0000 C   0  0
    5.3404   -3.2559    0.0000 C   0  0
    5.3379   -2.4315    0.0000 S   0  0
    6.0507   -2.0171    0.0000 N   0  0
    4.5346   -2.6400    0.0000 O   0  0
    4.9177   -1.7114    0.0000 O   0  0
    5.3420   -5.7324    0.0000 N   0  0
    6.7728   -4.9060    0.0000 Br  0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
  4 12  1  0
M  END

><pIC50 value against TTDS00306>
7.39794000867204

><pIC50 value against TTDR00212>
7.69897000433602

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00306>
8.16115090926274

><pIC50 value against TTDR00212>
8.04095860767891

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00306>
7.23062267392386

><pIC50 value against TTDR00212>
7.98296666070122

$$$$

  SciTegic05161214222D

 38 40  0  0  0  0            999 V2000
   11.2528  -13.6161    0.0000 N   0  0
   11.2525  -12.7915    0.0000 C   0  0  2  0  0  0
   11.9689  -12.3727    0.0000 O   0  0
   11.9716  -11.5536    0.0000 C   0  0  1  0  0  0
   11.2587  -11.1357    0.0000 C   0  0  2  0  0  0
   10.5406  -11.5464    0.0000 C   0  0  1  0  0  0
   10.5395  -12.3750    0.0000 C   0  0  1  0  0  0
    9.8214  -12.7829    0.0000 O   0  0
    9.8270  -11.1306    0.0000 O   0  0
   11.2589  -10.3111    0.0000 O   0  0
   12.6851  -11.1409    0.0000 C   0  0
   13.3985  -11.5571    0.0000 O   0  0
   11.9767   -9.9026    0.0000 C   0  0  2  0  0  0
   12.6845  -10.3175    0.0000 O   0  0
   13.3990   -9.9102    0.0000 C   0  0  1  0  0  0
   13.4057   -9.0893    0.0000 C   0  0  1  0  0  0
   12.6926   -8.6698    0.0000 C   0  0  1  0  0  0
   11.9729   -9.0796    0.0000 C   0  0  1  0  0  0
   11.2589   -8.6647    0.0000 O   0  0
   12.6971   -7.8453    0.0000 O   0  0
   14.1216   -8.6808    0.0000 O   0  0
   14.1099  -10.3304    0.0000 C   0  0
   14.1049  -11.1550    0.0000 O   0  0
   11.2611   -9.4903    0.0000 H   0  0
   13.4423  -16.4572    0.0000 C   0  0
   13.4093  -17.2813    0.0000 S   0  0
   14.1064  -17.7218    0.0000 N   0  0
   12.5849  -17.2401    0.0000 O   0  0
   12.9671  -17.9707    0.0000 O   0  0
   12.6807  -13.5850    0.0000 N   0  0
   11.9757  -14.0127    0.0000 C   0  0
   11.9937  -14.8371    0.0000 S   0  0
   13.4007  -13.9858    0.0000 C   0  0
   13.4136  -14.8103    0.0000 C   0  0
   12.7046  -15.2322    0.0000 C   0  0
   12.7171  -16.0560    0.0000 C   0  0
   14.1481  -16.0300    0.0000 C   0  0
   14.1321  -15.2077    0.0000 C   0  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 17 20  1  1
 16 21  1  1
 15 22  1  1
 22 23  1  0
 13 24  1  6
  2  1  1  1
 25 26  1  0
  2  3  1  0
 26 27  1  0
  2  7  1  0
 26 28  2  0
  3  4  1  0
 26 29  2  0
  4  5  1  0
  5  6  1  0
 30 31  1  0
 31  1  1  0
  6  7  1  0
 31 32  2  0
  7  8  1  6
 33 30  1  0
  6  9  1  1
 33 34  1  0
  5 10  1  6
 34 35  2  0
  4 11  1  1
 35 36  1  0
 36 25  2  0
 11 12  1  0
 25 37  1  0
 13 10  1  0
 37 38  2  0
 38 34  1  0
M  END

><pIC50 value against TTDS00306>
6.97881070093006

><pIC50 value against TTDR00212>
8.10237290870956

$$$$

  SciTegic05061116452D

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

><pIC50 value against TTDS00306>
5.84466396253494

><pIC50 value against TTDR00212>
5.10790539730952

$$$$

          11280714492D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    5.3375   -2.8292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6167    0.8875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6250   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -3.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0500   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    0.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417    0.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167    1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 14  1  0     0  0
 13 15  2  0     0  0
 14 11  2  0     0  0
 15 11  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 19 20  2  0     0  0
 12  4  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30980391997149

><pIC50 value against TTDR00212>
7.16749108729376

$$$$

  SciTegic01161211213D

 11 11  0  0  0  0            999 V2000
    9.7470    0.8079    0.0000 C   0  0
    9.7459   -0.0190    0.0000 C   0  0
   10.4603   -0.4316    0.0000 C   0  0
   11.1762   -0.0185    0.0000 C   0  0
   11.1734    0.8115    0.0000 C   0  0
   10.4585    1.2204    0.0000 C   0  0
   10.4560    2.0449    0.0000 S   0  0
   11.1688    2.4594    0.0000 N   0  0
    9.7360    2.4611    0.0000 O   0  0
    9.7360    1.6407    0.0000 O   0  0
   10.4601   -1.2562    0.0000 C   0  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
M  END

><pIC50 value against TTDS00306>
6.49485002168009

><pIC50 value against TTDR00212>
8.74472749489669

$$$$

  SciTegic01161211263D

 12 12  0  0  0  0            999 V2000
    8.3263   -7.1837    0.0000 C   0  0
    9.0394   -6.7618    0.0000 C   0  0
    9.0278   -5.9377    0.0000 C   0  0
    8.3069   -5.5347    0.0000 C   0  0
    7.5962   -5.9620    0.0000 C   0  0
    7.6112   -6.7847    0.0000 C   0  0
    8.2939   -4.7098    0.0000 S   0  0
    9.0018   -4.2861    0.0000 N   0  0
    7.4897   -4.9357    0.0000 O   0  0
    8.0635   -3.9151    0.0000 O   0  0
    9.7365   -5.5153    0.0000 N   0  0
   10.4566   -5.9177    0.0000 N   0  0
  6  1  1  0
  1  2  2  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
 11 12  1  0
M  END

><pIC50 value against TTDS00306>
7.10790539730952

><pIC50 value against TTDR00212>
7.23657200643706

$$$$

          11280715432D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    3.5750    1.9208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1500   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -7.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    1.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7500    1.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1500   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4292   -2.6292    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4375   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750    2.7458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4375   -4.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1542   -8.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8625   -2.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8625    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -8.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1500   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  2  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  2  1  0     0  0
  9 16  2  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12  4  2  0     0  0
 13 25  1  0     0  0
 14  3  1  0     0  0
 15  3  2  0     0  0
 16 21  1  0     0  0
 17 20  2  0     0  0
 18 11  1  0     0  0
 19  4  1  0     0  0
 20 18  1  0     0  0
 21 18  2  0     0  0
 22 14  2  0     0  0
 23 15  1  0     0  0
 24 23  2  0     0  0
 25 26  1  0     0  0
 26 24  1  0     0  0
 22 24  1  0     0  0
 17  9  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.79860287567955

><pIC50 value against TTDR00212>
6.84163750790475

$$$$

          11280715122D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
6.31875876262441

><pIC50 value against TTDR00212>
6.31875876262441

$$$$

  CDK    6/4/10,11:41

 25 25  0  0  0  0  0  0  0  0999 V2000
   10.9819    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9807    0.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6956   -0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4120    0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4091    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6938    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6833    3.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5163    2.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8663    2.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6954   -1.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9808   -1.4775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9806   -2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2652   -2.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2646   -3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9795   -3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6965   -3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6935   -2.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804   -4.7732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664   -5.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5515   -4.7748    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8333   -4.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1387   -5.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687   -4.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1375   -3.1833    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0 
  5  6  2  0  0  0  0 
 12 13  1  0  0  0  0 
  6  1  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 19  1  0  0  0  0 
  7  9  2  0  0  0  0 
 19 20  1  0  0  0  0 
  1  2  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  4  5  1  0  0  0  0 
 21 23  2  0  0  0  0 
  3 11  1  0  0  0  0 
 21 24  2  0  0  0  0 
M  CHG  1  22  -1
M  CHG  1  25   1
M  END

><pIC50 value against TTDS00306>
6.97881070093006

><pIC50 value against TTDR00212>
8.21467016498923

$$$$

  SciTegic01161211212D

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

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR00212>
6.65757731917779

$$$$

  SciTegic05161214222D

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

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR00212>
8.14266750356873

$$$$

  CDK    9/16/09,10:1

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

><pIC50 value against TTDS00306>
8.92081875395237

><pIC50 value against TTDR00212>
8.20760831050175

$$$$

  SciTegic06011109532D

 28 28  0  0  0  0            999 V2000
    3.7141   -7.2951    0.0000 C   0  0  2  0  0  0
    3.7141   -8.1228    0.0000 C   0  0  1  0  0  0
    4.4290   -8.5345    0.0000 C   0  0  1  0  0  0
    5.1439   -8.1228    0.0000 C   0  0  2  0  0  0
    5.1439   -7.2951    0.0000 C   0  0  1  0  0  0
    4.4290   -6.8792    0.0000 O   0  0
    5.8624   -6.8854    0.0000 O   0  0
    5.8606   -8.5397    0.0000 O   0  0
    4.4290   -9.3622    0.0000 O   0  0
    2.9974   -8.5397    0.0000 O   0  0
    2.9956   -6.8854    0.0000 C   0  0
    2.9932   -6.0578    0.0000 O   0  0
    2.2746   -5.6440    0.0000 S   0  0
    2.2722   -4.8163    0.0000 N   0  0
    1.4681   -5.8561    0.0000 O   0  0
    2.0546   -6.4425    0.0000 O   0  0
    6.5734   -7.3010    0.0000 C   0  0
    7.2888   -6.8932    0.0000 O   0  0
    6.5689   -8.1245    0.0000 C   0  0
    5.8579   -9.3632    0.0000 C   0  0
    6.5698   -9.7772    0.0000 O   0  0
    5.1434   -9.7727    0.0000 C   0  0
    3.7158   -9.7740    0.0000 C   0  0
    3.7158  -10.5975    0.0000 O   0  0
    3.0026   -9.3622    0.0000 C   0  0
    2.2829   -8.1302    0.0000 C   0  0
    1.5710   -8.5444    0.0000 O   0  0
    2.2802   -7.3068    0.0000 C   0  0
 13 14  1  0
  5  7  1  1
 13 15  2  0
  1  2  1  0
 13 16  2  0
  4  8  1  6
  7 17  1  0
  1  6  1  0
 17 18  2  0
  3  9  1  1
 17 19  1  0
  2  3  1  0
  8 20  1  0
  2 10  1  1
 20 21  2  0
  3  4  1  0
 20 22  1  0
  1 11  1  1
  9 23  1  0
  4  5  1  0
 23 24  2  0
 11 12  1  0
 23 25  1  0
  5  6  1  0
 10 26  1  0
 12 13  1  0
 26 27  2  0
 26 28  1  0
M  END

><pIC50 value against TTDS00306>
6.97469413473523

><pIC50 value against TTDR00212>
8.02227639471115

$$$$

  SciTegic01161211213D

 23 24  0  0  0  0            999 V2000
    7.1527  -21.6375    0.0000 C   0  0
    7.1516  -22.4648    0.0000 C   0  0
    7.8664  -22.8777    0.0000 C   0  0
    8.5828  -22.4644    0.0000 C   0  0
    8.5800  -21.6338    0.0000 C   0  0
    7.8646  -21.2247    0.0000 C   0  0
    9.2929  -21.2186    0.0000 S   0  0
   10.0089  -21.6284    0.0000 N   0  0
   10.7218  -21.2133    0.0000 C   0  0
   11.4378  -21.6231    0.0000 C   0  0
   12.1508  -21.2079    0.0000 C   0  0
   12.8627  -21.6194    0.0000 C   0  0
   13.5752  -21.2049    0.0000 C   0  0
   13.5725  -20.3791    0.0000 C   0  0
   12.8515  -19.9694    0.0000 C   0  0
   12.1420  -20.3863    0.0000 C   0  0
   14.2849  -19.9629    0.0000 S   0  0
   15.0014  -20.3718    0.0000 N   0  0
   13.6958  -19.3750    0.0000 O   0  0
   14.6917  -19.2458    0.0000 O   0  0
    6.4368  -22.8768    0.0000 N   0  0
    8.7042  -20.6292    0.0000 O   0  0
    9.8750  -20.6292    0.0000 O   0  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
 17 19  2  0
  4  5  1  0
 17 20  2  0
  9 10  1  0
  2 21  1  0
  2  3  1  0
  7 22  2  0
 10 11  1  0
  7 23  2  0
M  END

><pIC50 value against TTDS00306>
7.52287874528034

><pIC50 value against TTDR00212>
8.34678748622466

$$$$

          11280714492D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    5.4542    0.3583    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4625   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750    0.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1792   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -2.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542    1.1833    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792   -4.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1792   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  6  1  0     0  0
  6 11  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11 13  1  0     0  0
 12  9  1  0     0  0
 13 10  2  0     0  0
 14  5  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.66958622665081

><pIC50 value against TTDR00212>
6.83268266525182

$$$$

  SciTegic01161211272D

 37 38  0  0  0  0            999 V2000
    2.3965    2.7325    0.0000 C   0  0
    2.3953    3.5599    0.0000 C   0  0
    3.1101    3.9728    0.0000 C   0  0
    3.8266    3.5594    0.0000 C   0  0
    3.8237    2.7289    0.0000 C   0  0
    3.1083    2.3197    0.0000 C   0  0
    1.6819    2.3202    0.0000 C   0  0
    4.5417    3.9708    0.0000 S   0  0
    5.2555    3.5572    0.0000 N   0  0
    4.1229    4.6826    0.0000 O   0  0
    4.9479    4.6826    0.0000 O   0  0
    0.9675    2.7329    0.0000 C   0  0
    0.2530    2.3205    0.0000 N   0  0
   -0.4616    2.7329    0.0000 S   0  0
   -1.1760    2.3202    0.0000 C   0  0  2  0  0  0
   -1.8920    2.7397    0.0000 O   0  0
   -2.6042    2.3305    0.0000 C   0  0  1  0  0  0
   -2.6083    1.5052    0.0000 C   0  0  2  0  0  0
   -1.8939    1.0906    0.0000 C   0  0  1  0  0  0
   -1.1754    1.5015    0.0000 C   0  0  1  0  0  0
   -0.4616    1.0877    0.0000 O   0  0
   -3.3242    1.0952    0.0000 O   0  0
   -1.8965    0.2656    0.0000 O   0  0
   -3.3172    2.7455    0.0000 C   0  0
   -3.3143    3.5705    0.0000 O   0  0
   -4.0273    3.9856    0.0000 C   0  0
   -4.0244    4.8145    0.0000 C   0  0
   -4.7432    3.5756    0.0000 O   0  0
   -4.0372    1.5102    0.0000 C   0  0
   -4.7531    1.1003    0.0000 C   0  0
   -4.0343    2.3352    0.0000 O   0  0
   -2.6123   -0.1446    0.0000 C   0  0
   -2.6149   -0.9696    0.0000 C   0  0
   -3.3254    0.2702    0.0000 O   0  0
   -0.4631    0.2627    0.0000 C   0  0
    0.2507   -0.1510    0.0000 C   0  0
   -1.1782   -0.1485    0.0000 O   0  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 18 22  1  6
  8 11  2  0
 19 23  1  1
  5  6  2  0
 17 24  1  1
  7 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 26 28  2  0
 13 14  1  0
 22 29  1  0
  1  7  1  0
 29 30  1  0
 15 14  1  1
 29 31  2  0
 15 16  1  0
 23 32  1  0
  3  4  2  0
 32 33  1  0
  4  8  1  0
 32 34  2  0
 21 35  1  0
  8  9  1  0
 35 36  1  0
  4  5  1  0
 35 37  2  0
M  END

><pIC50 value against TTDS00306>
7.83863199776503

><pIC50 value against TTDR00212>
7.86646109162978

$$$$

  SciTegic01161211222D

 24 26  0  0  0  0            999 V2000
    2.6708    1.7357    0.0000 C   0  0
    2.6696    0.9093    0.0000 C   0  0
    3.3837    0.4968    0.0000 C   0  0
    4.0994    0.9097    0.0000 C   0  0
    3.3819    2.1481    0.0000 C   0  0
    4.1018    1.7406    0.0000 C   0  0
    4.8108    2.1580    0.0000 C   0  0
    4.8060    2.9847    0.0000 C   0  0
    4.0860    3.3922    0.0000 C   0  0
    3.3709    2.9730    0.0000 O   0  0
    5.5274    1.7511    0.0000 O   0  0
    5.5167    3.4019    0.0000 C   0  0
    6.2334    2.9950    0.0000 N   0  0
    6.9442    3.4121    0.0000 C   0  0
    7.6608    3.0052    0.0000 C   0  0
    7.6618    2.1799    0.0000 C   0  0
    8.3777    1.7731    0.0000 C   0  0
    9.0894    2.1903    0.0000 C   0  0
    9.0808    3.0188    0.0000 C   0  0
    8.3644    3.4218    0.0000 C   0  0
    9.8066    1.7843    0.0000 S   0  0
    9.8137    0.9603    0.0000 N   0  0
   10.0187    2.5848    0.0000 O   0  0
   10.6014    1.5734    0.0000 O   0  0
  8 12  1  0
  2  3  2  0
 12 13  2  0
  1  2  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  4  6  2  0
 15 16  2  0
  5  1  2  0
 16 17  1  0
  5 10  1  0
 17 18  2  0
  6  7  1  0
 18 19  1  0
  7  8  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
 18 21  1  0
  9 10  1  0
 21 22  1  0
  5  6  1  0
 21 23  2  0
  7 11  2  0
 21 24  2  0
M  END

><pIC50 value against TTDS00306>
7.85387196432176

><pIC50 value against TTDR00212>
7.42021640338319

$$$$

  CDK    6/4/10,11:41

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.1111    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099   -0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8247   -0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5412   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5383    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8229    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8205    1.9795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125    2.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    1.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    1.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8245   -1.3235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100   -1.7359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -2.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943   -2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3938   -3.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256   -3.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8227   -2.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1096   -5.0316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3956   -5.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8245   -5.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  3 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  7  9  2  0  0  0  0 
 16 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 19 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.19517932127884

><pIC50 value against TTDR00212>
8.10237290870956

$$$$

  SciTegic01091216402D

 42 45  0  0  0  0            999 V2000
   -1.0332  -21.8103    0.0000 O   0  0
   -0.6166  -22.5269    0.0000 S   0  0
   -0.2043  -21.8078    0.0000 O   0  0
    2.8247  -18.4649    0.0000 O   0  0
    3.5413  -18.8773    0.0000 S   0  0
    3.5402  -18.0505    0.0000 O   0  0
    2.3081  -21.0160    0.0000 C   0  0
    3.1312  -21.0172    0.0000 C   0  0
    3.5419  -20.3060    0.0000 C   0  0
    3.1307  -19.5932    0.0000 C   0  0
    2.3045  -19.5960    0.0000 C   0  0
    1.8974  -20.3078    0.0000 C   0  0
    1.8954  -21.7305    0.0000 N   0  0
    1.0706  -21.7259    0.0000 C   0  0
    0.8127  -22.5083    0.0000 C   0  0
    1.4773  -22.9973    0.0000 N   0  0
    2.1468  -22.5154    0.0000 N   0  0
    0.1044  -22.9311    0.0000 C   0  0
   -1.3243  -22.9518    0.0000 C   0  0  2  0  0  0
   -2.0472  -22.5450    0.0000 O   0  0
   -2.7534  -22.9643    0.0000 C   0  0  1  0  0  0
   -2.7457  -23.7895    0.0000 C   0  0  2  0  0  0
   -2.0256  -24.1938    0.0000 C   0  0  1  0  0  0
   -1.3131  -23.7727    0.0000 C   0  0  1  0  0  0
   -2.0164  -25.0186    0.0000 O   0  0
   -3.4723  -22.5594    0.0000 C   0  0
   -0.5938  -24.1767    0.0000 O   0  0
   -3.4557  -24.2096    0.0000 O   0  0
   -4.1745  -23.8048    0.0000 C   0  0  1  0  0  0
   -3.4811  -21.7346    0.0000 O   0  0
    4.3670  -18.8769    0.0000 N   0  0
   -4.1812  -22.9823    0.0000 O   0  0
   -4.8959  -22.5775    0.0000 C   0  0  1  0  0  0
   -5.6082  -22.9942    0.0000 C   0  0  2  0  0  0
   -5.6013  -23.8200    0.0000 C   0  0  1  0  0  0
   -4.8821  -24.2293    0.0000 C   0  0  1  0  0  0
   -3.4622  -23.3852    0.0000 H   0  0
   -4.8726  -25.0542    0.0000 O   0  0
   -6.3194  -24.2378    0.0000 O   0  0
   -6.3316  -22.5867    0.0000 O   0  0
   -4.9016  -21.7527    0.0000 C   0  0
   -4.1901  -21.3353    0.0000 O   0  0
 11 12  2  0
 12  7  1  0
  6  5  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  7 13  1  0
 23 25  1  1
 13 14  1  0
 21 26  1  1
  7  8  2  0
 24 27  1  6
 22 28  1  6
  8  9  1  0
 28 29  1  0
  2  1  2  0
 26 30  1  0
 10  5  1  0
 14 15  2  0
  5 31  1  0
 29 32  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  9 10  2  0
 15 18  1  0
 29 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 18  2  1  0
 29 37  1  1
  3  2  2  0
 36 38  1  6
 19  2  1  1
 35 39  1  1
 19 20  1  0
 34 40  1  6
 10 11  1  0
 33 41  1  1
  5  4  2  0
 41 42  1  0
M  END

><pIC50 value against TTDS00306>
7.31695296176115

><pIC50 value against TTDR00212>
7.2518119729938

$$$$

          11280715542D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
6.37365963262496

><pIC50 value against TTDR00212>
8.11350927482752

$$$$

          11280715542D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    3.7785  -10.6758    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6020  -10.6929    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0270   -9.9867    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6273   -9.2640    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7981   -9.2519    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3768   -9.9587    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0515   -8.5563    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4679   -7.8352    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7625   -8.9748    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3365   -8.1448    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7420  -13.5186    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9196  -13.5253    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6666  -14.3106    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3354  -14.7938    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0014  -14.3071    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3404  -15.6175    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0650  -16.0079    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1000  -16.8307    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8288  -17.2094    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5258  -16.7673    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4891  -15.9421    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7554  -15.5591    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1849  -15.4990    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167  -15.8801    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2574  -17.1486    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2930  -17.9728    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0245  -18.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5969  -18.4158    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8644  -18.0337    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1683  -18.4765    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2038  -19.3008    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4368  -18.0952    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4040  -17.2739    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6723  -16.8927    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9764  -17.3358    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6365  -16.0685    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4310  -12.8604    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625  -12.1055    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3577  -11.3866    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5327  -11.3778    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 17 22  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 11 12  1  0     0  0
 21 23  1  6     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
  6  1  1  0     0  0
 20 25  1  6     0  0
  1  2  2  0     0  0
 25 26  1  0     0  0
  4  7  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 26 28  2  0     0  0
 13 14  1  0     0  0
 19 29  1  1     0  0
 14 15  1  0     0  0
 29 30  1  0     0  0
 15 11  2  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 30 32  2  0     0  0
 14 16  1  0     0  0
 18 33  1  6     0  0
  7  8  1  0     0  0
 33 34  1  0     0  0
 17 16  1  1     0  0
 34 35  1  0     0  0
 17 18  1  0     0  0
 34 36  2  0     0  0
 12 37  1  0     0  0
  7  9  2  0     0  0
 37 38  1  0     0  0
  4  5  1  0     0  0
 38 39  1  0     0  0
 39  1  1  0     0  0
  7 10  2  0     0  0
 39 40  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.35654732351381

><pIC50 value against TTDR00212>
8.09691001300806

$$$$

  SciTegic12011114592D

 45 50  0  0  0  0            999 V2000
    6.2083  -14.5292    0.0000 O   0  0
    5.4125  -14.3167    0.0000 S   0  0
    5.6264  -15.1121    0.0000 O   0  0
    0.2189  -15.5327    0.0000 C   0  0
    0.8872  -15.0487    0.0000 N   0  0
    0.6312  -14.2618    0.0000 C   0  0
   -1.9264  -15.9541    0.0000 C   0  0
   -1.9276  -16.7815    0.0000 C   0  0
   -1.2128  -17.1944    0.0000 C   0  0
   -1.2146  -15.5414    0.0000 C   0  0
   -0.4992  -15.9505    0.0000 C   0  0
   -0.5004  -16.7836    0.0000 C   0  0
    0.2165  -17.1988    0.0000 O   0  0
    0.9404  -15.9526    0.0000 C   0  0
    0.9391  -16.7815    0.0000 C   0  0
    1.6552  -17.1953    0.0000 C   0  0
    2.3730  -16.7812    0.0000 C   0  0
    2.3703  -15.9491    0.0000 C   0  0
    1.6536  -15.5391    0.0000 C   0  0
    3.0881  -17.1927    0.0000 N   0  0
    3.0892  -18.0177    0.0000 C   0  0
    3.8020  -16.7792    0.0000 C   0  0
    3.8043  -18.4292    0.0000 C   0  0
    4.5170  -17.1907    0.0000 C   0  0
   -2.6424  -17.1934    0.0000 N   0  0
   -3.3565  -16.7804    0.0000 C   0  0
   -4.0713  -17.1923    0.0000 C   0  0
   -2.6430  -18.0184    0.0000 C   0  0
   -3.3578  -18.4304    0.0000 C   0  0
   -0.4489  -15.0483    0.0000 C   0  0
   -0.1905  -14.2621    0.0000 C   0  0
   -0.7416  -13.6473    0.0000 C   0  0
   -1.5512  -13.8174    0.0000 C   0  0
   -1.8068  -14.6078    0.0000 C   0  0
   -1.2540  -15.2193    0.0000 C   0  0
    1.1159  -13.5941    0.0000 O   0  0
    1.7083  -15.0458    0.0000 C   0  0
    2.1183  -14.3299    0.0000 C   0  0
    2.9433  -14.3270    0.0000 C   0  0
    3.3541  -15.0414    0.0000 C   0  0
    4.1783  -15.0389    0.0000 C   0  0
    4.5891  -14.3224    0.0000 C   0  0
    4.1696  -13.6070    0.0000 C   0  0
    3.3468  -13.6131    0.0000 C   0  0
    5.8231  -13.6019    0.0000 N   0  0
 20 21  1  0
 10  7  1  0
 20 22  1  0
 11 12  1  0
 21 23  1  0
  4  5  1  0
 22 24  1  0
  5  6  1  0
  8 25  1  0
  6 31  1  0
 25 26  1  0
 11  4  1  0
 26 27  1  0
 12 13  1  0
 25 28  1  0
 13 15  1  0
 28 29  1  0
 14  4  1  0
 30  4  1  0
 30 31  2  0
 31 32  1  0
 14 15  2  0
 32 33  2  0
  7  8  2  0
 33 34  1  0
 15 16  1  0
 34 35  2  0
 35 30  1  0
  2  1  2  0
  6 36  2  0
 16 17  2  0
  5 37  1  0
  8  9  1  0
 37 38  1  0
 17 18  1  0
 38 39  1  0
  9 12  2  0
 39 40  2  0
 18 19  2  0
 40 41  1  0
 19 14  1  0
 41 42  2  0
  3  2  2  0
 42 43  1  0
 17 20  1  0
 43 44  2  0
 44 39  1  0
 42  2  1  0
 11 10  2  0
  2 45  1  0
M  END

><pIC50 value against TTDS00306>
6.01999662841625

><pIC50 value against TTDR00212>
7.59687947882418

$$$$

  SciTegic01161211252D

 36 37  0  0  0  0            999 V2000
    5.2843   -2.3843    0.0000 N   0  0
    2.4254   -3.2089    0.0000 C   0  0
    2.4243   -2.3816    0.0000 C   0  0
    3.1390   -1.9687    0.0000 C   0  0
    3.8554   -2.3821    0.0000 C   0  0
    3.8526   -3.2125    0.0000 C   0  0
    3.1372   -3.6216    0.0000 C   0  0
    1.7110   -3.6212    0.0000 C   0  0
    4.5705   -1.9707    0.0000 S   0  0
    4.1517   -1.2590    0.0000 O   0  0
    4.9767   -1.2590    0.0000 O   0  0
    0.9966   -3.2085    0.0000 C   0  0
    0.2821   -3.6208    0.0000 N   0  0
   -0.4324   -3.2085    0.0000 S   0  0
   -1.1467   -3.6212    0.0000 C   0  0  2  0  0  0
   -1.8626   -3.2017    0.0000 O   0  0
   -2.5748   -3.6109    0.0000 C   0  0  1  0  0  0
   -2.5789   -4.4361    0.0000 C   0  0  1  0  0  0
   -1.8645   -4.8506    0.0000 C   0  0  1  0  0  0
   -1.1461   -4.4398    0.0000 C   0  0  1  0  0  0
   -0.4325   -4.8535    0.0000 O   0  0
   -3.2947   -4.8461    0.0000 O   0  0
   -1.8671   -5.6755    0.0000 O   0  0
   -3.2878   -3.1958    0.0000 C   0  0
   -4.0077   -4.4310    0.0000 C   0  0
   -4.7236   -4.8410    0.0000 C   0  0
   -4.0048   -3.6062    0.0000 O   0  0
   -2.5829   -6.0858    0.0000 C   0  0
   -2.5855   -6.9107    0.0000 C   0  0
   -3.2960   -5.6710    0.0000 O   0  0
   -0.4339   -5.6784    0.0000 C   0  0
    0.2799   -6.0922    0.0000 C   0  0
   -1.1490   -6.0897    0.0000 O   0  0
   -3.2848   -2.3709    0.0000 O   0  0
   -4.1163   -3.1914    0.0000 O   0  0
   -2.5690   -1.9610    0.0000 C   0  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  6
  5  6  1  0
 18 22  1  1
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 19 23  1  1
  3  4  1  0
 17 24  1  1
  8 12  1  0
 22 25  1  0
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 25 26  1  0
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 25 27  2  0
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 23 28  1  0
 13 14  1  0
 28 29  1  0
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 28 30  2  0
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 31 32  1  0
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 31 33  2  0
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 24 34  1  0
  5  9  1  0
 24 35  2  0
  9  1  1  0
 34 36  1  0
M  END

><pIC50 value against TTDS00306>
7.79048498545737

><pIC50 value against TTDR00212>
8.02227639471115

$$$$

  SciTegic06011109532D

 16 16  0  0  0  0            999 V2000
    6.4471  -16.4888    0.0000 C   0  0  2  0  0  0
    6.4471  -17.3139    0.0000 C   0  0  2  0  0  0
    7.1598  -17.7243    0.0000 C   0  0  1  0  0  0
    7.8723  -17.3139    0.0000 C   0  0  1  0  0  0
    7.8723  -16.4888    0.0000 C   0  0
    7.1598  -16.0742    0.0000 O   0  0
    8.5887  -16.0804    0.0000 O   0  0
    8.5869  -17.7295    0.0000 O   0  0
    7.1598  -18.5494    0.0000 O   0  0
    5.7326  -17.7295    0.0000 O   0  0
    5.7308  -16.0804    0.0000 C   0  0
    5.7284  -15.2554    0.0000 O   0  0
    5.0122  -14.8429    0.0000 S   0  0
    5.0097  -14.0178    0.0000 N   0  0
    4.2083  -15.0543    0.0000 O   0  0
    4.7929  -15.6389    0.0000 O   0  0
  4  8  1  1
  1  6  1  0
  3  9  1  1
  2  3  1  0
  2 10  1  6
  3  4  1  0
  1 11  1  1
  4  5  1  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  1  0
  5  7  1  0
 13 15  2  0
  1  2  1  0
 13 16  2  0
M  END

><pIC50 value against TTDS00306>
6.98296666070122

><pIC50 value against TTDR00212>
8.02227639471115

$$$$

          11280715122D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
6.63827216398241

><pIC50 value against TTDR00212>
6.63827216398241

$$$$

  SciTegic12011113542D

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

><pIC50 value against TTDS00306>
6.36151074304536

><pIC50 value against TTDR00212>
8.03621217265444

$$$$

  CDK    6/4/10,11:41

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.6556    0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538    1.8336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458    2.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788    1.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    1.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -1.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -1.8817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569   -2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -3.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -3.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -4.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -3.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -3.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -5.1774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  7  9  2  0  0  0  0 
 16 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.97469413473523

><pIC50 value against TTDR00212>
8.13667713987954

$$$$

  SciTegic01161211232D

 31 34  0  0  0  0            999 V2000
   -5.7210  -25.8258    0.0000 C   0  0
   -5.7222  -26.6523    0.0000 C   0  0
   -5.0081  -27.0648    0.0000 C   0  0
   -4.2923  -26.6519    0.0000 C   0  0
   -5.0099  -25.4133    0.0000 C   0  0
   -4.2899  -25.8209    0.0000 C   0  0
   -3.5808  -25.4033    0.0000 C   0  0
   -3.5856  -24.5766    0.0000 C   0  0
   -4.3057  -24.1691    0.0000 C   0  0
   -5.0209  -24.5883    0.0000 O   0  0
   -2.8641  -25.8104    0.0000 O   0  0
   -2.8748  -24.1594    0.0000 C   0  0
   -2.1581  -24.5663    0.0000 N   0  0
   -1.4472  -24.1491    0.0000 C   0  0
   -0.7325  -24.5598    0.0000 N   0  0
   -0.0222  -24.1432    0.0000 C   0  0
   -0.0276  -23.3182    0.0000 C   0  0
   -0.7494  -22.9114    0.0000 C   0  0
   -1.4567  -23.3303    0.0000 N   0  0
   -5.0083  -27.8890    0.0000 C   0  0
   -0.7582  -22.0873    0.0000 N   0  0
   -0.0489  -21.6675    0.0000 C   0  0
    0.6681  -22.0757    0.0000 C   0  0
    1.3769  -21.6566    0.0000 C   0  0
    1.3685  -20.8315    0.0000 C   0  0
    0.6454  -20.4273    0.0000 C   0  0
   -0.0605  -20.8487    0.0000 C   0  0
    2.0773  -20.4108    0.0000 S   0  0
    2.7961  -20.8144    0.0000 N   0  0
    1.4903  -19.8231    0.0000 O   0  0
    2.6600  -19.8231    0.0000 O   0  0
 14 15  2  0
  4  6  2  0
 15 16  1  0
  5  1  2  0
 16 17  2  0
  5 10  1  0
 17 18  1  0
  6  7  1  0
 18 19  2  0
 19 14  1  0
  7  8  1  0
  3 20  1  0
  8  9  2  0
 18 21  1  0
  9 10  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
  7 11  2  0
 23 24  1  0
 24 25  2  0
  8 12  1  0
 25 26  1  0
  2  3  2  0
 26 27  2  0
 27 22  1  0
 12 13  2  0
 25 28  1  0
  1  2  1  0
 28 29  1  0
 13 14  1  0
 28 30  2  0
  3  4  1  0
 28 31  2  0
M  END

><pIC50 value against TTDS00306>
7.38721614328026

><pIC50 value against TTDR00212>
7.72124639904717

$$$$

  SciTegic08241115302D

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

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR00212>
7.50863830616573

$$$$

  SciTegic05061116452D

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

><pIC50 value against TTDS00306>
5.47495519296316

><pIC50 value against TTDR00212>
5.39577394691553

$$$$

          11280715482D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    6.3792   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -1.6625    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6292   -1.5667    0.0000 S   0  0  0  0  0  0           0  0  0
    5.0667   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -0.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2417   -1.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9042   -1.7917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4792   -0.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5292   -4.8042    0.0000 N   0  3  0  0  0  0           0  0  0
    2.8667   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5167   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -4.8875    0.0000 O   0  5  0  0  0  0           0  0  0
    3.0042   -5.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167   -2.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9 10  1  0     0  0
 10 18  2  0     0  0
 11  7  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16  7  2  0     0  0
 17  2  1  0     0  0
 18 21  1  0     0  0
 19 20  2  0     0  0
 20 11  1  0     0  0
 21 11  2  0     0  0
  4  8  2  0     0  0
 10 19  1  0     0  0
M  CHG  2   9   1  14  -1
M  END

><pIC50 value against TTDS00306>
9

><pIC50 value against TTDR00212>
8.72124639904717

$$$$

          11280715542D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
   -4.5806  -20.3416    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5818  -21.1690    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8669  -21.5819    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1505  -21.1685    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1534  -20.3380    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8687  -19.9289    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4404  -19.9228    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.7292  -19.5042    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0236  -20.6348    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8576  -19.2110    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0113  -19.9107    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0032  -20.7371    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2991  -19.4937    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4354  -21.5799    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.8542  -20.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8542  -22.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7037  -21.9610    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.2966  -21.5809    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2952  -19.9293    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.4179  -19.9017    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7361  -18.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  8 11  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 11 12  2  0     0  0
 11 13  1  0     0  0
  1  2  2  0     0  0
  4 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  2  0     0  0
  7  8  1  0     0  0
 14 17  1  0     0  0
  2 18  1  0     0  0
  7  9  2  0     0  0
  1 19  1  0     0  0
  4  5  1  0     0  0
 13 20  1  0     0  0
  7 10  2  0     0  0
  8 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.61261017366127

><pIC50 value against TTDR00212>
5.95742448755981

$$$$

  SciTegic          2D

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

><pIC50 value against TTDS00306>
7.43179827593301

><pIC50 value against TTDR00212>
8.79588001734407

$$$$

  SciTegic01161211252D

 13 13  0  0  0  0            999 V2000
   -0.7389  -23.7750    0.0000 C   0  0
   -0.7401  -24.6023    0.0000 N   0  0
   -0.0253  -25.0152    0.0000 C   0  0
    0.6912  -24.6019    0.0000 C   0  0
    0.6883  -23.7713    0.0000 C   0  0
   -0.0271  -23.3622    0.0000 C   0  0
    1.4063  -25.0132    0.0000 S   0  0
    2.1201  -24.5996    0.0000 N   0  0
    0.9875  -25.7250    0.0000 O   0  0
    1.8125  -25.7250    0.0000 O   0  0
    1.3209  -23.2717    0.0000 N   0  0
    2.0006  -23.7448    0.0000 N   0  0
    2.7473  -23.3940    0.0000 C   0  0
  1  2  2  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  5 11  1  0
 11 12  1  0
  5  6  2  0
  6  1  1  0
 12 13  1  0
M  END

><pIC50 value against TTDS00306>
7.05948351506743

><pIC50 value against TTDR00212>
8.05060999335509

$$$$

  Mrv0541 04051115152D          

 39 43  0  0  0  0            999 V2000
    0.2924    0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    0.4147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334    1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    1.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    2.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    3.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540    4.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    4.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    5.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    4.0416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    2.1808    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    1.2741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    2.9150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   -1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -1.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -2.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348   -1.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703   -2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -2.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -3.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -3.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263   -2.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -2.1912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029   -3.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4878   -3.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1522   -2.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -2.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
 13  6  2  0  0  0  0
  8  7  1  0  0  0  0
 12  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  2  0  0  0  0
 15 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
8.38721614328026

><pIC50 value against TTDR00212>
6.51999305704285

$$$$

  SciTegic12011113542D

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

><pIC50 value against TTDS00306>
6.38827669199266

><pIC50 value against TTDR00212>
8.06550154875643

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDS00306>
7.24412514432751

><pIC50 value against TTDR00212>
7.11918640771921

$$$$

          11280715122D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    3.6542   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0125   -0.4625    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5292   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6000   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -0.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0375   -1.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6958   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6875    0.3458    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4083   -0.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1667   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 17  1  0     0  0
 13  8  2  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16  8  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.2839966563652

><pIC50 value against TTDR00212>
6.2839966563652

$$$$

          11280715422D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    3.7000    2.4208    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7000   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750    2.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5250    2.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -5.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9792   -2.1292    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7000    3.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7000   -7.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7000   -3.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4125   -2.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4125    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -3.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9875   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  2  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
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  7  2  1  0     0  0
  8  1  1  0     0  0
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 10  2  1  0     0  0
 11 19  1  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14 10  1  0     0  0
 15 14  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 17  1  0     0  0
 19 25  1  0     0  0
 20 15  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 25 18  1  0     0  0
 18 16  2  0     0  0
 24  9  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR00212>
8.74472749489669

$$$$

          11280715482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR00212>
7.74472749489669

$$$$

  SciTegic01161211252D

 27 28  0  0  0  0            999 V2000
    1.6527    1.5583    0.0000 C   0  0
    1.6516    2.3857    0.0000 C   0  0
    2.3664    2.7985    0.0000 C   0  0
    3.0828    2.3852    0.0000 C   0  0
    3.0800    1.5547    0.0000 C   0  0
    2.3646    1.1455    0.0000 C   0  0
    0.9382    1.1460    0.0000 C   0  0
    3.7980    2.7966    0.0000 S   0  0
    4.5118    2.3829    0.0000 N   0  0
    3.3792    3.5083    0.0000 O   0  0
    4.2042    3.5083    0.0000 O   0  0
    0.2238    1.5586    0.0000 C   0  0
   -0.4908    1.1463    0.0000 N   0  0
   -1.2033    1.5620    0.0000 S   0  0
   -1.9176    1.1494    0.0000 C   0  0  2  0  0  0
   -2.6336    1.5688    0.0000 O   0  0
   -3.3459    1.1597    0.0000 C   0  0  1  0  0  0
   -3.3499    0.3343    0.0000 C   0  0  2  0  0  0
   -2.6355   -0.0802    0.0000 C   0  0  1  0  0  0
   -1.9171    0.3306    0.0000 C   0  0  1  0  0  0
   -1.2033   -0.0831    0.0000 O   0  0
   -4.0659   -0.0756    0.0000 O   0  0
   -2.6381   -0.9052    0.0000 O   0  0
   -4.0589    1.5747    0.0000 C   0  0
   -4.0560    2.3997    0.0000 O   0  0
   -0.7958    2.2792    0.0000 O   0  0
   -1.6208    2.2792    0.0000 O   0  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 15 14  1  1
 15 16  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 18 22  1  6
  8 11  2  0
 19 23  1  1
  5  6  2  0
 17 24  1  1
  7 12  1  0
 24 25  1  0
  6  1  1  0
 14 26  2  0
 12 13  1  0
 14 27  2  0
M  END

><pIC50 value against TTDS00306>
8.10790539730952

><pIC50 value against TTDR00212>
8.11918640771921

$$$$

          11280715122D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    2.5292   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -0.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8917   -0.2750    0.0000 S   0  0  0  0  0  0           0  0  0
    1.1917   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -1.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4042   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792   -0.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2375   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375   -0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3833   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2375   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3833    0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9583   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 16  1  0     0  0
 12  2  1  0     0  0
 13  8  2  0     0  0
 14 11  2  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 11  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.25963731050576

><pIC50 value against TTDR00212>
6.25963731050576

$$$$

          11280715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
8.13076828026902

><pIC50 value against TTDR00212>
7.83863199776503

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR00212>
8.06048074738138

$$$$

  SciTegic04151115542D

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

><pIC50 value against TTDS00306>
7.1890957193313

><pIC50 value against TTDR00212>
8.18708664335714

$$$$

          11280715482D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    6.0750   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -2.1292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7917   -2.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3250   -1.9042    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7667   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9875   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1750   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2625   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3667   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5125   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -5.1417    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  3  1  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17 19  2  0     0  0
 18 15  2  0     0  0
 19 16  1  0     0  0
 20 17  1  0     0  0
  5  8  2  0     0  0
 17 18  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR00212>
8.48148606012211

$$$$

  CDK    9/16/09,10:1

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.1672   -1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826   -0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310   -0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -1.6816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -2.0924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -2.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431   -0.8532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408    0.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857    0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090    0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231   -0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857   -0.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705    1.2916    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197    1.2960    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472   -0.1321    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185   -1.5635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721   -1.5599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 10 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 16  1  0  0  0  0 
  5  6  2  0  0  0  0 
 18 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 19 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 20 25  1  0  0  0  0 
 10 12  2  0  0  0  0 
 21 26  1  0  0  0  0 
  5  1  1  0  0  0  0 
 22 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.17392519729917

><pIC50 value against TTDR00212>
8.63827216398241

$$$$

  SciTegic04151115542D

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

><pIC50 value against TTDS00306>
5.97469413473523

><pIC50 value against TTDR00212>
8.33724216831843

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00306>
8.10790539730952

><pIC50 value against TTDR00212>
8.06048074738138

$$$$

  CDK    6/4/10,11:41

 26 26  0  0  0  0  0  0  0  0999 V2000
   15.4486    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4474    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1622   -0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8787    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8758    0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1604    1.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1580    2.2336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1500    3.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9829    2.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3330    2.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1620   -1.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4475   -1.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4472   -2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7318   -2.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7313   -3.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4462   -3.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1631   -3.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1602   -2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4471   -4.7774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7331   -5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0181   -4.7789    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000   -4.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6054   -5.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4354   -4.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1620   -5.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5708   -2.5917    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
 12 13  1  0  0  0  0 
  6  1  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 19  1  0  0  0  0 
  7  9  2  0  0  0  0 
 19 20  1  0  0  0  0 
  1  2  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  4  5  1  0  0  0  0 
 21 23  2  0  0  0  0 
  3 11  1  0  0  0  0 
 21 24  2  0  0  0  0 
 19 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
M  CHG  1  22  -1
M  CHG  1  26   1
M  END

><pIC50 value against TTDS00306>
6.98296666070122

><pIC50 value against TTDR00212>
8.20065945054642

$$$$

          11280715122D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
6.25963731050576

><pIC50 value against TTDR00212>
6.25963731050576

$$$$

          11280715392D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
7.49485002168009

><pIC50 value against TTDR00212>
7.72124639904717

$$$$

  Mrv0541 04051115152D          

 11 11  0  0  0  0            999 V2000
   -0.0000   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1265    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
6.61978875828839

><pIC50 value against TTDR00212>
7.43179827593301

$$$$

  SciTegic11161111432D

 29 29  0  0  0  0            999 V2000
    8.8542   -6.2125    0.0000 O   0  0
    9.2708   -6.9292    0.0000 S   0  0
    9.6832   -6.2100    0.0000 O   0  0
    2.8417  -12.2917    0.0000 N   0  0
    3.5561  -11.8792    0.0000 C   0  0  2  0  0  0
    4.2706  -12.2917    0.0000 C   0  0
    4.9851  -11.8792    0.0000 O   0  0
    4.2706  -13.1167    0.0000 O   0  0
    3.5561  -11.0542    0.0000 C   0  0
    4.2706  -10.6417    0.0000 C   0  0
    4.2706   -9.8167    0.0000 C   0  0
    4.9851   -9.4042    0.0000 C   0  0
    4.9851   -8.5792    0.0000 N   0  0
    5.6995   -8.1667    0.0000 C   0  0
    5.6995   -7.3417    0.0000 S   0  0
    6.4140   -8.5792    0.0000 N   0  0
    7.1285   -8.1667    0.0000 C   0  0
    3.5561  -13.5292    0.0000 B   0  0
    3.5561  -14.3542    0.0000 C   0  0
    2.8417  -13.1167    0.0000 C   0  0
    2.1272  -13.5292    0.0000 C   0  0
    2.8417  -14.7667    0.0000 C   0  0
    7.8428   -8.5815    0.0000 C   0  0
    8.5568   -8.1697    0.0000 C   0  0
    8.5573   -7.3438    0.0000 C   0  0
    7.8378   -6.9315    0.0000 C   0  0
    7.1267   -7.3457    0.0000 C   0  0
    9.9862   -7.3419    0.0000 N   0  0
    7.8416   -9.4065    0.0000 F   0  0
  4  5  1  0
 14 16  1  0
  5  9  1  1
 16 17  1  0
  3  2  2  0
  8 18  1  0
  9 10  1  0
 18 19  1  0
  5  6  1  0
 18 20  1  0
 10 11  1  0
 20 21  1  0
 19 22  1  0
 11 12  1  0
 17 23  2  0
  6  7  2  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
  2  1  2  0
 25 26  1  0
 13 14  1  0
 26 27  2  0
 27 17  1  0
 25  2  1  0
  6  8  1  0
  2 28  1  0
 14 15  2  0
 23 29  1  0
M  END

><pIC50 value against TTDS00306>
6.53017798402184

><pIC50 value against TTDR00212>
7.10237290870956

$$$$

  CDK    9/16/09,10:1

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.3644  -26.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0837  -26.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806  -25.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3624  -24.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6514  -26.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482  -25.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8630  -24.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682  -26.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138  -25.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7930  -24.7702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5005  -24.3516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2111  -25.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3774  -24.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553  -27.0742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314  -27.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181  -27.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197  -26.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8350  -25.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4268  -24.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015  -24.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859  -25.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958  -26.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
 10 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 16  2  0  0  0  0 
  7  9  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  9  8  1  0  0  0  0 
  8  5  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  6  1  0  0  0  0 
  3 10  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.49485002168009

><pIC50 value against TTDR00212>
8.55284196865778

$$$$

          11280715552D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
   -2.0508   -9.2738    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3136   -9.6303    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7347   -9.0355    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1174   -8.3040    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -8.4553    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7048   -7.5985    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1209   -7.6031    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -6.8893    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3674   -6.8940    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1289   -6.1709    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7678   -7.6153    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5925   -7.6204    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0108   -6.9039    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5971   -6.1853    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7736   -6.1838    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7800   -9.6590    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.7676  -10.5069    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.0501  -10.9197    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4851  -10.9197    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.4851  -11.7453    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1984  -10.5069    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.9159  -10.9197    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1984   -9.6813    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.4851   -9.2684    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8365   -6.9064    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6606   -6.9062    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8353   -7.7319    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8392   -6.0807    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2012  -12.1539    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2012  -12.9795    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9111   -9.2738    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0473  -11.7411    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3382  -12.1474    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7580  -12.1522    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9126   -8.4524    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9187  -11.7411    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6265  -10.5045    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3414  -10.9149    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6568   -9.9348    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.6925   -9.3128    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2013   -8.0383    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  6     0  0
 17 19  1  0     0  0
 19 20  1  1     0  0
 19 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 16 24  1  0     0  0
 11 12  1  0     0  0
 13 25  1  0     0  0
  4  6  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  2  0     0  0
  2  3  2  0     0  0
 25 28  2  0     0  0
 13 14  1  0     0  0
 20 29  1  0     0  0
  6  7  1  0     0  0
 29 30  2  0     0  0
 29 36  1  0     0  0
 14 15  2  0     0  0
 23 31  1  1     0  0
 15  9  1  0     0  0
 18 32  1  0     0  0
  1  2  1  0     0  0
 32 33  2  0     0  0
 16  1  1  1     0  0
 32 34  1  0     0  0
  7  8  1  0     0  0
 31 35  1  0     0  0
  3  4  1  0     0  0
  8  9  1  0     0  0
 22 37  1  0     0  0
  4  5  2  0     0  0
 37 38  1  0     0  0
  8 10  2  0     0  0
 37 39  2  0     0  0
  5  1  1  0     0  0
 31 40  2  0     0  0
  9 11  2  0     0  0
 35 41  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR00212>
8.21467016498923

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00306>
7.20411998265593

><pIC50 value against TTDR00212>
8.04095860767891

$$$$

  CDK    9/16/09,10:1

 25 26  0  0  0  0  0  0  0  0999 V2000
   11.5583  -17.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2776  -17.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2744  -16.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5564  -15.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453  -17.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8467  -16.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0586  -16.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5701  -16.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0564  -17.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9924  -17.5134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6989  -17.9245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4058  -16.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5856  -18.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451  -16.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3338  -15.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7474  -15.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5089  -15.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0975  -15.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2725  -15.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612  -14.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362  -14.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249  -13.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000  -13.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886  -13.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636  -13.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
 10 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 24 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.89279003035213

><pIC50 value against TTDR00212>
9.16115090926274

$$$$

  SciTegic01161211213D

 20 21  0  0  0  0            999 V2000
    4.9400   -5.6623    0.0000 C   0  0
    4.9400   -6.4891    0.0000 N   0  0
    5.6535   -6.8983    0.0000 S   0  0
    5.6535   -5.2447    0.0000 N   0  0
    6.3671   -5.6623    0.0000 C   0  0
    6.3655   -6.4873    0.0000 C   0  0
    7.0779   -6.8994    0.0000 C   0  0
    7.7926   -6.4876    0.0000 C   0  0
    7.7902   -5.6595    0.0000 C   0  0
    7.0771   -5.2511    0.0000 C   0  0
    8.5049   -5.2438    0.0000 Cl  0  0
    5.0610   -7.4830    0.0000 O   0  0
    6.0590   -7.6124    0.0000 O   0  0
    4.2227   -5.2510    0.0000 C   0  0
    4.2203   -4.4242    0.0000 Cl  0  0
    3.5078   -5.6666    0.0000 Cl  0  0
    8.5090   -6.9003    0.0000 S   0  0
    8.5099   -7.7271    0.0000 N   0  0
    8.9152   -6.1802    0.0000 O   0  0
    9.3036   -7.1113    0.0000 O   0  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
  1  2  1  0
  3 12  2  0
  5  6  2  0
  3 13  2  0
  1  4  1  0
  1 14  1  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 14 16  1  0
  7  8  2  0
  8 17  1  0
  3  6  1  0
 17 18  1  0
  8  9  1  0
 17 19  2  0
  5  4  1  0
 17 20  2  0
M  END

><pIC50 value against TTDS00306>
7.04095860767891

><pIC50 value against TTDR00212>
6.50584540598156

$$$$

  SciTegic04151115542D

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

><pIC50 value against TTDS00306>
5.30059591818466

><pIC50 value against TTDR00212>
7.30364361126667

$$$$

  SciTegic01161211212D

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

><pIC50 value against TTDS00306>
6.88272870434424

><pIC50 value against TTDR00212>
7.79860287567955

$$$$

  Mrv0541 04051115152D          

 14 14  0  0  0  0            999 V2000
    1.4656    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656    2.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067   -0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067   -1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    0.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    1.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  4  1  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  6  3  2  0  0  0  0
  5  4  2  0  0  0  0
  4 14  1  0  0  0  0
  6  5  1  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.61978875828839

><pIC50 value against TTDR00212>
5.0096611452124

$$$$

  SciTegic05161214222D

 39 41  0  0  0  0            999 V2000
   13.2372  -14.1963    0.0000 C   0  0
   13.2360  -15.0233    0.0000 C   0  0
   13.9504  -15.4359    0.0000 C   0  0
   14.6666  -15.0228    0.0000 C   0  0
   14.6637  -14.1927    0.0000 C   0  0
   13.9486  -13.7837    0.0000 C   0  0
   15.3813  -15.4340    0.0000 S   0  0
   16.0947  -15.0205    0.0000 N   0  0
   14.9627  -16.1453    0.0000 O   0  0
   15.7873  -16.1453    0.0000 O   0  0
   11.0949  -13.7845    0.0000 N   0  0
   10.3808  -14.1970    0.0000 C   0  0
    9.6666  -13.7848    0.0000 N   0  0
   10.3810  -15.0216    0.0000 S   0  0
    9.6664  -12.9603    0.0000 C   0  0  2  0  0  0
   11.8090  -14.1966    0.0000 C   0  0
   12.5230  -13.7842    0.0000 C   0  0
   10.3858  -12.5429    0.0000 O   0  0
   10.3885  -11.7237    0.0000 C   0  0  1  0  0  0
    9.6756  -11.3058    0.0000 C   0  0  2  0  0  0
    8.9576  -11.7165    0.0000 C   0  0  1  0  0  0
    8.9565  -12.5451    0.0000 C   0  0  1  0  0  0
    8.2385  -12.9530    0.0000 O   0  0
    8.2441  -11.3008    0.0000 O   0  0
    9.6759  -10.4813    0.0000 O   0  0
   11.1020  -11.3111    0.0000 C   0  0
   11.8153  -11.7272    0.0000 O   0  0
   10.3936  -10.0729    0.0000 C   0  0  1  0  0  0
   11.1013  -10.4878    0.0000 O   0  0
   11.8158  -10.0804    0.0000 C   0  0  1  0  0  0
   11.8226   -9.2595    0.0000 C   0  0  2  0  0  0
   11.1095   -8.8401    0.0000 C   0  0  1  0  0  0
   10.3898   -9.2499    0.0000 C   0  0  1  0  0  0
    9.6758   -8.8349    0.0000 O   0  0
   11.1140   -8.0156    0.0000 O   0  0
   12.5384   -8.8510    0.0000 O   0  0
   12.5267  -10.5006    0.0000 C   0  0
   12.5217  -11.3251    0.0000 O   0  0
    9.6781   -9.6606    0.0000 H   0  0
  2  3  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  4  7  1  0
 15 13  1  1
  3  4  2  0
 11 16  1  0
  7  8  1  0
 16 17  1  0
 17  1  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
 15 18  1  0
 15 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 21 24  1  1
 20 25  1  6
 19 26  1  1
 26 27  1  0
 28 25  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 32 35  1  1
 31 36  1  6
 30 37  1  1
 37 38  1  0
 28 39  1  1
M  END

><pIC50 value against TTDS00306>
6.56703070912559

><pIC50 value against TTDR00212>
8.0087739243075

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDS00306>
7.4145392704915

><pIC50 value against TTDR00212>
8.04095860767891

$$$$

  Mrv0541 04051115152D          

 12 13  0  0  0  0            999 V2000
    1.7022   -0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733   -0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114    0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114   -0.5307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    0.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663    1.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    0.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483   -1.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186   -1.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  5  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  9  3  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
  7  6  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  2  0  0  0  0
  9 10  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.22548303427145

><pIC50 value against TTDR00212>
6.19859628998265

$$$$

  CDK    9/16/09,10:1

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.0828   -1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706   -1.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719   -0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -1.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -1.4801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -1.8907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -0.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -2.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -0.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699    0.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072    0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -0.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
 10 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 16  1  0  0  0  0 
  5  6  2  0  0  0  0 
 20 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.1249387366083

><pIC50 value against TTDR00212>
9.35654732351381

$$$$

  SciTegic08241115302D

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

><pIC50 value against TTDS00306>
7.85387196432176

><pIC50 value against TTDR00212>
7.36653154442041

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00306>
7.33913452199613

><pIC50 value against TTDR00212>
8.3767507096021

$$$$

  SciTegic01091216402D

 20 21  0  0  0  0            999 V2000
   26.5617   -1.1347    0.0000 S   0  0
   26.5591   -0.3089    0.0000 O   0  0
   25.8453   -0.7240    0.0000 O   0  0
   21.2125   -1.8567    0.0000 C   0  0
   20.7954   -2.5678    0.0000 C   0  0
   21.2025   -3.2825    0.0000 C   0  0
   22.0267   -3.2873    0.0000 C   0  0
   22.4420   -2.5715    0.0000 C   0  0
   22.0325   -1.8597    0.0000 C   0  0
   23.2693   -2.5680    0.0000 C   0  0
   24.0951   -2.5684    0.0000 C   0  0
   24.9209   -2.5688    0.0000 C   0  0
   25.3290   -3.2837    0.0000 C   0  0
   26.1540   -3.2844    0.0000 C   0  0
   26.5681   -2.5689    0.0000 C   0  0
   26.1510   -1.8511    0.0000 C   0  0
   25.3274   -1.8539    0.0000 C   0  0
   27.3875   -1.1322    0.0000 N   0  0
   20.8035   -1.1394    0.0000 O   0  0
   21.2202   -0.4264    0.0000 C   0  0
  5  6  1  0
 10 11  3  0
 11 12  1  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
 16  1  1  0
  9  4  1  0
  1 18  1  0
  1  3  2  0
  4 19  1  0
  8 10  1  0
 19 20  1  0
M  END

><pIC50 value against TTDS00306>
5.19962664510865

><pIC50 value against TTDR00212>
8.03621217265444

$$$$

          11280714532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
6.2335871528876

><pIC50 value against TTDR00212>
6.2335871528876

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR00212>
8.48148606012211

$$$$

  SciTegic07111213582D

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

><pIC50 value against TTDS00306>
5.59516628338006

><pIC50 value against TTDR00212>
5.02733440773389

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDS00306>
7.83564714421556

><pIC50 value against TTDR00212>
8.10237290870956

$$$$

  SciTegic08241115302D

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

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR00212>
7.72124639904717

$$$$

          11280715542D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    9.9497  -26.1027    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6662  -25.6894    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6633  -24.8588    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9479  -24.4497    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3762  -24.4436    0.0000 S   0  0  0  0  0  0           0  0  0
   11.3813  -26.1007    0.0000 S   0  0  3  0  0  0           0  0  0
   10.9625  -26.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1130  -26.4818    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8006  -25.3902    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2313  -25.6887    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292  -24.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5175  -24.4597    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.5175  -26.1024    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8024  -25.6911    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5189  -26.9274    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0886  -26.1048    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3734  -25.6935    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3774  -24.8693    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6630  -24.4581    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9483  -24.8719    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9524  -25.7011    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6673  -26.1086    0.0000 C   0  0  0  0  0  0           0  0  0
  3  5  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 10  1  2  0     0  0
 10 13  1  0     0  0
  2  6  1  0     0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 13 15  2  0     0  0
  6  7  2  0     0  0
 14 16  1  0     0  0
 16 17  1  0     0  0
  6  8  1  0     0  0
 17 18  2  0     0  0
  3  4  1  0     0  0
 18 19  1  0     0  0
  6  9  2  0     0  0
 19 20  2  0     0  0
  4 11  2  0     0  0
 20 21  1  0     0  0
  1  2  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.70114692359029

><pIC50 value against TTDR00212>
7.44855000202713

$$$$

          11280714492D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    5.0417   -0.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542    0.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -3.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0375    0.8083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -4.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  6  1  0     0  0
  6 11  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11 13  1  0     0  0
 12  9  1  0     0  0
 13 10  2  0     0  0
 14  5  1  0     0  0
 15 14  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.6345120151091

><pIC50 value against TTDR00212>
7.2518119729938

$$$$

          11280715542D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    2.4400  -20.2153    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4389  -21.0426    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1537  -21.4555    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8700  -21.0421    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8672  -20.2117    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1519  -19.8026    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5801  -19.7965    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2914  -19.3779    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9969  -20.5085    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1630  -19.0848    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0092  -19.7844    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0172  -20.6108    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7213  -19.3674    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5852  -21.4535    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1664  -20.8653    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1664  -22.1653    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3169  -21.8346    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7242  -21.4545    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7256  -19.8030    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4382  -19.7754    0.0000 N   0  0  0  0  0  0           0  0  0
  7 10  2  0     0  0
  2  3  1  0     0  0
  8 11  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 11 12  2  0     0  0
 11 13  1  0     0  0
  1  2  2  0     0  0
  4 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  2  0     0  0
  7  8  1  0     0  0
 14 17  1  0     0  0
  2 18  1  0     0  0
  7  9  2  0     0  0
  1 19  1  0     0  0
  4  5  1  0     0  0
 13 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.03621217265444

><pIC50 value against TTDR00212>
5.85698519974591

$$$$

  SciTegic01161211232D

 13 13  0  0  0  0            999 V2000
    7.6008   -2.9213    0.0000 C   0  0
    7.6016   -3.7482    0.0000 C   0  0
    8.3169   -4.1591    0.0000 C   0  0
    9.0319   -3.7444    0.0000 C   0  0
    9.0271   -2.9144    0.0000 C   0  0
    8.3112   -2.5072    0.0000 C   0  0
    8.3069   -1.6822    0.0000 S   0  0
    9.0191   -1.2659    0.0000 N   0  0
    7.5042   -1.8917    0.0000 O   0  0
    8.0875   -0.8792    0.0000 O   0  0
    8.3186   -4.9841    0.0000 C   0  0
    7.6054   -5.3990    0.0000 O   0  0
    9.0343   -5.3961    0.0000 O   0  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
  6  1  1  0
 11 12  1  0
 11 13  2  0
M  END

><pIC50 value against TTDS00306>
7.39794000867204

><pIC50 value against TTDR00212>
7.46852108295774

$$$$

  SciTegic12011113542D

 30 31  0  0  0  0            999 V2000
    4.6875    2.1292    0.0000 O   0  0
    5.1042    1.4125    0.0000 S   0  0
    5.5165    2.1317    0.0000 O   0  0
   -0.6014   -0.2541    0.0000 C   0  0
   -0.6026   -1.0815    0.0000 N   0  0
    0.1122   -1.4944    0.0000 C   0  0
    0.8287   -1.1435    0.0000 N   0  0
    0.8258   -0.2505    0.0000 C   0  0
    0.1104    0.1586    0.0000 N   0  0
   -1.3160    0.1582    0.0000 N   0  0
   -2.0304   -0.2545    0.0000 C   0  0
   -2.7449    0.1579    0.0000 C   0  0
   -3.4593   -0.2548    0.0000 O   0  0
   -2.7451    0.9829    0.0000 O   0  0
   -4.1678    0.1575    0.0000 C   0  0
    0.1120   -2.3194    0.0000 N   0  0
   -0.6025   -2.7317    0.0000 C   0  0
   -0.6028   -3.5567    0.0000 C   0  0
   -1.3173   -3.9690    0.0000 O   0  0
    0.1116   -3.9694    0.0000 O   0  0
   -2.0317   -3.5563    0.0000 C   0  0
    1.5387    0.1647    0.0000 N   0  0
    2.2547   -0.2451    0.0000 C   0  0
    2.9677    0.1701    0.0000 C   0  0
    3.6857   -0.2452    0.0000 C   0  0
    4.3981    0.1693    0.0000 C   0  0
    4.3955    0.9952    0.0000 C   0  0
    3.6744    1.4048    0.0000 C   0  0
    2.9649    0.9879    0.0000 C   0  0
    5.8244    1.0024    0.0000 N   0  0
  4  5  2  0
  6 16  1  0
  8  9  2  0
 16 17  1  0
  9  4  1  0
 17 18  1  0
  3  2  2  0
 18 19  1  0
  4 10  1  0
 18 20  2  0
  5  6  1  0
 19 21  1  0
 10 11  1  0
  8 22  1  0
 22 23  1  0
 11 12  1  0
 23 24  1  0
  6  7  2  0
 24 25  2  0
 12 13  1  0
 25 26  1  0
  2  1  2  0
 26 27  2  0
 12 14  2  0
 27 28  1  0
  7  8  1  0
 28 29  2  0
 29 24  1  0
 27  2  1  0
 13 15  1  0
  2 30  1  0
M  END

><pIC50 value against TTDS00306>
6.34390179798717

><pIC50 value against TTDR00212>
8.03151705144606

$$$$

          11280715552D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
   -0.4481  -21.8360    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0235  -22.5147    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8153  -22.2805    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8347  -21.4553    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0538  -21.1807    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5469  -21.0391    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2656  -21.4473    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9778  -21.0311    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6929  -21.4413    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9715  -20.2066    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6941  -22.2662    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4083  -22.6765    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1196  -22.2565    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1162  -21.4295    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3978  -21.0251    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8388  -22.6638    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6051  -22.9574    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4877  -23.4122    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1955  -21.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1668  -22.2502    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1668  -23.0752    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4503  -23.4856    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8831  -23.4856    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.8831  -24.3106    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5954  -23.0752    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.3117  -23.4856    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5954  -22.2502    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8831  -21.8357    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3117  -21.8357    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3117  -21.0107    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4496  -24.3106    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2656  -24.7245    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1643  -24.7257    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5981  -24.7251    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5981  -25.5501    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3131  -24.3106    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0264  -23.0746    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7418  -23.4844    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0257  -22.2496    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5968  -20.6003    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5968  -19.7753    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8817  -21.0107    0.0000 C   0  0  0  0  0  0           0  0  0
  5  1  1  0     0  0
  9 11  2  0     0  0
 11 12  1  0     0  0
  4  6  1  0     0  0
 12 13  2  0     0  0
  2  3  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 20  1  1  1     0  0
 20 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  1     0  0
 23 25  1  0     0  0
 25 26  1  1     0  0
 25 27  1  0     0  0
 27 28  1  0     0  0
 27 29  1  1     0  0
 29 30  1  0     0  0
 20 28  1  0     0  0
 14 15  2  0     0  0
 22 31  1  0     0  0
 15  9  1  0     0  0
 31 32  2  0     0  0
  1  2  1  0     0  0
 31 33  1  0     0  0
 13 16  1  0     0  0
 24 34  1  0     0  0
  7  8  1  0     0  0
 34 35  2  0     0  0
 16 17  1  0     0  0
 34 36  1  0     0  0
  3  4  1  0     0  0
 26 37  1  0     0  0
 16 18  2  0     0  0
 37 38  1  0     0  0
  8  9  1  0     0  0
 37 39  2  0     0  0
 16 19  2  0     0  0
 30 40  1  0     0  0
  4  5  2  0     0  0
 40 41  2  0     0  0
  8 10  2  0     0  0
 40 42  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.16749108729376

><pIC50 value against TTDR00212>
8.1249387366083

$$$$

  SciTegic04151115542D

 28 29  0  0  0  0            999 V2000
   25.9459  -24.6485    0.0000 C   0  0
   25.1227  -24.6432    0.0000 C   0  0
   24.7083  -25.3524    0.0000 C   0  0
   25.1160  -26.0673    0.0000 C   0  0
   25.9423  -26.0686    0.0000 C   0  0
   26.3530  -25.3589    0.0000 C   0  0
   27.1780  -25.3606    0.0000 S   0  0
   27.5890  -26.0759    0.0000 N   0  0
   27.3875  -24.5583    0.0000 O   0  0
   28.0000  -25.3583    0.0000 O   0  0
   23.8838  -25.3453    0.0000 N   0  0
   23.1694  -24.9323    0.0000 C   0  0
   22.4546  -25.3442    0.0000 N   0  0
   23.1701  -24.1073    0.0000 O   0  0
   21.7405  -24.9311    0.0000 C   0  0
   21.7430  -24.1059    0.0000 C   0  0
   21.0297  -23.6929    0.0000 C   0  0
   20.3139  -24.1049    0.0000 C   0  0
   20.3159  -24.9341    0.0000 C   0  0
   21.0298  -25.3434    0.0000 C   0  0
   19.5993  -23.6927    0.0000 C   0  0
   18.8850  -24.1056    0.0000 C   0  0
   18.8854  -24.9306    0.0000 C   0  0
   18.1712  -25.3435    0.0000 C   0  0
   17.4565  -24.9314    0.0000 C   0  0
   17.4561  -24.1064    0.0000 C   0  0
   16.7414  -23.6942    0.0000 C   0  0
   16.0271  -24.1071    0.0000 C   0  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 18 21  1  0
  2  3  1  0
 21 22  1  0
  3 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  1  0
M  END

><pIC50 value against TTDS00306>
5.01772876696043

><pIC50 value against TTDR00212>
7.27736607746619

$$$$

  Mrv0541 04051115152D          

 24 25  0  0  0  0            999 V2000
    1.2936    3.3747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    4.1997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    3.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186    3.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    0.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -1.1628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354   -1.5753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -0.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771   -2.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -1.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -3.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -3.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -1.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791    2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 23  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 19  2  0  0  0  0
 22 21  1  0  0  0  0
 24 23  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR00212>
8.82390874094432

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDS00306>
6.65955588515988

><pIC50 value against TTDR00212>
8.04575749056067

$$$$

  SciTegic05061116452D

 10 10  0  0  0  0            999 V2000
    0.0000    1.0317    0.0000 C   0  0
   -0.0012    0.2049    0.0000 C   0  0
    0.7132   -0.2077    0.0000 C   0  0
    1.4292    0.2054    0.0000 C   0  0
    1.4263    1.0353    0.0000 C   0  0
    0.7114    1.4443    0.0000 C   0  0
    0.7130   -1.0321    0.0000 O   0  0
   -0.0011   -1.4443    0.0000 C   0  0
   -0.7155   -0.2068    0.0000 O   0  0
   -1.4292    0.2061    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
M  END

><pIC50 value against TTDS00306>
6.30102999566398

><pIC50 value against TTDR00212>
5.07779372256098

$$$$

  SciTegic01161211212D

 16 17  0  0  0  0            999 V2000
   -5.2306  -24.6208    0.0000 C   0  0
   -5.2318  -25.4482    0.0000 N   0  0
   -4.5169  -25.8610    0.0000 C   0  0
   -3.8005  -25.4477    0.0000 C   0  0
   -3.8034  -24.6172    0.0000 C   0  0
   -4.5187  -24.2080    0.0000 C   0  0
   -3.0854  -25.8591    0.0000 S   0  0
   -2.3716  -25.4454    0.0000 N   0  0
   -3.5042  -26.5708    0.0000 O   0  0
   -2.6792  -26.5708    0.0000 O   0  0
   -3.1708  -24.1175    0.0000 N   0  0
   -2.4911  -24.5906    0.0000 N   0  0
   -1.8323  -24.0940    0.0000 C   0  0
   -2.1011  -23.3139    0.0000 C   0  0
   -2.9259  -23.3286    0.0000 C   0  0
   -3.4211  -22.6688    0.0000 C   0  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  5 11  1  0
 11 12  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  4  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
  3  4  2  0
 15 16  1  0
M  END

><pIC50 value against TTDS00306>
6.85387196432176

><pIC50 value against TTDR00212>
7.80410034759077

$$$$

          11280714532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
6.83564714421556

><pIC50 value against TTDR00212>
6.83564714421556

$$$$

  Mrv0541 04051115152D          

 24 26  0  0  0  0            999 V2000
   -2.9631   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   -2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189   -2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757   -1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -0.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180    0.6661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    1.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    1.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    1.6487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    2.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    1.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850    1.6487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  2  0  0  0  0
 24 21  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.85387196432176

><pIC50 value against TTDR00212>
7.88605664769316

$$$$

  SciTegic12131016252D

 21 22  0  0  0  0            999 V2000
    6.2668  -13.9393    0.0000 C   0  0
    5.5511  -13.5287    0.0000 C   0  0
    4.8368  -13.9439    0.0000 C   0  0
    4.8375  -14.7703    0.0000 N   0  0
    5.5586  -15.1798    0.0000 C   0  0
    6.2700  -14.7663    0.0000 C   0  0
    6.9816  -12.6980    0.0000 C   0  0
    6.9816  -13.5234    0.0000 N   0  0
    7.6905  -13.9341    0.0000 C   0  0
    8.4035  -13.5234    0.0000 C   0  0
    8.4035  -12.6980    0.0000 C   0  0
    7.6905  -12.2831    0.0000 C   0  0
    9.1201  -12.2894    0.0000 O   0  0
    9.1183  -13.9393    0.0000 S   0  0
    9.8345  -13.5255    0.0000 N   0  0
    8.7032  -14.6518    0.0000 O   0  0
    9.5286  -14.6518    0.0000 O   0  0
    6.9874  -15.1737    0.0000 S   0  0
    7.6968  -14.7598    0.0000 N   0  0
    6.5667  -15.8839    0.0000 O   0  0
    7.3923  -15.8839    0.0000 O   0  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  6  1  1  0
 11 13  2  0
  7  8  1  0
 10 14  1  0
  1  2  2  0
 14 15  1  0
  3  4  2  0
 14 16  2  0
 14 17  2  0
  8  1  1  0
  4  5  1  0
  6 18  1  0
  2  3  1  0
 18 19  1  0
  5  6  2  0
 18 20  2  0
  7 12  2  0
 18 21  2  0
M  END

><pIC50 value against TTDS00306>
7.29670862188134

><pIC50 value against TTDR00212>
8.06048074738138

$$$$

  SciTegic01161211222D

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

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR00212>
7.79588001734407

$$$$

  SciTegic01161211262D

 57 59  0  0  0  0            999 V2000
   26.7402   -4.4500    0.0000 C   0  0
   26.7391   -5.2773    0.0000 C   0  0
   27.4539   -5.6902    0.0000 C   0  0
   28.1703   -5.2769    0.0000 C   0  0
   28.1675   -4.4463    0.0000 C   0  0
   27.4521   -4.0372    0.0000 C   0  0
   26.0257   -4.0376    0.0000 C   0  0
   25.3113   -4.4503    0.0000 N   0  0
   28.8854   -5.6882    0.0000 S   0  0
   29.5993   -5.2746    0.0000 N   0  0
   28.4667   -6.4000    0.0000 O   0  0
   29.2917   -6.4000    0.0000 O   0  0
   24.5967   -4.0380    0.0000 S   0  0
   23.8824   -4.4506    0.0000 C   0  0  2  0  0  0
   23.1664   -4.0312    0.0000 O   0  0
   22.4541   -4.4403    0.0000 C   0  0  1  0  0  0
   22.4501   -5.2657    0.0000 C   0  0  2  0  0  0
   23.1645   -5.6802    0.0000 C   0  0  1  0  0  0
   23.8829   -5.2694    0.0000 C   0  0  1  0  0  0
   24.5967   -5.6831    0.0000 O   0  0
   21.7341   -5.6756    0.0000 O   0  0
   23.1619   -6.5052    0.0000 O   0  0
   21.7411   -4.0253    0.0000 C   0  0
   22.4461   -6.9154    0.0000 C   0  0
   22.4435   -7.7404    0.0000 C   0  0
   21.7329   -6.5007    0.0000 O   0  0
   24.5953   -6.5081    0.0000 C   0  0
   25.3090   -6.9218    0.0000 C   0  0
   23.8801   -6.9194    0.0000 O   0  0
   21.7440   -3.2003    0.0000 O   0  0
   22.4600   -2.7903    0.0000 C   0  0
   22.4629   -1.9653    0.0000 C   0  0
   23.1730   -3.2054    0.0000 O   0  0
   21.0195   -5.2637    0.0000 C   0  0  2  0  0  0
   21.0264   -4.4339    0.0000 O   0  0
   20.3168   -4.0202    0.0000 C   0  0  1  0  0  0
   19.5992   -4.4279    0.0000 C   0  0  1  0  0  0
   19.5957   -5.2539    0.0000 C   0  0  1  0  0  0
   20.3099   -5.6721    0.0000 C   0  0  1  0  0  0
   20.3067   -6.4971    0.0000 O   0  0
   18.8870   -4.0114    0.0000 O   0  0
   18.8791   -5.6626    0.0000 O   0  0
   20.3214   -3.1953    0.0000 C   0  0
   18.8917   -3.1864    0.0000 C   0  0
   18.1795   -2.7699    0.0000 C   0  0
   19.6084   -2.7779    0.0000 O   0  0
   18.1668   -5.2464    0.0000 C   0  0
   17.4502   -5.6552    0.0000 C   0  0
   18.1711   -4.4214    0.0000 O   0  0
   19.5907   -6.9069    0.0000 C   0  0
   19.5876   -7.7319    0.0000 C   0  0
   18.8778   -6.4917    0.0000 O   0  0
   21.0400   -2.7809    0.0000 O   0  0
   21.0107   -1.9564    0.0000 C   0  0
   20.2821   -1.5695    0.0000 C   0  0
   21.7101   -1.5188    0.0000 O   0  0
   21.7292   -4.8458    0.0000 H   0  0
 27 28  1  0
 14 13  1  1
 27 29  2  0
 14 15  1  0
 23 30  1  0
  1  7  1  0
 30 31  1  0
  3  4  2  0
 31 32  1  0
  7  8  1  0
 31 33  2  0
 34 21  1  0
 34 35  1  0
  4  9  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 18 19  1  0
 39 40  1  6
  4  5  1  0
 37 41  1  1
 19 20  1  6
 38 42  1  1
  9 10  1  0
 36 43  1  1
 17 21  1  6
 41 44  1  0
  2  3  1  0
 44 45  1  0
 18 22  1  1
 44 46  2  0
  9 11  2  0
 42 47  1  0
 16 23  1  1
 47 48  1  0
  5  6  2  0
 47 49  2  0
 22 24  1  0
 40 50  1  0
  9 12  2  0
 50 51  1  0
 24 25  1  0
 50 52  2  0
  6  1  1  0
 43 53  1  0
 24 26  2  0
 53 54  1  0
  8 13  1  0
 54 55  1  0
 20 27  1  0
 54 56  2  0
  1  2  2  0
 34 57  1  6
M  END

><pIC50 value against TTDS00306>
7.80966830182971

><pIC50 value against TTDR00212>
8.0087739243075

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDS00306>
5.2839966563652

><pIC50 value against TTDR00212>
8.0268721464003

$$$$

  Mrv0541 04051115152D          

 12 12  0  0  0  0            999 V2000
    0.4667   -1.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -1.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478    0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    0.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    1.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478    1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    1.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    0.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478    2.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
6.0087739243075

><pIC50 value against TTDR00212>
5.09636748391576

$$$$

  SciTegic01161211242D

 15 15  0  0  0  0            999 V2000
   -2.0880  -24.9157    0.0000 C   0  0  2  0  0  0
   -2.8038  -24.4963    0.0000 O   0  0
   -3.5159  -24.9054    0.0000 C   0  0  1  0  0  0
   -3.5200  -25.7305    0.0000 C   0  0  2  0  0  0
   -2.8057  -26.1449    0.0000 C   0  0  1  0  0  0
   -2.0874  -25.7342    0.0000 C   0  0  1  0  0  0
   -1.3738  -26.1478    0.0000 O   0  0
   -4.2357  -26.1404    0.0000 O   0  0
   -2.8083  -26.9697    0.0000 O   0  0
   -4.2287  -24.4904    0.0000 C   0  0
   -4.2258  -23.6656    0.0000 O   0  0
   -1.3726  -24.5053    0.0000 S   0  0
   -0.6593  -24.9197    0.0000 N   0  0
   -0.9665  -23.7861    0.0000 O   0  0
   -1.7913  -23.7861    0.0000 O   0  0
  4  8  1  6
  1  6  1  0
  5  9  1  1
  2  3  1  0
  3 10  1  1
  3  4  1  0
 10 11  1  0
  4  5  1  0
  1 12  1  1
  5  6  1  0
 12 13  1  0
  1  2  1  0
 12 14  2  0
  6  7  1  6
 12 15  2  0
M  END

><pIC50 value against TTDS00306>
5.30891850787703

><pIC50 value against TTDR00212>
5.32882715728492

$$$$

  CDK    12/20/10,14:28

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

><pIC50 value against TTDS00306>
8.05060999335509

><pIC50 value against TTDR00212>
8.32790214206428

$$$$

  SciTegic12111210002D

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

><pIC50 value against TTDS00306>
9.74472749489669

><pIC50 value against TTDR00212>
8.45593195564972

$$$$

          11280715472D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    2.9542    1.5708    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2500   -2.1417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9625    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292    1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792    1.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5375   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9625   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542    2.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2500    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12 15  2  0     0  0
 13  2  1  0     0  0
 14 10  2  0     0  0
 15 11  1  0     0  0
 12 14  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.19382002601611

><pIC50 value against TTDR00212>
7.48148606012211

$$$$

          11280715462D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    3.7042   -3.7542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8542   -8.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667   -9.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -9.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667   -8.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -8.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -9.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5750   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5750   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -8.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4167   -8.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542  -10.7917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2875   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  7  2  0     0  0
  4  6  2  0     0  0
  5  2  2  0     0  0
  6 15  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 13  1  0     0  0
 12  1  1  0     0  0
 13 20  1  0     0  0
 14  5  1  0     0  0
 15 25  1  0     0  0
 16 11  2  0     0  0
 17  8  1  0     0  0
 18  8  2  0     0  0
 19  7  1  0     0  0
 20 14  1  0     0  0
 21 11  1  0     0  0
 22 18  1  0     0  0
 23 17  2  0     0  0
 24 22  2  0     0  0
 25 26  1  0     0  0
 26 24  1  0     0  0
 24 23  1  0     0  0
  3  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.55284196865778

><pIC50 value against TTDR00212>
8.45593195564972

$$$$

  SciTegic01161211242D

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

><pIC50 value against TTDS00306>
5.36151074304536

><pIC50 value against TTDR00212>
5.3269790928711

$$$$

  SciTegic01161211252D

 38 39  0  0  0  0            999 V2000
   -0.0973  -17.7459    0.0000 C   0  0
   -0.0984  -16.9185    0.0000 C   0  0
    0.6164  -16.5056    0.0000 C   0  0
    1.3328  -16.9190    0.0000 C   0  0
    1.3300  -17.7495    0.0000 C   0  0
    0.6146  -18.1586    0.0000 C   0  0
   -0.8118  -18.1582    0.0000 C   0  0
    2.0480  -16.5076    0.0000 S   0  0
    2.7618  -16.9212    0.0000 N   0  0
    1.6292  -15.7958    0.0000 O   0  0
    2.4542  -15.7958    0.0000 O   0  0
   -1.5262  -17.7455    0.0000 C   0  0
   -2.2408  -18.1579    0.0000 N   0  0
   -2.9533  -17.7421    0.0000 S   0  0
   -3.6676  -18.1548    0.0000 C   0  0  2  0  0  0
   -4.3836  -17.7353    0.0000 O   0  0
   -5.0959  -18.1445    0.0000 C   0  0  1  0  0  0
   -5.0999  -18.9698    0.0000 C   0  0  1  0  0  0
   -4.3855  -19.3844    0.0000 C   0  0  1  0  0  0
   -3.6671  -18.9735    0.0000 C   0  0  1  0  0  0
   -2.9533  -19.3873    0.0000 O   0  0
   -5.8159  -19.3798    0.0000 O   0  0
   -4.3881  -20.2094    0.0000 O   0  0
   -5.8089  -17.7295    0.0000 C   0  0
   -6.5295  -18.9648    0.0000 C   0  0
   -7.2469  -19.3747    0.0000 C   0  0
   -6.5324  -18.1398    0.0000 O   0  0
   -5.1039  -20.6196    0.0000 C   0  0
   -5.1065  -21.4446    0.0000 C   0  0
   -5.8171  -20.2048    0.0000 O   0  0
   -2.9547  -20.2123    0.0000 C   0  0
   -2.2410  -20.6260    0.0000 C   0  0
   -3.6699  -20.6235    0.0000 O   0  0
   -5.8060  -16.9045    0.0000 O   0  0
   -6.6375  -17.7250    0.0000 O   0  0
   -5.0900  -16.4945    0.0000 C   0  0
   -2.5458  -17.0250    0.0000 O   0  0
   -3.3708  -17.0250    0.0000 O   0  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 18 22  1  1
  8 11  2  0
 19 23  1  1
  5  6  2  0
 17 24  1  1
  7 12  1  0
 22 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 25 27  2  0
  1  2  2  0
 23 28  1  0
 13 14  1  0
 28 29  1  0
  1  7  1  0
 28 30  2  0
 15 14  1  1
 21 31  1  0
 15 16  1  0
 31 32  1  0
  3  4  2  0
 31 33  2  0
  4  8  1  0
 24 34  1  0
 24 35  2  0
  8  9  1  0
 34 36  1  0
  4  5  1  0
 14 37  2  0
 15 20  1  0
 14 38  2  0
M  END

><pIC50 value against TTDS00306>
7.20273245916928

><pIC50 value against TTDR00212>
8.01322826573375

$$$$

  SciTegic12111209592D

 22 23  0  0  0  0            999 V2000
   -3.5875    0.2000    0.0000 C   0  0
   -3.5875    0.9583    0.0000 C   0  0
   -2.9375   -0.1750    0.0000 C   0  0
   -2.9375    1.3375    0.0000 C   0  0
   -2.2833    0.2000    0.0000 C   0  0
   -0.3083   -0.1667    0.0000 N   0  0
    3.6250   -0.9167    0.0000 C   0  0
    2.3167   -0.1542    0.0000 C   0  0
   -4.2500   -0.1792    0.0000 O   0  0
   -2.2833    0.9583    0.0000 C   0  0
   -4.2500    1.3458    0.0000 O   0  0
    1.6625    0.2208    0.0000 C   0  0
    2.9750   -1.2917    0.0000 C   0  0
    3.6250   -0.1542    0.0000 C   0  0
    2.3167   -0.9167    0.0000 C   0  0
    2.9750    0.2208    0.0000 C   0  0
   -0.9708    0.2083    0.0000 C   0  0
    1.0042   -0.1542    0.0000 C   0  0
    4.2875   -1.2917    0.0000 O   0  0
    0.3500    0.2208    0.0000 C   0  0
   -1.6208   -0.1750    0.0000 C   0  0
    0.3417    0.9833    0.0000 C   0  0
  2  1  2  0
  3  1  1  0
  4  2  1  0
  5  3  2  0
  6 17  1  0
  7 14  1  0
  8 12  1  0
  9  1  1  0
 10  5  1  0
 11  2  1  0
 12 18  1  0
 13 15  1  0
 14 16  2  0
 15  8  2  0
 16  8  1  0
 17 21  1  0
 18 20  1  0
 19  7  1  0
 20  6  1  0
 21  5  1  0
 22 20  1  0
  4 10  2  0
 13  7  2  0
M  END

><pIC50 value against TTDS00306>
6.31875876262441

><pIC50 value against TTDR00212>
5.36151074304536

$$$$

  CDK    9/16/09,10:6

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

><pIC50 value against TTDS00306>
8.27572413039921

><pIC50 value against TTDR00212>
8.02227639471115

$$$$

          11280715122D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    4.1917   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    0.0708    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8542   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8917   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -1.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1417    0.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4250   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8000   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4250   -1.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208    0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7042    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1500    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  2  0     0  0
  8  7  1  0     0  0
  9  4  2  0     0  0
 10  4  2  0     0  0
 11 16  1  0     0  0
 12  4  1  0     0  0
 13  8  2  0     0  0
 14 11  2  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  6  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
  3  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.34678748622466

><pIC50 value against TTDR00212>
6.34678748622466

$$$$

  SciTegic12131016252D

 23 24  0  0  0  0            999 V2000
   -0.1907   -6.8779    0.0000 C   0  0
   -0.1907   -7.7029    0.0000 N   0  0
    0.5219   -8.1134    0.0000 C   0  0
    1.2345   -7.7029    0.0000 C   0  0
    1.2345   -6.8779    0.0000 C   0  0
    0.5219   -6.4633    0.0000 C   0  0
    1.9507   -6.4696    0.0000 O   0  0
    1.9489   -8.1186    0.0000 S   0  0
    2.6646   -7.7049    0.0000 N   0  0
    1.5298   -8.8306    0.0000 O   0  0
    2.3549   -8.8306    0.0000 O   0  0
   -0.9051   -8.1186    0.0000 C   0  0
   -1.6167   -7.7049    0.0000 C   0  0
   -1.6179   -6.8800    0.0000 O   0  0
   -2.3311   -8.1205    0.0000 C   0  0
   -3.0462   -7.7102    0.0000 C   0  0
   -3.7602   -8.1251    0.0000 C   0  0
   -3.7594   -8.9511    0.0000 C   0  0
   -3.0388   -9.3603    0.0000 C   0  0
   -2.3278   -8.9472    0.0000 C   0  0
   -4.4733   -9.3635    0.0000 N   0  3
   -4.4735  -10.1930    0.0000 O   0  0
   -5.1919   -8.9596    0.0000 O   0  5
  4  5  1  0
  2 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  2  0
  5  7  2  0
 13 15  1  0
  1  2  1  0
 15 16  2  0
  4  8  1  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8 10  2  0
 18 21  1  0
  3  4  2  0
  8 11  2  0
 21 22  2  0
 21 23  1  0
M  CHG  2  21   1  23  -1
M  END

><pIC50 value against TTDS00306>
6.97469413473523

><pIC50 value against TTDR00212>
7.49757288001557

$$$$

  Mrv0541 04051115152D          

 23 25  0  0  0  0            999 V2000
   -1.6787   -0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337   -1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -2.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718   -0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   -0.0601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257   -0.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -0.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    0.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678    1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    1.4323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    1.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    0.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643    0.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8 17  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
8.14266750356873

><pIC50 value against TTDR00212>
6.95860731484177

$$$$

  SciTegic01161211242D

 26 26  0  0  0  0            999 V2000
    2.5988   -1.5004    0.0000 S   0  0
   -6.4990    0.7409    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    3.6384   -0.9011    0.0000 O   0  0
    2.5984   -2.7004    0.0000 O   0  0
  -13.0003    1.4796    0.0000 N   0  0
   -6.4969   -0.4591    0.0000 S   0  0
    3.6377   -2.1009    0.0000 N   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -5.2003    1.4932    0.0000 N   0  0
  -15.5984    2.9796    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -9.0990    0.7364    0.0000 N   0  0
  -10.4003    1.4841    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
    6.3990    0.3642    0.0000 Cl  0  0
   -3.8990    0.7455    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -14.2993    0.7296    0.0000 C   0  0
  -13.0004    2.9796    0.0000 C   0  0
  -14.2994    3.7296    0.0000 C   0  0
  -15.5984    1.4796    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  2  0
  3 12  2  0
  3 13  1  0
  9 14  1  0
 14 15  1  0
 12 16  1  0
 13 17  2  0
 16 18  2  0
 17 18  1  0
 10 20  1  0
  6 21  1  0
 15 21  1  0
  6 22  1  0
  6 23  1  0
 11 24  1  0
 23 24  1  0
 11 25  1  0
 22 25  1  0
 18 26  1  0
 20 26  1  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR00212>
8.76955107862173

$$$$

  SciTegic11161111432D

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

><pIC50 value against TTDS00306>
6.31336373073771

><pIC50 value against TTDR00212>
7.09151498112135

$$$$

          11280715452D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   -0.3208    3.0333    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3333   -1.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1000   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3667   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3917   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    3.0458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1458    3.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4042   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208    3.8583    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0208    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -3.1250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.7917   -3.1750    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.3125   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  5  2  0     0  0
  4  6  2  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 17  1  0     0  0
 12  1  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17 18  1  0     0  0
 18 20  2  0     0  0
 19 13  2  0     0  0
 20 14  1  0     0  0
 19 18  1  0     0  0
  7  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR00212>
7.25026368443094

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00306>
8.2839966563652

><pIC50 value against TTDR00212>
8.13667713987954

$$$$

          11280715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
8.11918640771921

><pIC50 value against TTDR00212>
8.05551732784983

$$$$

          11280715552D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
   -0.1540  -14.6725    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6695  -14.6895    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0945  -13.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6948  -13.2606    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1344  -13.2486    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5557  -13.9554    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1189  -12.5530    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5354  -11.8319    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8300  -12.9714    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4039  -12.1414    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8095  -17.5153    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0130  -17.5219    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2660  -18.3072    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4028  -18.7904    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0689  -18.3038    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4079  -19.6141    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1325  -20.0046    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1674  -20.8274    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8963  -21.2060    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5933  -20.7639    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5565  -19.9388    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8228  -19.5557    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2524  -19.4956    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3249  -21.1453    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9318  -22.0303    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4715  -21.2705    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5015  -16.8570    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1701  -16.1021    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5749  -15.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3999  -15.3745    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9841  -19.8767    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 17 16  1  1     0  0
 17 18  1  0     0  0
  7  9  2  0     0  0
  4  5  1  0     0  0
  7 10  2  0     0  0
  2  3  1  0     0  0
 17 22  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 11 12  1  0     0  0
 21 23  1  6     0  0
  5  6  2  0     0  0
 20 24  1  6     0  0
  6  1  1  0     0  0
 19 25  1  1     0  0
  1  2  2  0     0  0
 18 26  1  6     0  0
  4  7  1  0     0  0
 12 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 29  1  1  0     0  0
 14 15  1  0     0  0
 29 30  2  0     0  0
 15 11  2  0     0  0
 23 31  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.06550154875643

><pIC50 value against TTDR00212>
8.13667713987954

$$$$

  CDK    9/16/09,10:1

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

><pIC50 value against TTDS00306>
9.04575749056067

><pIC50 value against TTDR00212>
7.55284196865778

$$$$

  SciTegic01161211262D

 38 40  0  0  0  0            999 V2000
   15.4964   -3.4453    0.0000 C   0  0
   15.4952   -4.2726    0.0000 C   0  0
   16.2099   -4.6853    0.0000 C   0  0
   16.9263   -4.2721    0.0000 C   0  0
   16.9234   -3.4417    0.0000 C   0  0
   16.2081   -3.0326    0.0000 C   0  0
   14.7819   -3.0331    0.0000 C   0  0
   14.0676   -3.4456    0.0000 N   0  0
   17.6413   -4.6834    0.0000 S   0  0
   18.3550   -4.2698    0.0000 N   0  0
   17.2225   -5.3950    0.0000 O   0  0
   18.0474   -5.3950    0.0000 O   0  0
   13.3532   -3.0334    0.0000 S   0  0
   12.6389   -3.4460    0.0000 C   0  0  2  0  0  0
   11.9230   -3.0266    0.0000 O   0  0
   11.2109   -3.4357    0.0000 C   0  0  1  0  0  0
   11.2068   -4.2609    0.0000 C   0  0  2  0  0  0
   11.9211   -4.6753    0.0000 C   0  0  1  0  0  0
   12.6395   -4.2646    0.0000 C   0  0  1  0  0  0
   13.3531   -4.6782    0.0000 O   0  0
   10.4910   -4.6708    0.0000 O   0  0
   11.9185   -5.5002    0.0000 O   0  0
   10.4979   -3.0207    0.0000 C   0  0
   10.5009   -2.1958    0.0000 O   0  0
    9.7764   -4.2590    0.0000 C   0  0  1  0  0  0
    9.7834   -3.4293    0.0000 O   0  0
    9.0739   -3.0157    0.0000 C   0  0  1  0  0  0
    8.3563   -3.4232    0.0000 C   0  0  2  0  0  0
    8.3528   -4.2491    0.0000 C   0  0  1  0  0  0
    9.0669   -4.6673    0.0000 C   0  0  1  0  0  0
    9.0638   -5.4922    0.0000 O   0  0
    7.6443   -3.0069    0.0000 O   0  0
    7.6363   -4.6578    0.0000 O   0  0
    9.0785   -2.1908    0.0000 C   0  0
    9.7969   -1.7764    0.0000 O   0  0
   10.4860   -3.8412    0.0000 H   0  0
   13.7605   -2.3164    0.0000 O   0  0
   12.9357   -2.3164    0.0000 O   0  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  6
  9 10  1  0
 17 21  1  6
  2  3  1  0
 18 22  1  1
  9 11  2  0
 16 23  1  1
  5  6  2  0
 23 24  1  0
  9 12  2  0
 25 21  1  0
 25 26  1  0
  6  1  1  0
  8 13  1  0
  1  2  2  0
 14 13  1  1
 14 15  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  6
  3  4  2  0
 28 32  1  6
  7  8  1  0
 29 33  1  1
 27 34  1  1
  4  9  1  0
 34 35  1  0
 14 19  1  0
 25 36  1  1
 15 16  1  0
 13 37  2  0
 16 17  1  0
 13 38  2  0
M  END

><pIC50 value against TTDS00306>
8.31875876262441

><pIC50 value against TTDR00212>
8.08618614761628

$$$$

          11280715422D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    0.2500    1.6625    0.0000 S   0  0  3  0  0  0           0  0  0
    0.2417   -4.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -5.3667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4708   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -7.0167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5750    1.6708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0750    1.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4750   -2.8875    0.0000 S   0  0  0  0  0  0           0  0  0
    0.2542    2.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -2.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9542    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3 14  1  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 18  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  4  1  0     0  0
 14 22  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 20  1  0     0  0
 22 24  1  0     0  0
 23  7  1  0     0  0
 24 21  1  0     0  0
 21 19  2  0     0  0
  7 17  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.31875876262441

><pIC50 value against TTDR00212>
7.92081875395237

$$$$

  SciTegic01161211212D

 18 18  0  0  0  0            999 V2000
   -0.6973  -24.2416    0.0000 C   0  0
   -0.6984  -25.0690    0.0000 C   0  0
    0.0164  -25.4819    0.0000 C   0  0
    0.7328  -25.0685    0.0000 C   0  0
    0.7300  -24.2380    0.0000 C   0  0
    0.0146  -23.8289    0.0000 C   0  0
   -1.4132  -25.4809    0.0000 C   0  0
   -2.1274  -25.0679    0.0000 N   0  0
   -2.8422  -25.4798    0.0000 C   0  0
   -3.5563  -25.0667    0.0000 C   0  0  2  0  0  0
   -2.8428  -26.3048    0.0000 O   0  0
   -4.2711  -25.4787    0.0000 N   0  0
   -4.9852  -25.0656    0.0000 C   0  0
   -5.7000  -25.4775    0.0000 C   0  0
   -4.9846  -24.2406    0.0000 O   0  0
   -3.5557  -24.2417    0.0000 C   0  0
   -2.8409  -23.8298    0.0000 O   0  0
   -2.8402  -23.0048    0.0000 C   0  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
  9 11  2  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  2  7  1  0
 13 15  2  0
  3  4  2  0
 10 16  1  6
  7  8  1  0
 16 17  1  0
 17 18  1  0
M  END

><pIC50 value against TTDS00306>
6.48017200622428

><pIC50 value against TTDR00212>
5.43027505077384

$$$$

          11280715122D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    4.2542   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -0.6792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6125   -0.3667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9167   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1292   -1.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -0.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6375   -1.2667    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2333   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2375   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9458   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 17  1  0     0  0
 13  8  2  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16  8  1  0     0  0
 17 19  1  0     0  0
 18 15  1  0     0  0
 19 23  1  0     0  0
 20 16  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.04095860767891

><pIC50 value against TTDR00212>
6.04095860767891

$$$$

  CDK    9/16/09,9:58

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.2412    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -0.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713   -0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682    0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    1.5073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    2.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    1.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221    1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -1.7940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -2.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588   -3.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -3.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857   -2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -1.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -4.2670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -1.7890    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 14 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 16 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.97469413473523

><pIC50 value against TTDR00212>
9.45593195564972

$$$$

  CDK    6/4/10,11:41

 19 20  0  0  0  0  0  0  0  0999 V2000
   -4.0306    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0318   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3212    1.4420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    2.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    1.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462    1.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -1.8610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -2.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -3.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7473   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7479   -4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -4.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -4.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321   -5.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  7  9  2  0  0  0  0 
 16 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.1771783546969

><pIC50 value against TTDR00212>
8.30102999566398

$$$$

  SciTegic01161211252D

 39 41  0  0  0  0            999 V2000
   17.5465   -2.7300    0.0000 C   0  0
   17.5453   -1.9026    0.0000 C   0  0
   18.2601   -1.4897    0.0000 C   0  0
   18.9766   -1.9031    0.0000 C   0  0
   18.9737   -2.7336    0.0000 C   0  0
   18.2583   -3.1428    0.0000 C   0  0
   16.8319   -3.1423    0.0000 C   0  0
   19.6917   -1.4917    0.0000 S   0  0
   20.4055   -1.9053    0.0000 N   0  0
   19.2729   -0.7799    0.0000 O   0  0
   20.0979   -0.7799    0.0000 O   0  0
   16.1175   -2.7296    0.0000 C   0  0
   15.4030   -3.1420    0.0000 N   0  0
   14.6884   -2.7296    0.0000 S   0  0
   13.9740   -3.1423    0.0000 C   0  0  2  0  0  0
   13.2580   -2.7228    0.0000 O   0  0
   12.5458   -3.1320    0.0000 C   0  0  1  0  0  0
   12.5417   -3.9573    0.0000 C   0  0  2  0  0  0
   13.2561   -4.3719    0.0000 C   0  0  1  0  0  0
   13.9746   -3.9610    0.0000 C   0  0  1  0  0  0
   14.6884   -4.3748    0.0000 O   0  0
   11.8258   -4.3673    0.0000 O   0  0
   13.2535   -5.1969    0.0000 O   0  0
   11.8328   -2.7170    0.0000 C   0  0
   11.8357   -1.8920    0.0000 O   0  0
   11.1111   -3.9554    0.0000 C   0  0  2  0  0  0
   11.1181   -3.1256    0.0000 O   0  0
   10.4085   -2.7119    0.0000 C   0  0  1  0  0  0
    9.6909   -3.1196    0.0000 C   0  0  1  0  0  0
    9.6874   -3.9455    0.0000 C   0  0  1  0  0  0
   10.4015   -4.3638    0.0000 C   0  0  1  0  0  0
   10.3984   -5.1888    0.0000 O   0  0
    8.9787   -2.7031    0.0000 O   0  0
    8.9708   -4.3543    0.0000 O   0  0
   10.4131   -1.8869    0.0000 C   0  0
   11.1317   -1.4726    0.0000 O   0  0
   11.8208   -3.5375    0.0000 H   0  0
   15.0958   -2.0125    0.0000 O   0  0
   14.2708   -2.0125    0.0000 O   0  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 18 22  1  6
  8 11  2  0
 19 23  1  1
  5  6  2  0
 17 24  1  1
  7 12  1  0
 24 25  1  0
  6  1  1  0
 26 22  1  0
 26 27  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 15 14  1  1
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 15 16  1  0
 31 32  1  6
  3  4  2  0
 29 33  1  1
  4  8  1  0
 30 34  1  1
 28 35  1  1
  8  9  1  0
 35 36  1  0
  4  5  1  0
 26 37  1  6
 15 20  1  0
 14 38  2  0
 16 17  1  0
 14 39  2  0
M  END

><pIC50 value against TTDS00306>
8.33724216831843

><pIC50 value against TTDR00212>
8.04095860767891

$$$$

  SciTegic01161211242D

 27 27  0  0  0  0            999 V2000
    6.8074  -25.4465    0.0000 C   0  0  2  0  0  0
    6.0914  -25.0270    0.0000 O   0  0
    5.3791  -25.4362    0.0000 C   0  0  1  0  0  0
    5.3751  -26.2615    0.0000 C   0  0  2  0  0  0
    6.0895  -26.6760    0.0000 C   0  0  1  0  0  0
    6.8079  -26.2652    0.0000 C   0  0  1  0  0  0
    7.5217  -26.6789    0.0000 O   0  0
    4.6591  -26.6715    0.0000 O   0  0
    6.0869  -27.5010    0.0000 O   0  0
    4.6661  -25.0211    0.0000 C   0  0
    4.6690  -24.1961    0.0000 O   0  0
    3.9560  -23.7811    0.0000 C   0  0
    3.9590  -22.9561    0.0000 C   0  0
    3.2401  -24.1911    0.0000 O   0  0
    3.9461  -26.2564    0.0000 C   0  0
    3.2302  -26.6664    0.0000 C   0  0
    3.9490  -25.4315    0.0000 O   0  0
    5.3711  -27.9113    0.0000 C   0  0
    5.3685  -28.7363    0.0000 C   0  0
    4.6579  -27.4965    0.0000 O   0  0
    7.5203  -27.5039    0.0000 C   0  0
    8.2340  -27.9177    0.0000 C   0  0
    6.8051  -27.9152    0.0000 O   0  0
    7.5230  -25.0360    0.0000 S   0  0
    8.2363  -25.4505    0.0000 N   0  0
    7.9292  -24.3167    0.0000 O   0  0
    7.1042  -24.3167    0.0000 O   0  0
  1  2  1  0
 12 14  2  0
  6  7  1  6
  8 15  1  0
 15 16  1  0
  4  8  1  6
 15 17  2  0
  1  6  1  0
  9 18  1  0
  5  9  1  1
 18 19  1  0
  2  3  1  0
 18 20  2  0
  3 10  1  1
  7 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 21 23  2  0
  4  5  1  0
  1 24  1  1
 11 12  1  0
 24 25  1  0
  5  6  1  0
 24 26  2  0
 12 13  1  0
 24 27  2  0
M  END

><pIC50 value against TTDS00306>
5.34678748622466

><pIC50 value against TTDR00212>
5.33161408331

$$$$

  SciTegic11161111432D

 28 28  0  0  0  0            999 V2000
    8.8792    2.6958    0.0000 O   0  0
    8.4708    1.9792    0.0000 S   0  0
    9.2957    1.9839    0.0000 O   0  0
    2.0417   -1.7333    0.0000 N   0  0
    2.7561   -1.3208    0.0000 C   0  0  2  0  0  0
    3.4706   -1.7333    0.0000 C   0  0
    4.1851   -1.3208    0.0000 O   0  0
    3.4706   -2.5583    0.0000 O   0  0
    2.7561   -0.4958    0.0000 C   0  0
    3.4706   -0.0833    0.0000 C   0  0
    3.4706    0.7417    0.0000 C   0  0
    4.1851    1.1542    0.0000 C   0  0
    4.1851    1.9792    0.0000 N   0  0
    4.8995    2.3917    0.0000 C   0  0
    4.8995    3.2167    0.0000 S   0  0
    5.6140    1.9792    0.0000 N   0  0
    6.3285    2.3917    0.0000 C   0  0
    2.7561   -2.9708    0.0000 B   0  0
    2.7561   -3.7958    0.0000 C   0  0
    2.0417   -2.5583    0.0000 C   0  0
    1.3272   -2.9708    0.0000 C   0  0
    2.0417   -4.2083    0.0000 C   0  0
    7.0428    1.9768    0.0000 C   0  0
    7.7568    2.3886    0.0000 C   0  0
    7.7573    3.2145    0.0000 C   0  0
    7.0378    3.6268    0.0000 C   0  0
    6.3267    3.2127    0.0000 C   0  0
    8.4707    1.1508    0.0000 N   0  0
 14 15  2  0
  4  5  1  0
 14 16  1  0
  5  9  1  1
 16 17  1  0
  3  2  2  0
  8 18  1  0
  9 10  1  0
 18 19  1  0
  5  6  1  0
 18 20  1  0
 10 11  1  0
 20 21  1  0
 19 22  1  0
 11 12  1  0
 17 23  2  0
  6  7  2  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
  2  1  2  0
 25 26  1  0
 13 14  1  0
 26 27  2  0
 27 17  1  0
 24  2  1  0
  6  8  1  0
  2 28  1  0
M  END

><pIC50 value against TTDS00306>
7.05551732784983

><pIC50 value against TTDR00212>
8.14874165128093

$$$$

  SciTegic01161211223D

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

><pIC50 value against TTDS00306>
5.49620931694282

><pIC50 value against TTDR00212>
5.04527520902094

$$$$

          11280715542D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
   16.0331  -25.7569    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7495  -25.3435    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7466  -24.5130    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0313  -24.1039    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4596  -24.0978    0.0000 S   0  0  0  0  0  0           0  0  0
   17.4646  -25.7549    0.0000 S   0  0  3  0  0  0           0  0  0
   17.0458  -26.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   18.1963  -26.1360    0.0000 N   0  0  0  0  0  0           0  0  0
   17.8839  -25.0444    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3146  -25.3428    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3125  -24.5249    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6008  -24.1139    0.0000 Cl  0  0  0  0  0  0           0  0  0
   14.6009  -25.7565    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8857  -25.3453    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6023  -26.5815    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1719  -25.7590    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4568  -25.3477    0.0000 C   0  0  0  0  0  0           0  0  0
  6  8  1  0     0  0
  3  4  2  0     0  0
  6  9  2  0     0  0
  4 11  1  0     0  0
  1  2  2  0     0  0
  3  5  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 10  1  1  0     0  0
 10 13  1  0     0  0
  2  6  1  0     0  0
 13 14  1  0     0  0
  2  3  1  0     0  0
 13 15  2  0     0  0
  6  7  2  0     0  0
 14 16  1  0     0  0
 16 17  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.73282827159699

><pIC50 value against TTDR00212>
7.27572413039921

$$$$

  CDK    9/16/09,9:48

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.9053    2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754    1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783    2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653    2.5686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    2.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    2.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    0.9106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413    0.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125    0.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282    1.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  5  1  0  0  0  0 
  8 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 11 14  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.60906489289662

><pIC50 value against TTDR00212>
7.30980391997149

$$$$

          11280714532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
6.97061622231479

><pIC50 value against TTDR00212>
6.97061622231479

$$$$

          11280715462D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR00212>
8.53760200210104

$$$$

  SciTegic          2D

 24 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    2.5984   -2.7004    0.0000 N   0  0
    3.6384   -0.9011    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    1.2990    0.7500    0.0000 C   0  0
    3.6377   -2.1009    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 N   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.8010    1.4796    0.0000 N   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1862   -2.7091    0.0000 Cl  0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -9.0971    0.7229    0.0000 C   0  0
  -10.4010    1.4661    0.0000 C   0  0
  -12.7396    1.3036    0.0000 C   0  0
  -11.6971    0.7093    0.0000 O   0  0
  -10.4072    2.6661    0.0000 O   0  0
  1  5  2  0
  1 10  1  0
  1  4  1  0
  2  4  1  0
  3  4  2  0
  6  4  2  0
  5  7  1  0
  7  8  2  0
  8 11  1  0
  8  9  1  0
  9 10  2  0
 12 11  1  0
 12 13  2  0
 12 19  1  0
 14 13  1  0
 14 15  1  0
 14 16  2  0
 20 15  1  0
 17 16  1  0
 17 18  1  0
 17 19  2  0
 20 21  1  0
 21 24  2  0
 21 23  1  0
 22 23  1  0
M  END

><pIC50 value against TTDS00306>
7.38721614328026

><pIC50 value against TTDR00212>
8.17392519729917

$$$$

          11280714532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
6.58838029403677

><pIC50 value against TTDR00212>
6.58838029403677

$$$$

          11280715212D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    2.4292   -3.5917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1375    0.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125    0.1208    0.0000 S   0  0  0  0  0  0           0  0  0
    2.4167    2.1833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5 15  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10 16  1  0     0  0
 11  5  1  0     0  0
 12  8  2  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15 10  1  0     0  0
 16 14  1  0     0  0
 14 12  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.11350927482752

><pIC50 value against TTDR00212>
6.11350927482752

$$$$

          11280714532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR00212>
8.4089353929735

$$$$

  SciTegic12131016252D

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

><pIC50 value against TTDS00306>
7.11350927482752

><pIC50 value against TTDR00212>
7.53910215724345

$$$$

  SciTegic01311317052D

 29 30  0  0  0  0            999 V2000
    1.9090   -5.2288    0.0000 C   0  0
    1.4857   -5.9426    0.0000 C   0  0
    1.4981   -4.5109    0.0000 C   0  0
    2.6186   -5.6397    0.0000 N   0  0
    4.7475    0.5229    0.0000 S   0  0
    0.6723   -4.5109    0.0000 C   0  0
    0.6723   -5.9384    0.0000 C   0  0
    0.2532   -5.2288    0.0000 C   0  0
    3.3282   -5.2330    0.0000 N   0  0
    3.3282   -4.4071    0.0000 C   0  0
    4.7475   -0.2988    0.0000 C   0  0
    3.9258    0.5229    0.0000 O   0  0
    5.5691    0.5229    0.0000 O   0  0
    2.6144   -3.9880    0.0000 S   0  0
    4.7475    1.3446    0.0000 N   0  0
    3.0252   -6.3493    0.0000 N   0  0
    1.8965   -6.6523    0.0000 F   0  0
    1.9214   -3.8096    0.0000 F   0  0
    0.2532   -3.7889    0.0000 F   0  0
    0.2532   -6.6481    0.0000 F   0  0
   -0.5727   -5.2288    0.0000 F   0  0
    4.0378   -3.9880    0.0000 N   0  0
    5.4654   -0.7096    0.0000 C   0  0
    4.0378   -0.7096    0.0000 C   0  0
    5.4654   -1.5355    0.0000 C   0  0
    4.0378   -1.5355    0.0000 C   0  0
    4.7475   -1.9463    0.0000 C   0  0
    4.0378   -3.1746    0.0000 C   0  0
    4.7475   -2.7680    0.0000 C   0  0
  2  1  2  0
  3  1  1  0
  4  1  1  0
  5 11  1  0
  6  3  2  0
  7  2  1  0
  8  6  1  0
  9  4  1  0
 10  9  1  0
 11 24  1  0
 12  5  2  0
 13  5  2  0
 14 10  2  0
 15  5  1  0
 16  4  1  0
 17  2  1  0
 18  3  1  0
 19  6  1  0
 20  7  1  0
 21  8  1  0
 22 10  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
 27 29  1  0
 28 22  1  0
 29 28  1  0
  7  8  2  0
 23 11  2  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR00212>
8.63827216398241

$$$$

  CDK    9/16/09,10:1

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.2753  -26.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440  -26.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408  -25.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773  -24.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882  -26.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914  -25.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766  -25.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713  -26.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258  -25.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498  -25.9230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932  -25.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173  -25.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123  -24.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8616  -24.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823  -24.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0670  -25.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6250  -26.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981  -25.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588  -26.6514    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652  -27.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721  -25.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520  -27.3691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 12  1  0  0  0  0 
  5  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9  8  1  0  0  0  0 
 12 18  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  5  1  0  0  0  0 
  2 19  1  0  0  0  0 
  3  4  2  0  0  0  0 
 19 20  1  0  0  0  0 
  4  6  1  0  0  0  0 
 19 21  2  0  0  0  0 
  9 10  1  0  0  0  0 
 19 22  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.92811799269387

><pIC50 value against TTDR00212>
8.04095860767891

$$$$

  Mrv0541 04051115152D          

 10 10  0  0  0  0            999 V2000
   -0.9110    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -0.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    1.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324   -0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324   -0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    1.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.14874165128093

><pIC50 value against TTDR00212>
5.05551732784983

$$$$

          11280715432D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    1.7750   -3.7417    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3417   -8.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6000   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3708   -8.2875    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7750   -2.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417   -9.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0542   -8.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4917   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667  -11.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4917   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -9.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542  -10.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -7.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667  -12.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875  -10.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9 17  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12 18  1  0     0  0
 13 10  1  0     0  0
 14 11  2  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 19 15  1  0     0  0
 20 12  1  0     0  0
 21 12  1  0     0  0
 15 13  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR00212>
8.67778070526608

$$$$

  SciTegic01161211232D

 25 27  0  0  0  0            999 V2000
   11.5668    0.9869    0.0000 C   0  0
   11.5656    0.1601    0.0000 C   0  0
   12.2800   -0.2526    0.0000 C   0  0
   12.9961    0.1605    0.0000 C   0  0
   12.2782    1.3995    0.0000 C   0  0
   12.9985    0.9918    0.0000 C   0  0
   13.7077    1.4095    0.0000 C   0  0
   13.7029    2.2365    0.0000 C   0  0
   12.9827    2.6441    0.0000 C   0  0
   12.2672    2.2248    0.0000 O   0  0
   14.4247    1.0023    0.0000 O   0  0
   14.4140    2.6538    0.0000 C   0  0
   15.1310    2.2468    0.0000 N   0  0
   15.8421    2.6641    0.0000 C   0  0
   16.5591    2.2570    0.0000 C   0  0
   17.2701    2.6744    0.0000 C   0  0
   17.9870    2.2629    0.0000 C   0  0
   18.6976    2.6795    0.0000 C   0  0
   18.6921    3.5049    0.0000 C   0  0
   17.9700    3.9118    0.0000 C   0  0
   17.2625    3.4928    0.0000 C   0  0
   19.4026    3.9233    0.0000 S   0  0
   20.1202    3.5171    0.0000 N   0  0
   18.8139    4.5140    0.0000 O   0  0
   19.9841    4.5140    0.0000 O   0  0
  8 12  1  0
  2  3  2  0
 12 13  2  0
  1  2  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  4  6  2  0
 15 16  1  0
  5  1  2  0
 16 17  2  0
  5 10  1  0
 17 18  1  0
  6  7  1  0
 18 19  2  0
  7  8  1  0
 19 20  1  0
  8  9  2  0
 20 21  2  0
 21 16  1  0
  9 10  1  0
 19 22  1  0
  5  6  1  0
 22 23  1  0
  7 11  2  0
 22 24  2  0
 22 25  2  0
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR00212>
7.48148606012211

$$$$

  SciTegic01161211233D

 27 29  0  0  0  0            999 V2000
    1.4958  -18.7141    0.0000 C   0  0
    1.4936  -19.5391    0.0000 C   0  0
    2.2084  -19.9535    0.0000 C   0  0
    2.9253  -19.5429    0.0000 C   0  0
    2.9275  -18.7179    0.0000 C   0  0
    2.2128  -18.3035    0.0000 C   0  0
   -0.6553  -22.4222    0.0000 C   0  0
   -0.6574  -23.2472    0.0000 C   0  0
    0.0532  -23.6616    0.0000 C   0  0
    0.0575  -22.0116    0.0000 C   0  0
    0.7723  -22.4260    0.0000 C   0  0
    0.7701  -23.2510    0.0000 C   0  0
    1.4807  -23.6653    0.0000 O   0  0
    2.1977  -23.2547    0.0000 C   0  0
    2.1999  -22.4297    0.0000 C   0  0
    1.4851  -22.0153    0.0000 C   0  0
    2.9125  -23.6691    0.0000 O   0  0
    1.4873  -21.1903    0.0000 C   0  0
    0.7767  -20.7760    0.0000 C   0  0
    0.0597  -21.1866    0.0000 O   0  0
   -1.3733  -23.6572    0.0000 O   0  0
   -2.0864  -23.2422    0.0000 C   0  0
    3.6429  -18.3070    0.0000 S   0  0
    4.3520  -17.8863    0.0000 N   0  0
    4.0589  -19.0195    0.0000 O   0  0
    3.2274  -17.5943    0.0000 O   0  0
    0.7788  -19.9510    0.0000 N   0  0
  1  2  1  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  1  0
  2  3  2  0
  5 23  1  0
  3  4  1  0
 23 24  1  0
  4  5  2  0
 23 25  2  0
  5  6  1  0
 23 26  2  0
  6  1  2  0
 19 27  1  0
 27  2  1  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR00212>
7.20065945054642

$$$$

  SciTegic01161211252D

 14 14  0  0  0  0            999 V2000
   -0.6598  -19.4821    0.0000 C   0  0
   -0.6609  -20.3094    0.0000 N   0  0
    0.0539  -20.7222    0.0000 C   0  0
    0.7703  -20.3089    0.0000 C   0  0
    0.7675  -19.4785    0.0000 C   0  0
    0.0521  -19.0693    0.0000 C   0  0
    1.4803  -19.0633    0.0000 S   0  0
    1.4854  -20.7203    0.0000 S   0  0
    2.1992  -20.3066    0.0000 N   0  0
    1.0666  -21.4320    0.0000 O   0  0
    1.8916  -21.4320    0.0000 O   0  0
    1.4772  -18.2384    0.0000 C   0  0
    2.1901  -17.8232    0.0000 C   0  0
    2.9024  -17.4039    0.0000 C   0  0
  5  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  3  0
M  END

><pIC50 value against TTDS00306>
6.96657624451305

><pIC50 value against TTDR00212>
7.80687540164554

$$$$

  Mrv0541 04051115152D          

 26 28  0  0  0  0            999 V2000
    2.9307    0.3838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078   -0.6359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    3.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576   -2.7554    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052   -2.5729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -1.6031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628   -1.4205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153    0.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856   -0.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    1.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 24  1  1  0  0  0  0
 25  1  2  0  0  0  0
 26  1  2  0  0  0  0
  3  2  2  0  0  0  0
  2  7  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 23  8  1  0  0  0  0
  9 10  1  0  0  0  0
 17  9  2  0  0  0  0
 11 10  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR00212>
7.74472749489669

$$$$

  Mrv0541 04051115152D          

 16 16  0  0  0  0            999 V2000
    1.1066   -0.9601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211   -1.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191   -0.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941   -1.6745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    1.5149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    2.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    1.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    1.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223   -0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    0.6899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -0.9601    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  9  1  1  0  0  0  0
  9 14  2  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  2  0  0  0  0
 13 16  1  0  0  0  0
 12 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11  5  1  0  0  0  0
 12 15  1  0  0  0  0
  8  5  1  0  0  0  0
  7  5  2  0  0  0  0
  6  5  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR00212>
7.30102999566398

$$$$

  SciTegic12011113442D

 16 16  0  0  0  0            999 V2000
    0.4448  -17.3914    0.0000 O   0  0
    0.0374  -16.6805    0.0000 S   0  0
   -0.3746  -17.3887    0.0000 O   0  0
   -0.6729  -16.2701    0.0000 N   0  0
   -0.6729  -17.9216    0.0000 O   0  0
   -2.1037  -18.7474    0.0000 O   0  0
   -3.5305  -17.9217    0.0000 O   0  0
   -2.1038  -16.2701    0.0000 O   0  0
   -1.3842  -16.6810    0.0000 C   0  0  2  0  0  0
   -1.3842  -17.5067    0.0000 C   0  0  1  0  0  0
   -2.1038  -17.9217    0.0000 C   0  0  2  0  0  0
   -2.8151  -17.5068    0.0000 C   0  0  1  0  0  0
   -2.8151  -16.6811    0.0000 C   0  0  1  0  0  0
   -3.5305  -16.2702    0.0000 C   0  0
   -3.5325  -15.4470    0.0000 O   0  0
    0.7530  -16.2700    0.0000 N   0  0
  2  1  2  0
 13  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
  9  4  1  1
 10  5  1  6
 11  6  1  1
 12  7  1  6
  3  2  2  0
 14 15  1  0
  4  2  1  0
  2 16  1  0
M  END

><pIC50 value against TTDS00306>
5.32975414692588

><pIC50 value against TTDR00212>
5.70553377383841

$$$$

  Mrv0541 04051115152D          

 21 23  0  0  0  0            999 V2000
    2.6568   -0.2351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -0.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    0.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -0.6670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    0.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    1.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348   -1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    1.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -1.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -1.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    0.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 12 13  2  0  0  0  0
 15 12  1  0  0  0  0
 13 14  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.76955107862173

><pIC50 value against TTDR00212>
7.92081875395237

$$$$

  SciTegic01091216402D

 43 45  0  0  0  0            999 V2000
    8.4042  -16.5000    0.0000 O   0  0
    8.8208  -17.2167    0.0000 S   0  0
    9.2332  -16.4975    0.0000 O   0  0
   12.2625  -13.1542    0.0000 O   0  0
   12.9792  -13.5667    0.0000 S   0  0
   12.9781  -12.7398    0.0000 O   0  0
   11.7458  -15.7056    0.0000 C   0  0
   12.5690  -15.7068    0.0000 C   0  0
   12.9798  -14.9955    0.0000 C   0  0
   12.5685  -14.2827    0.0000 C   0  0
   11.7422  -14.2855    0.0000 C   0  0
   11.3351  -14.9973    0.0000 C   0  0
   11.3331  -16.4202    0.0000 N   0  0
   10.5082  -16.4156    0.0000 C   0  0
   10.2503  -17.1981    0.0000 C   0  0
   10.9149  -17.6871    0.0000 N   0  0
   11.5845  -17.2052    0.0000 N   0  0
    9.5419  -17.6209    0.0000 C   0  0
    8.1131  -17.6416    0.0000 C   0  0  2  0  0  0
    7.3901  -17.2348    0.0000 O   0  0
    6.6838  -17.6541    0.0000 C   0  0  1  0  0  0
    6.6915  -18.4794    0.0000 C   0  0  2  0  0  0
    7.4117  -18.8837    0.0000 C   0  0  1  0  0  0
    8.1243  -18.4626    0.0000 C   0  0  1  0  0  0
    7.4209  -19.7086    0.0000 O   0  0
    5.9649  -17.2492    0.0000 C   0  0
    8.8436  -18.8666    0.0000 O   0  0
    5.9815  -18.8995    0.0000 O   0  0
    8.8534  -19.6915    0.0000 C   0  0
    9.5727  -20.0955    0.0000 C   0  0
    8.1439  -20.1125    0.0000 O   0  0
    6.7111  -20.1290    0.0000 C   0  0
    6.7202  -20.9540    0.0000 C   0  0
    5.9920  -19.7245    0.0000 O   0  0
    5.2626  -18.4947    0.0000 C   0  0
    4.5526  -18.9149    0.0000 C   0  0
    5.2538  -17.6698    0.0000 O   0  0
    5.9561  -16.4243    0.0000 O   0  0
    5.2372  -16.0195    0.0000 C   0  0
    5.2283  -15.1945    0.0000 C   0  0
    4.5272  -16.4396    0.0000 O   0  0
   10.0266  -15.7458    0.0000 I   0  0
   13.8049  -13.5663    0.0000 N   0  0
 12  7  1  0
  6  5  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  7 13  1  0
 23 25  1  1
 13 14  1  0
 21 26  1  1
  7  8  2  0
 24 27  1  6
 22 28  1  6
  8  9  1  0
 27 29  1  0
  2  1  2  0
 29 30  1  0
 14 15  2  0
 29 31  2  0
 15 16  1  0
 25 32  1  0
 16 17  2  0
 32 33  1  0
 17 13  1  0
 32 34  2  0
  9 10  2  0
 28 35  1  0
 15 18  1  0
 35 36  1  0
 18  2  1  0
 35 37  2  0
  3  2  2  0
 26 38  1  0
 19  2  1  1
 38 39  1  0
 19 20  1  0
 39 40  1  0
 10 11  1  0
 39 41  2  0
  5  4  2  0
 14 42  1  0
 10  5  1  0
 11 12  2  0
  5 43  1  0
M  END

><pIC50 value against TTDS00306>
7.97469413473523

><pIC50 value against TTDR00212>
8.06550154875643

$$$$

  SciTegic12011114242D

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

><pIC50 value against TTDS00306>
6.82681373158773

><pIC50 value against TTDR00212>
8.00436480540245

$$$$

          11280714532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
7.97061622231479

><pIC50 value against TTDR00212>
8.49485002168009

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR00212>
8.14874165128093

$$$$

  SciTegic05161214222D

 61 63  0  0  0  0            999 V2000
    2.5706  -14.7219    0.0000 C   0  0
    2.5695  -15.5492    0.0000 C   0  0
    3.2843  -15.9621    0.0000 C   0  0
    4.0007  -15.5488    0.0000 C   0  0
    3.9978  -14.7182    0.0000 C   0  0
    3.2825  -14.3091    0.0000 C   0  0
    4.7158  -15.9601    0.0000 S   0  0
    5.4296  -15.5465    0.0000 N   0  0
    4.2970  -16.6719    0.0000 O   0  0
    5.1220  -16.6719    0.0000 O   0  0
    1.1413  -13.0722    0.0000 N   0  0
    0.4269  -13.4849    0.0000 C   0  0
   -0.2877  -13.0726    0.0000 N   0  0
    0.4271  -14.3099    0.0000 S   0  0
   -0.2879  -12.2476    0.0000 C   0  0  2  0  0  0
    1.8558  -13.4845    0.0000 N   0  0
    1.8560  -14.3095    0.0000 C   0  0
    1.1417  -14.7222    0.0000 O   0  0
    0.4288  -11.8286    0.0000 O   0  0
    0.4315  -11.0091    0.0000 C   0  0  1  0  0  0
   -0.2818  -10.5910    0.0000 C   0  0  2  0  0  0
   -1.0002  -11.0019    0.0000 C   0  0  1  0  0  0
   -1.0013  -11.8309    0.0000 C   0  0  1  0  0  0
   -1.7197  -12.2390    0.0000 O   0  0
   -1.7141  -10.5859    0.0000 O   0  0
   -0.2815   -9.7660    0.0000 O   0  0
    1.1454  -10.5962    0.0000 C   0  0
    1.8590  -11.0126    0.0000 O   0  0
   -2.4330  -11.8263    0.0000 C   0  0
   -3.1473  -12.2344    0.0000 O   0  0
   -2.4280  -11.0013    0.0000 C   0  0
   -1.7102   -9.7610    0.0000 C   0  0
    1.8546  -11.8376    0.0000 C   0  0
    2.5682  -12.2539    0.0000 C   0  0
    1.1407  -12.2462    0.0000 O   0  0
   -0.9923   -9.3519    0.0000 O   0  0
   -2.4240   -9.3492    0.0000 C   0  0
    0.4366   -9.3573    0.0000 C   0  0  2  0  0  0
    1.1447   -9.7724    0.0000 O   0  0
    1.8595   -9.3649    0.0000 C   0  0  1  0  0  0
    1.8663   -8.5436    0.0000 C   0  0  1  0  0  0
    1.1529   -8.1239    0.0000 C   0  0  1  0  0  0
    0.4328   -8.5339    0.0000 C   0  0  1  0  0  0
   -0.2816   -8.1188    0.0000 O   0  0
    1.1574   -7.2990    0.0000 O   0  0
    2.5825   -8.1349    0.0000 O   0  0
    2.5708   -9.7853    0.0000 C   0  0
    2.5658  -10.6103    0.0000 O   0  0
   -0.2793   -8.9448    0.0000 H   0  0
   -0.2792   -7.2938    0.0000 C   0  0
   -0.9925   -6.8792    0.0000 C   0  0
    0.4364   -6.8833    0.0000 O   0  0
    1.8741   -6.8904    0.0000 C   0  0
    1.8786   -6.0654    0.0000 O   0  0
    2.5863   -7.3068    0.0000 C   0  0
    3.2949   -8.5510    0.0000 C   0  0
    4.0114   -8.1421    0.0000 O   0  0
    3.2907   -9.3759    0.0000 C   0  0
    3.2778  -11.0271    0.0000 C   0  0
    3.2728  -11.8521    0.0000 O   0  0
    3.9947  -10.6189    0.0000 C   0  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  4  7  1  0
 15 13  1  1
 15 19  1  0
 15 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 22 25  1  1
 21 26  1  6
 20 27  1  1
 27 28  1  0
 24 29  1  0
 29 30  2  0
 29 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 33 35  2  0
 32 36  2  0
 32 37  1  0
 38 26  1  0
 38 39  1  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 42 45  1  1
 41 46  1  1
 40 47  1  1
 47 48  1  0
 38 49  1  6
  3  4  2  0
 44 50  1  0
 11 16  1  0
 50 51  1  0
  7  8  1  0
 50 52  2  0
 16 17  1  0
 45 53  1  0
 17  1  1  0
 53 54  2  0
 53 55  1  0
 17 18  2  0
 46 56  1  0
  7  9  2  0
 56 57  2  0
  4  5  1  0
 56 58  1  0
  7 10  2  0
 48 59  1  0
  2  3  1  0
 59 60  2  0
  5  6  2  0
 59 61  1  0
M  END

><pIC50 value against TTDS00306>
8.19382002601611

><pIC50 value against TTDR00212>
8.09151498112135

$$$$

  SciTegic01161211252D

 21 22  0  0  0  0            999 V2000
    8.1027  -14.9779    0.0000 C   0  0
    8.1015  -15.8060    0.0000 N   0  0
    8.8172  -16.2194    0.0000 C   0  0
    9.5343  -15.8056    0.0000 C   0  0
    9.5314  -14.9742    0.0000 C   0  0
    8.8154  -14.5647    0.0000 C   0  0
   10.2451  -14.5586    0.0000 S   0  0
   10.2501  -16.2174    0.0000 S   0  0
   10.9647  -15.8033    0.0000 N   0  0
    9.8309  -16.9299    0.0000 O   0  0
   10.6567  -16.9299    0.0000 O   0  0
   10.2419  -13.7327    0.0000 C   0  0
   10.9574  -13.3220    0.0000 C   0  0
   10.9547  -12.4969    0.0000 C   0  0
   10.2373  -12.0858    0.0000 N   0  0
    9.5213  -12.5058    0.0000 C   0  0
    9.5276  -13.3296    0.0000 C   0  0
   11.6728  -13.7345    0.0000 S   0  0
   12.3878  -13.3213    0.0000 N   0  0
   11.2533  -14.4440    0.0000 O   0  0
   12.0791  -14.4440    0.0000 O   0  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  4  8  1  0
 16 17  2  0
 17 12  1  0
 13 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 18 20  2  0
  8 10  2  0
 18 21  2  0
M  END

><pIC50 value against TTDS00306>
7.18708664335714

><pIC50 value against TTDR00212>
8.32790214206428

$$$$

          11280714532D 1   1.00000     0.00000     0

 42 43  0     0  0            999 V2000
   10.0792   -1.6292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.1542   -1.6292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6667   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3792   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7667   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4667   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5917   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3583   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9292   -2.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2917   -2.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4917   -2.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7417   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292   -3.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0542   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 28  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 17  1  0     0  0
 10 23  1  0     0  0
 11 26  1  0     0  0
 12 25  1  0     0  0
 13  1  1  0     0  0
 14  2  1  0     0  0
 15 24  1  0     0  0
 16 31  1  0     0  0
 17 33  1  0     0  0
 18 10  1  0     0  0
 19  9  2  0     0  0
 20 10  2  0     0  0
 21 12  2  0     0  0
 22 11  2  0     0  0
 23 16  1  0     0  0
 24  9  1  0     0  0
 25 15  1  0     0  0
 26 16  1  0     0  0
 27  4  2  0     0  0
 28 42  2  0     0  0
 29 40  1  0     0  0
 30  4  1  0     0  0
 31 32  1  0     0  0
 32 15  1  0     0  0
 33 35  1  0     0  0
 34 18  1  0     0  0
 35 41  1  0     0  0
 36 34  1  0     0  0
 37 12  1  0     0  0
 38 11  1  0     0  0
 39 27  1  0     0  0
 40 36  2  0     0  0
 41 30  2  0     0  0
 42 36  1  0     0  0
 35 39  2  0     0  0
  3 29  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.05060999335509

><pIC50 value against TTDR00212>
8.52287874528034

$$$$

  CDK    6/4/10,11:41

 26 26  0  0  0  0  0  0  0  0999 V2000
   14.7944   -7.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7932   -8.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5081   -8.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2245   -8.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2216   -7.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5063   -7.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5079   -9.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7933  -10.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7931  -11.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0777  -11.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0771  -12.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7920  -12.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5090  -12.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5060  -11.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9346   -7.3353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6458   -6.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3514   -8.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5174   -6.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7929  -13.5274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0789  -13.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3640  -13.5289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458  -13.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9512  -14.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7812  -12.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5078  -13.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833  -10.3000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
 12 13  1  0  0  0  0 
  6  1  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5 15  1  0  0  0  0 
  3  7  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7  8  2  0  0  0  0 
 15 18  2  0  0  0  0 
  3  4  2  0  0  0  0 
 12 19  1  0  0  0  0 
  8  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1  2  2  0  0  0  0 
 20 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  4  5  1  0  0  0  0 
 21 23  2  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  2  0  0  0  0 
 19 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
M  CHG  1  22  -1
M  CHG  1  26   1
M  END

><pIC50 value against TTDS00306>
6.96257350205938

><pIC50 value against TTDR00212>
8.13076828026902

$$$$

  SciTegic06011109532D

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

><pIC50 value against TTDS00306>
7.94692155651658

><pIC50 value against TTDR00212>
8.07572071393812

$$$$

  SciTegic          2D

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

><pIC50 value against TTDS00306>
7.55284196865778

><pIC50 value against TTDR00212>
7.50863830616573

$$$$

  SciTegic06011109532D

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

><pIC50 value against TTDS00306>
6.28988263488818

><pIC50 value against TTDR00212>
6.86012091359876

$$$$

  CDK    9/16/09,9:20

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

><pIC50 value against TTDS00306>
5.99139982823808

><pIC50 value against TTDR00212>
5.08460016478773

$$$$

  SciTegic01161211252D

 26 27  0  0  0  0            999 V2000
    0.2819    1.6458    0.0000 C   0  0
    0.2807    0.8184    0.0000 C   0  0
    0.9955    0.4056    0.0000 C   0  0
    1.7119    0.8189    0.0000 C   0  0
    1.7090    1.6494    0.0000 C   0  0
    0.9937    2.0584    0.0000 C   0  0
   -0.4327    2.0580    0.0000 C   0  0
   -1.1469    1.6454    0.0000 N   0  0
    2.4269    0.4076    0.0000 S   0  0
    3.1406    0.8211    0.0000 N   0  0
    2.0081   -0.3042    0.0000 O   0  0
    2.8331   -0.3042    0.0000 O   0  0
   -1.8614    2.0577    0.0000 S   0  0
   -2.5758    1.6451    0.0000 C   0  0  2  0  0  0
   -3.2917    2.0645    0.0000 O   0  0
   -4.0039    1.6554    0.0000 C   0  0  1  0  0  0
   -4.0080    0.8301    0.0000 C   0  0  2  0  0  0
   -3.2936    0.4156    0.0000 C   0  0  1  0  0  0
   -2.5752    0.8264    0.0000 C   0  0  1  0  0  0
   -1.8614    0.4127    0.0000 O   0  0
   -4.7238    0.4202    0.0000 O   0  0
   -3.2962   -0.4094    0.0000 O   0  0
   -4.7168    2.0703    0.0000 C   0  0
   -4.7139    2.8953    0.0000 O   0  0
   -1.4541    2.7748    0.0000 O   0  0
   -2.2790    2.7748    0.0000 O   0  0
  8 13  1  0
  1  2  2  0
 14 13  1  1
 14 15  1  0
  1  7  1  0
  3  4  2  0
  7  8  1  0
  4  9  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  6
  9 10  1  0
 17 21  1  6
  2  3  1  0
 18 22  1  1
  9 11  2  0
 16 23  1  1
  5  6  2  0
 23 24  1  0
  9 12  2  0
 13 25  2  0
  6  1  1  0
 13 26  2  0
M  END

><pIC50 value against TTDS00306>
8.04095860767891

><pIC50 value against TTDR00212>
8.08092190762393

$$$$

  SciTegic04151115542D

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

><pIC50 value against TTDS00306>
8.67778070526608

><pIC50 value against TTDR00212>
8.60205999132796

$$$$

          11280715482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR00212>
8.61978875828839

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDS00306>
7.1249387366083

><pIC50 value against TTDR00212>
7.35654732351381

$$$$

          11280715542D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    8.8236  -24.0287    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5641  -24.3867    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1413  -23.7935    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7569  -23.0630    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375  -23.2107    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1714  -22.3543    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9964  -22.3590    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4151  -21.6462    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2402  -21.6509    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0045  -20.9289    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6423  -22.3713    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4666  -22.3763    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8825  -21.6608    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4710  -20.9432    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6481  -20.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0955  -24.4155    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1079  -25.2629    0.0000 C   0  0  2  0  0  0           0  0  0
    8.8243  -25.6734    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3914  -25.6734    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3914  -26.4985    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6791  -25.2629    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9626  -25.6734    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6791  -24.4379    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3914  -24.0233    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7076  -21.6633    0.0000 S   0  0  3  0  0  0           0  0  0
   15.5311  -21.6631    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7064  -22.4883    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7103  -20.8382    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9674  -24.0287    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9659  -23.2078    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8271  -26.4943    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5394  -26.9024    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1176  -26.9072    0.0000 O   0  0  0  0  0  0           0  0  0
 16  1  1  1     0  0
  7  8  1  0     0  0
  3  4  1  0     0  0
  8  9  1  0     0  0
  4  5  2  0     0  0
  8 10  2  0     0  0
  5  1  1  0     0  0
  9 11  2  0     0  0
 16 17  1  0     0  0
 17 18  1  6     0  0
 17 19  1  0     0  0
 19 20  1  1     0  0
 19 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 16 24  1  0     0  0
 11 12  1  0     0  0
 13 25  1  0     0  0
  4  6  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  2  0     0  0
  2  3  2  0     0  0
 25 28  2  0     0  0
 13 14  1  0     0  0
 23 29  1  1     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 18 31  1  0     0  0
 15  9  1  0     0  0
 31 32  1  0     0  0
  1  2  1  0     0  0
 31 33  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.13667713987954

><pIC50 value against TTDR00212>
8.13076828026902

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDS00306>
5.34582345812204

><pIC50 value against TTDR00212>
5.33724216831843

$$$$

  CDK    6/4/10,11:41

 19 20  0  0  0  0  0  0  0  0999 V2000
   -4.1848   -8.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859   -9.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -9.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -9.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575   -8.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729   -8.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713  -10.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859  -10.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861  -11.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015  -12.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021  -13.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871  -13.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702  -13.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732  -12.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862  -14.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446   -8.0853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -7.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -8.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617   -7.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  3  7  1  0  0  0  0 
 12 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 16 19  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.97469413473523

><pIC50 value against TTDR00212>
8.13667713987954

$$$$

  SciTegic01161211252D

 12 12  0  0  0  0            999 V2000
   13.6527  -13.8375    0.0000 C   0  0
   13.6516  -14.6648    0.0000 N   0  0
   14.3664  -15.0777    0.0000 C   0  0
   15.0828  -14.6644    0.0000 C   0  0
   15.0800  -13.8338    0.0000 C   0  0
   14.3646  -13.4247    0.0000 C   0  0
   15.7929  -13.4186    0.0000 S   0  0
   15.7980  -15.0757    0.0000 S   0  0
   16.5118  -14.6621    0.0000 N   0  0
   15.3792  -15.7875    0.0000 O   0  0
   16.2042  -15.7875    0.0000 O   0  0
   16.5089  -13.8284    0.0000 C   0  0
  6  1  1  0
  1  2  2  0
  5  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
M  END

><pIC50 value against TTDS00306>
7.39685562737982

><pIC50 value against TTDR00212>
8.17392519729917

$$$$

          11280715542D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
   -3.0586  -24.7069    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3422  -24.2935    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3450  -23.4630    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0604  -23.0539    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6321  -23.0478    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6270  -24.7049    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.9167  -25.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2145  -23.9905    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0362  -25.4213    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7734  -24.2940    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7738  -23.4711    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4827  -23.0623    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1957  -23.4718    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1953  -24.2947    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4819  -24.7080    0.0000 S   0  0  3  0  0  0           0  0  0
   -5.2000  -25.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7698  -25.1246    0.0000 O   0  0  0  0  0  0           0  0  0
  6  8  2  0     0  0
  3  4  2  0     0  0
  6  9  2  0     0  0
 10 11  2  0     0  0
  4 11  1  0     0  0
  1  2  2  0     0  0
  3  5  1  0     0  0
 10  1  1  0     0  0
  2  6  1  0     0  0
  2  3  1  0     0  0
 10 15  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
  6  7  1  0     0  0
 15 16  2  0     0  0
 15 17  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.06550154875643

><pIC50 value against TTDR00212>
6.93181413825384

$$$$

          11280714492D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    0.3167   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4750   -3.5042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1083   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -3.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9167   -0.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7792   -0.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9042   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8250   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8250   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8 17  1  0     0  0
  9 21  1  0     0  0
 10 19  1  0     0  0
 11 15  1  0     0  0
 12 18  1  0     0  0
 13  1  1  0     0  0
 14 13  2  0     0  0
 15  6  1  0     0  0
 16  3  1  0     0  0
 17 11  1  0     0  0
 18  9  1  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 25  1  0     0  0
 22  8  1  0     0  0
 23  7  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 16  2  0     0  0
 27 26  1  0     0  0
  7 20  2  0     0  0
 23 27  2  0     0  0
M  END

><pIC50 value against TTDS00306>
5.94692155651658

><pIC50 value against TTDR00212>
6.72124639904717

$$$$

  SciTegic12011113442D

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

><pIC50 value against TTDS00306>
7.08618614761628

><pIC50 value against TTDR00212>
8.23657200643706

$$$$

  Mrv0541 04051115152D          

 16 17  0  0  0  0            999 V2000
   -2.7369   -0.0693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -0.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119    0.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -0.0693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -0.7367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019    0.5982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    0.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR00212>
7.65757731917779

$$$$

          11280715442D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR00212>
8.46852108295774

$$$$

  SciTegic01161211252D

 22 24  0  0  0  0            999 V2000
    8.7918   -8.4177    0.0000 C   0  0
    8.7906   -9.2461    0.0000 N   0  0
    9.5063   -9.6593    0.0000 C   0  0
   10.2235   -9.2456    0.0000 C   0  0
   10.2206   -8.4141    0.0000 C   0  0
    9.5045   -8.0045    0.0000 C   0  0
   10.9344   -7.9985    0.0000 O   0  0
   10.9394   -9.6574    0.0000 S   0  0
   11.6540   -9.2433    0.0000 N   0  0
   10.5201  -10.3699    0.0000 O   0  0
   11.3460  -10.3699    0.0000 O   0  0
   10.9312   -7.1725    0.0000 C   0  0
   10.9266   -5.5255    0.0000 C   0  0
   10.2105   -5.9456    0.0000 C   0  0
   10.2168   -6.7693    0.0000 C   0  0
   11.6440   -5.9366    0.0000 C   0  0
   11.6439   -6.7599    0.0000 C   0  0
   12.3557   -7.1699    0.0000 N   0  0
   13.0682   -6.7577    0.0000 C   0  0
   13.0643   -5.9312    0.0000 C   0  0
   12.3519   -5.5249    0.0000 C   0  0
   13.7847   -7.1685    0.0000 C   0  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
 12 17  2  0
  6  1  1  0
 16 13  2  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 14 15  2  0
 15 12  1  0
  3  4  2  0
  4  8  1  0
 16 17  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 20 21  2  0
 21 16  1  0
  2  3  1  0
 19 22  1  0
M  END

><pIC50 value against TTDS00306>
7.09474395125155

><pIC50 value against TTDR00212>
8.17392519729917

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDS00306>
6.24718356881173

><pIC50 value against TTDR00212>
5.87289520163519

$$$$

  Mrv0541 04051115152D          

 16 17  0  0  0  0            999 V2000
   -0.3235    2.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    1.7839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    1.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015    1.7839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439    0.4740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    0.4740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -0.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437   -2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -1.8180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  9  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 15 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR00212>
7.44369749923271

$$$$

  SciTegic01161211252D

 18 19  0  0  0  0            999 V2000
    3.8819  -19.7416    0.0000 C   0  0
    3.8807  -20.5690    0.0000 N   0  0
    4.5956  -20.9819    0.0000 C   0  0
    5.3120  -20.5685    0.0000 C   0  0
    5.3091  -19.7380    0.0000 C   0  0
    4.5938  -19.3289    0.0000 C   0  0
    6.0221  -19.3228    0.0000 S   0  0
    6.0271  -20.9799    0.0000 S   0  0
    6.7409  -20.5663    0.0000 N   0  0
    5.6083  -21.6917    0.0000 O   0  0
    6.4333  -21.6917    0.0000 O   0  0
    6.7381  -19.7326    0.0000 C   0  0
    7.4510  -19.3174    0.0000 C   0  0
    8.1654  -19.7307    0.0000 C   0  0
    8.8778  -19.3162    0.0000 C   0  0
    8.8752  -18.4903    0.0000 C   0  0
    8.1541  -18.0807    0.0000 C   0  0
    7.4447  -18.4975    0.0000 C   0  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  4  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END

><pIC50 value against TTDS00306>
8.00436480540245

><pIC50 value against TTDR00212>
8.18708664335714

$$$$

  SciTegic08241115302D

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

><pIC50 value against TTDS00306>
7.05551732784983

><pIC50 value against TTDR00212>
7.08092190762393

$$$$

  SciTegic05161214222D

 38 39  0  0  0  0            999 V2000
    0.8196  -24.3860    0.0000 C   0  0
    0.7865  -25.2103    0.0000 S   0  0
    1.4839  -25.6511    0.0000 N   0  0
   -0.0383  -25.1691    0.0000 O   0  0
    0.3441  -25.9001    0.0000 O   0  0
    0.0576  -21.5123    0.0000 N   0  0
   -0.6477  -21.9402    0.0000 C   0  0
   -1.3710  -21.5434    0.0000 N   0  0
   -0.6298  -22.7650    0.0000 S   0  0
   -1.3890  -20.7186    0.0000 C   0  0  2  0  0  0
   -0.6803  -20.2865    0.0000 O   0  0
   -0.6962  -19.4652    0.0000 C   0  0  1  0  0  0
   -1.4177  -19.0645    0.0000 C   0  0  1  0  0  0
   -2.1249  -19.4912    0.0000 C   0  0  1  0  0  0
   -2.1105  -20.3187    0.0000 C   0  0  1  0  0  0
   -2.8177  -20.7437    0.0000 O   0  0
   -2.8468  -19.0919    0.0000 O   0  0
   -1.4325  -18.2396    0.0000 O   0  0
    0.0108  -19.0400    0.0000 C   0  0
    0.7325  -19.4396    0.0000 O   0  0
    0.7779  -21.9133    0.0000 C   0  0
   -3.5393  -20.3437    0.0000 C   0  0
   -3.5537  -19.5188    0.0000 O   0  0
   -4.2464  -20.7686    0.0000 C   0  0
   -2.8619  -18.2670    0.0000 C   0  0
   -3.5839  -17.8677    0.0000 C   0  0
   -2.1552  -17.8415    0.0000 O   0  0
   -0.7256  -17.8143    0.0000 C   0  0
   -0.7404  -16.9895    0.0000 O   0  0
   -0.0038  -18.2139    0.0000 C   0  0
    0.7474  -20.2644    0.0000 C   0  0
    0.7908  -22.7382    0.0000 C   0  0
    0.0815  -23.1604    0.0000 C   0  0
    0.0941  -23.9845    0.0000 C   0  0
    1.5257  -23.9585    0.0000 C   0  0
    1.5097  -23.1358    0.0000 C   0  0
    0.0404  -20.6897    0.0000 O   0  0
    1.4691  -20.6640    0.0000 C   0  0
 10 11  1  0
 19 20  1  0
  2  3  1  0
 21  6  1  0
  1  2  1  0
 16 22  1  0
  6  7  1  0
 22 23  2  0
  2  4  2  0
 22 24  1  0
  7  8  1  0
 17 25  1  0
 10 15  1  0
 25 26  1  0
 11 12  1  0
 25 27  2  0
 12 13  1  0
 18 28  1  0
 13 14  1  0
 28 29  2  0
 14 15  1  0
 28 30  1  0
 20 31  1  0
 15 16  1  6
 21 32  1  0
  7  9  2  0
 32 33  2  0
 14 17  1  1
 33 34  1  0
 34  1  2  0
  2  5  2  0
  1 35  1  0
 13 18  1  1
 35 36  2  0
 36 32  1  0
 10  8  1  1
 31 37  2  0
 12 19  1  1
 31 38  1  0
M  END

><pIC50 value against TTDS00306>
7.92445303860747

><pIC50 value against TTDR00212>
7

$$$$

  SciTegic05161214222D

 25 26  0  0  0  0            999 V2000
   12.1729  -13.8153    0.0000 C   0  0
   12.1718  -14.6424    0.0000 C   0  0
   12.8863  -15.0550    0.0000 C   0  0
   13.6024  -14.6419    0.0000 C   0  0
   13.5996  -13.8117    0.0000 C   0  0
   12.8845  -13.4027    0.0000 C   0  0
   11.4587  -13.4032    0.0000 N   0  0
   10.7445  -13.8156    0.0000 C   0  0
   10.0302  -13.4035    0.0000 N   0  0
   10.7447  -14.6403    0.0000 S   0  0
   14.3173  -15.0531    0.0000 S   0  0
   15.0309  -14.6396    0.0000 N   0  0
   13.8987  -15.7646    0.0000 O   0  0
   14.7234  -15.7646    0.0000 O   0  0
   10.0300  -12.5788    0.0000 C   0  0  2  0  0  0
   10.7475  -12.1623    0.0000 O   0  0
   10.7493  -11.3412    0.0000 C   0  0  1  0  0  0
   10.0369  -10.9252    0.0000 C   0  0  1  0  0  0
    9.3210  -11.3364    0.0000 C   0  0  1  0  0  0
    9.3175  -12.1637    0.0000 C   0  0  1  0  0  0
    8.6017  -12.5731    0.0000 O   0  0
    8.6081  -10.9218    0.0000 O   0  0
   10.0398  -10.1005    0.0000 O   0  0
   11.4650  -10.9314    0.0000 C   0  0
   12.1777  -11.3462    0.0000 O   0  0
  6  1  1  0
 11 13  2  0
  1  2  2  0
 11 14  2  0
  1  7  1  0
 15  9  1  1
 15 16  1  0
  3  4  2  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 19 22  1  1
  4 11  1  0
 18 23  1  1
  5  6  2  0
 17 24  1  1
 11 12  1  0
 24 25  1  0
M  END

><pIC50 value against TTDS00306>
6.65364702554936

><pIC50 value against TTDR00212>
7.69680394257951

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDS00306>
8.11918640771921

><pIC50 value against TTDR00212>
7.98716277529483

$$$$

          11280714532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
7.35654732351381

><pIC50 value against TTDR00212>
7.35654732351381

$$$$

  SciTegic12011113542D

 33 35  0  0  0  0            999 V2000
   19.1708   -4.8833    0.0000 O   0  0
   19.5875   -5.6000    0.0000 S   0  0
   19.9998   -4.8808    0.0000 O   0  0
   13.8819   -7.2666    0.0000 C   0  0
   13.8807   -8.0940    0.0000 N   0  0
   14.5956   -8.5069    0.0000 C   0  0
   15.3120   -8.1560    0.0000 N   0  0
   15.3091   -7.2630    0.0000 C   0  0
   14.5938   -6.8852    0.0000 N   0  0
   13.1673   -6.8543    0.0000 N   0  0
   12.4530   -7.2670    0.0000 C   0  0
   11.7384   -6.8546    0.0000 C   0  0
   11.0240   -7.2673    0.0000 O   0  0
   11.7382   -6.0296    0.0000 O   0  0
   16.0221   -6.8478    0.0000 N   0  0
   16.7381   -7.2576    0.0000 C   0  0
   17.4510   -6.8424    0.0000 C   0  0
   18.1690   -7.2577    0.0000 C   0  0
   18.8815   -6.8432    0.0000 C   0  0
   18.8788   -6.0173    0.0000 C   0  0
   18.1577   -5.6077    0.0000 C   0  0
   17.4483   -6.0246    0.0000 C   0  0
   20.3077   -6.0101    0.0000 N   0  0
   14.5954   -9.3319    0.0000 Cl  0  0
   12.4532   -8.0920    0.0000 C   0  0
   11.7388   -8.5046    0.0000 C   0  0
   11.0257   -8.0885    0.0000 C   0  0
   10.3118   -8.5005    0.0000 C   0  0
   10.3116   -9.3264    0.0000 C   0  0
   11.0312   -9.7385    0.0000 C   0  0
   11.7421   -9.3242    0.0000 C   0  0
    9.5975   -8.0878    0.0000 O   0  0
    9.5978   -9.7400    0.0000 O   0  0
 16 17  1  0
  9  4  1  0
 17 18  2  0
  3  2  2  0
 18 19  1  0
  4 10  1  0
 19 20  2  0
  5  6  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
 22 17  1  0
 20  2  1  0
  2 23  1  0
 11 12  1  0
  6 24  1  0
  6  7  2  0
 11 25  1  0
 12 13  1  0
 25 26  1  0
  2  1  2  0
 26 27  2  0
 12 14  2  0
 27 28  1  0
  7  8  1  0
 28 29  2  0
  8 15  1  0
 29 30  1  0
  4  5  2  0
 30 31  2  0
 31 26  1  0
 15 16  1  0
 28 32  1  0
  8  9  2  0
 29 33  1  0
M  END

><pIC50 value against TTDS00306>
6.32330639037513

><pIC50 value against TTDR00212>
7.09691001300806

$$$$

  SciTegic01161211213D

 11 11  0  0  0  0            999 V2000
    3.9891  -13.9966    0.0000 S   0  0
    4.6664  -13.5255    0.0000 C   0  0
    4.4294  -12.7352    0.0000 N   0  0
    3.6020  -12.7178    0.0000 N   0  0
    3.3340  -13.4971    0.0000 C   0  0
    5.4453  -13.7975    0.0000 S   0  0
    5.5992  -14.6080    0.0000 N   0  0
    5.4375  -12.9708    0.0000 O   0  0
    6.2375  -14.0083    0.0000 O   0  0
    2.5444  -13.7362    0.0000 N   0  0
    3.1299  -12.0412    0.0000 C   0  0
  1  2  1  0
  2  6  1  0
  6  7  1  0
  2  3  2  0
  6  8  2  0
  3  4  1  0
  6  9  2  0
  4  5  1  0
  5 10  2  0
  5  1  1  0
  4 11  1  0
M  END

><pIC50 value against TTDS00306>
7.72124639904717

><pIC50 value against TTDR00212>
8.39794000867204

$$$$

  CDK    9/16/09,10:1

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.4853  -16.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328  -15.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297  -14.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873  -14.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973  -15.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959  -14.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829  -14.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706  -15.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851  -15.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466  -16.0824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521  -16.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594  -15.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404  -16.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944  -15.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050  -14.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921  -13.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5288  -14.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395  -13.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633  -13.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1740  -13.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0 
  2 10  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
 10 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.1249387366083

><pIC50 value against TTDR00212>
7.2839966563652

$$$$

  SciTegic12111210002D

  7  7  0  0  0  0            999 V2000
   -0.0083    0.6083    0.0000 C   0  0
   -0.0083    2.0833    0.0000 O   0  0
    1.2375   -0.1167    0.0000 C   0  0
   -1.2458   -0.0667    0.0000 C   0  0
   -1.2458   -1.5000    0.0000 C   0  0
    1.2375   -1.5000    0.0000 C   0  0
   -0.0083   -2.2417    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4  1  2  0
  5  4  1  0
  6  3  2  0
  7  5  2  0
  6  7  1  0
M  END

><pIC50 value against TTDS00306>
5.25963731050576

><pIC50 value against TTDR00212>
5.03621217265444

$$$$

          11280714532D 1   1.00000     0.00000     0

 11 11  0     0  0            999 V2000
    7.3667   -6.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5417   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -7.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7792   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1875   -6.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1167   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -6.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 10  2  0     0  0
  9  6  2  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
  8  9  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.52287874528034

><pIC50 value against TTDR00212>
9.52287874528034

$$$$

  SciTegic03291108522D

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

><pIC50 value against TTDS00306>
6.1073489661227

><pIC50 value against TTDR00212>
8.27572413039921

$$$$

  SciTegic12131016252D

 24 25  0  0  0  0            999 V2000
    7.9056  -19.8283    0.0000 N   0  0
    7.1900  -20.2418    0.0000 C   0  0
    7.1888  -21.0668    0.0000 O   0  0
    6.4756  -19.8262    0.0000 C   0  0
    5.7605  -20.2365    0.0000 C   0  0
    5.0466  -19.8216    0.0000 C   0  0
    5.0473  -18.9958    0.0000 C   0  0
    5.7679  -18.5866    0.0000 C   0  0
    6.4789  -18.9997    0.0000 C   0  0
    7.9056  -19.0033    0.0000 C   0  0
    8.6181  -20.2387    0.0000 C   0  0
    9.3307  -19.8283    0.0000 C   0  0
    9.3307  -19.0033    0.0000 C   0  0
    8.6181  -18.5887    0.0000 C   0  0
   10.0428  -18.5949    0.0000 O   0  0
   10.0410  -20.2438    0.0000 S   0  0
   10.7565  -19.8302    0.0000 N   0  0
    9.6260  -20.9558    0.0000 O   0  0
   10.4510  -20.9558    0.0000 O   0  0
    5.7582  -21.0615    0.0000 N   0  0
    5.0421  -21.4699    0.0000 C   0  0
    4.3323  -21.0575    0.0000 O   0  0
    5.0398  -22.2949    0.0000 O   0  0
    3.6163  -21.4659    0.0000 C   0  0
  6  7  2  0
 10 14  2  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
  2  4  1  0
 13 15  2  0
  7  8  1  0
 12 16  1  0
 16 17  1  0
  8  9  2  0
 16 18  2  0
  9  4  1  0
 16 19  2  0
 10  1  1  0
  5 20  1  0
  4  5  2  0
 20 21  1  0
  2  3  2  0
 21 22  1  0
  5  6  1  0
 21 23  2  0
  1  2  1  0
 22 24  1  0
M  END

><pIC50 value against TTDS00306>
6.99139982823808

><pIC50 value against TTDR00212>
6.41907502432438

$$$$

  CDK    9/16/09,10:6

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.1545  -23.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1594  -24.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8708  -24.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436  -24.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464  -25.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320  -24.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198  -24.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328  -23.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430  -23.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214  -23.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201  -22.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5817  -23.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8692  -23.1342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000  -23.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9613  -23.6281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6371  -23.1547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3903  -22.3657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648  -22.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8005  -21.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6278  -21.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0338  -20.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6178  -20.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872  -20.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3808  -20.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0226  -19.4923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4311  -18.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7419  -19.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3025  -19.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  2  0  0  0  0 
  6  7  1  6  0  0  0 
 17 19  1  0  0  0  0 
  6  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8 10  1  1  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  9  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 22 25  1  0  0  0  0 
 13 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  1  0  0  0  0 
 25 27  2  0  0  0  0 
 12 14  1  0  0  0  0 
 25 28  2  0  0  0  0 
  1 13  1  1  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.2518119729938

><pIC50 value against TTDR00212>
8.02227639471115

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDS00306>
5.28232949699774

><pIC50 value against TTDR00212>
6.98296666070122

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
    2.7214   -2.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248    1.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -1.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -2.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    0.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -0.2771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -0.1403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -1.1205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -1.7141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
 15  2  2  0  0  0  0
  3 22  2  0  0  0  0
  4 22  2  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
 10 20  1  0  0  0  0
  6 20  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  7 19  1  0  0  0  0
  6 18  1  0  0  0  0
 10 21  1  0  0  0  0
 16 11  2  0  0  0  0
 11 12  1  0  0  0  0
 17 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR00212>
8.55284196865778

$$$$

  SciTegic08241115302D

 36 37  0  0  0  0            999 V2000
    0.1417   -3.0708    0.0000 O   0  0
    0.9667   -3.0708    0.0000 S   0  0
    0.5542   -2.3564    0.0000 O   0  0
    0.2609   -4.3086    0.0000 C   0  0
    0.2597   -5.1360    0.0000 C   0  0
    0.9745   -5.5489    0.0000 C   0  0
    1.6910   -5.1355    0.0000 C   0  0
    1.6881   -4.3050    0.0000 C   0  0
    0.9727   -3.8958    0.0000 C   0  0
    1.6835   -2.6562    0.0000 N   0  0
    0.9743   -6.3739    0.0000 C   0  0
    1.6887   -6.7865    0.0000 C   0  0
    2.4033   -6.3742    0.0000 C   0  0
    3.1176   -6.7869    0.0000 O   0  0
    2.4035   -5.5492    0.0000 O   0  0
    3.8322   -6.3745    0.0000 C   0  0
    4.5435   -6.7873    0.0000 C   0  0
    5.2575   -6.3757    0.0000 C   0  0
    5.2582   -5.5498    0.0000 C   0  0
    4.5388   -5.1373    0.0000 C   0  0
    3.8277   -5.5513    0.0000 C   0  0
    4.5423   -7.6123    0.0000 O   0  0
    3.8272   -8.0238    0.0000 C   0  0
    5.9722   -5.1365    0.0000 C   0  0
    6.6871   -5.5482    0.0000 C   0  0
    7.4012   -5.1350    0.0000 C   0  0
    8.1161   -5.5467    0.0000 O   0  0
    7.4003   -4.3100    0.0000 O   0  0
    8.8301   -5.1334    0.0000 C   0  0
    9.5450   -5.5451    0.0000 C   0  0
   10.2590   -5.1319    0.0000 C   0  0
   10.9740   -5.5436    0.0000 C   0  0
   11.6880   -5.1303    0.0000 O   0  0
   12.4029   -5.5420    0.0000 N   0  3
   13.1199   -5.1275    0.0000 O   0  0
   12.4067   -6.3658    0.0000 O   0  5
  2  1  2  0
  3  2  2  0
 17 18  1  0
 18 19  2  0
  7  8  1  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  5  6  1  0
 17 22  1  0
  6 11  1  0
 22 23  1  0
  8  9  2  0
 19 24  1  0
 11 12  1  0
 24 25  2  0
  9  4  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  4  5  2  0
 26 28  2  0
 13 14  1  0
 27 29  1  0
  9  2  1  0
 29 30  1  0
 13 15  2  0
 30 31  1  0
  6  7  2  0
 31 32  1  0
 14 16  1  0
 32 33  1  0
  2 10  1  0
 33 34  1  0
 16 17  2  0
 34 35  2  0
 34 36  1  0
M  CHG  2  34   1  36  -1
M  END

><pIC50 value against TTDS00306>
6.99567862621736

><pIC50 value against TTDR00212>
7.06048074738138

$$$$

  SciTegic04151115542D

 27 29  0  0  0  0            999 V2000
   24.2915    1.6279    0.0000 C   0  0
   23.4676    1.6332    0.0000 C   0  0
   23.0529    0.9234    0.0000 C   0  0
   23.4609    0.2079    0.0000 C   0  0
   24.2879    0.2066    0.0000 C   0  0
   24.6990    0.9169    0.0000 C   0  0
   25.5247    0.9152    0.0000 S   0  0
   25.9360    0.1993    0.0000 N   0  0
   25.7343    1.7182    0.0000 O   0  0
   26.3474    0.9175    0.0000 O   0  0
   22.2277    0.9305    0.0000 N   0  0
   21.5127    1.3438    0.0000 C   0  0
   20.7972    0.9316    0.0000 N   0  0
   21.5134    2.1695    0.0000 O   0  0
   20.0825    1.3450    0.0000 C   0  0
   20.0850    2.1709    0.0000 C   0  0
   19.3711    2.5843    0.0000 C   0  0
   18.6547    2.1719    0.0000 C   0  0
   18.6567    1.3420    0.0000 C   0  0
   19.3712    0.9324    0.0000 C   0  0
   17.9395    2.5845    0.0000 O   0  0
   17.9390    3.4102    0.0000 C   0  0
   18.6583    3.8240    0.0000 C   0  0
   18.6582    4.6490    0.0000 C   0  0
   17.9424    5.0623    0.0000 C   0  0
   17.2252    4.6446    0.0000 C   0  0
   17.2288    3.8210    0.0000 C   0  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 18 21  1  0
  2  3  1  0
 21 22  1  0
  3 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
M  END

><pIC50 value against TTDS00306>
7.07058107428571

><pIC50 value against TTDR00212>
8.14874165128093

$$$$

          11280715432D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    3.4667    1.5208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7542   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    1.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917    1.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667   -1.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3292   -5.5125    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0417   -1.7875    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4667    2.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3292   -7.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -3.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6 14  1  0     0  0
  7 19  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  2  2  0     0  0
 11 22  1  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14 16  1  0     0  0
 15 10  1  0     0  0
 16 13  2  0     0  0
 17 12  1  0     0  0
 18 15  1  0     0  0
 19 18  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
 14 17  2  0     0  0
 23 11  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR00212>
8

$$$$

          11280715542D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    2.7081  -26.1902    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4245  -25.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4216  -24.9463    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7063  -24.5372    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1346  -24.5311    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1396  -26.1882    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7208  -26.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8713  -26.5693    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5589  -25.4777    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9896  -25.7762    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875  -24.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2758  -24.5472    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.2759  -26.1899    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5607  -25.7786    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2773  -27.0149    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4694  -24.9613    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3379  -24.7912    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7492  -25.5064    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1960  -26.1184    0.0000 C   0  0  0  0  0  0           0  0  0
  6  9  2  0     0  0
  4 11  1  0     0  0
  1  2  2  0     0  0
  3  5  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 10  1  1  0     0  0
 10 13  1  0     0  0
  2  6  1  0     0  0
 13 14  1  0     0  0
  2  3  1  0     0  0
 13 15  2  0     0  0
 14 16  1  0     0  0
  6  7  2  0     0  0
  6  8  1  0     0  0
  3  4  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 14  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.70774392864352

><pIC50 value against TTDR00212>
7.69897000433602

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDS00306>
7.92445303860747

><pIC50 value against TTDR00212>
8.10237290870956

$$$$

  SciTegic01161211222D

 31 33  0  0  0  0            999 V2000
    2.4809  -25.3768    0.0000 C   0  0
    2.4797  -26.2038    0.0000 C   0  0
    3.1943  -26.6165    0.0000 C   0  0
    3.9104  -26.2034    0.0000 C   0  0
    3.1925  -24.9642    0.0000 C   0  0
    3.9129  -25.3719    0.0000 C   0  0
    4.6222  -24.9542    0.0000 C   0  0
    4.6174  -24.1271    0.0000 C   0  0
    3.8970  -23.7193    0.0000 C   0  0
    3.1814  -24.1387    0.0000 O   0  0
    5.3394  -25.3614    0.0000 O   0  0
    5.3286  -23.7096    0.0000 C   0  0
    6.0457  -24.1168    0.0000 N   0  0
    6.7569  -23.6993    0.0000 C   0  0
    7.4721  -24.1103    0.0000 C   0  0
    8.1828  -23.6934    0.0000 C   0  0
    8.1773  -22.8680    0.0000 C   0  0
    7.4552  -22.4610    0.0000 C   0  0
    6.7474  -22.8801    0.0000 C   0  0
    8.8879  -22.4496    0.0000 S   0  0
    9.6056  -22.8558    0.0000 N   0  0
    8.1674  -22.0365    0.0000 O   0  0
    9.4668  -21.8616    0.0000 O   0  0
    6.0286  -22.4758    0.0000 S   0  0
    5.3192  -22.8963    0.0000 N   0  0
    6.6097  -21.8866    0.0000 O   0  0
    5.4394  -21.8866    0.0000 O   0  0
    8.8997  -24.1010    0.0000 C   0  0
    8.9052  -24.9256    0.0000 F   0  0
    9.6111  -23.6838    0.0000 F   0  0
    8.3205  -24.6880    0.0000 F   0  0
 14 15  2  0
  4  6  2  0
 15 16  1  0
  5  1  2  0
 16 17  2  0
  5 10  1  0
 17 18  1  0
  6  7  1  0
 18 19  2  0
 19 14  1  0
  7  8  1  0
 17 20  1  0
  8  9  2  0
 20 21  1  0
  9 10  1  0
 20 22  2  0
  5  6  1  0
 20 23  2  0
  7 11  2  0
 19 24  1  0
 24 25  1  0
  8 12  1  0
 24 26  2  0
  2  3  2  0
 24 27  2  0
 12 13  2  0
 16 28  1  0
  1  2  1  0
 28 29  1  0
 13 14  1  0
 28 30  1  0
  3  4  1  0
 28 31  1  0
M  END

><pIC50 value against TTDS00306>
6.99139982823808

><pIC50 value against TTDR00212>
7.56863623584101

$$$$

          11280715032D 1   1.00000     0.00000     0

 15 16  0     0  0            999 V2000
    5.4792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.4625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3750   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -1.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1917   -1.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4750   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0750   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6667   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -2.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2000   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9 10  1  0     0  0
 10  8  1  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
  2  8  1  0     0  0
  9  3  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.85387196432176

><pIC50 value against TTDR00212>
7.85387196432176

$$$$

          11280715392D 1   1.00000     0.00000     0

 26 26  0     0  0            999 V2000
    3.2292    0.4833    0.0000 N   0  3  0  0  0  0           0  0  0
    7.7667    1.3000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4500   -3.4417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5250    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -3.4417    0.0000 O   0  5  0  0  0  0           0  0  0
    7.7500    2.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7917    0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042    1.3208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 19  1  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  5  2  0     0  0
 15  4  1  0     0  0
 16  2  1  0     0  0
 17 15  2  0     0  0
 18 23  1  0     0  0
 19 22  2  0     0  0
 20  6  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23 21  2  0     0  0
 24  5  1  0     0  0
 25  4  1  0     0  0
 26 17  1  0     0  0
 14 17  1  0     0  0
 18  7  2  0     0  0
M  CHG  2   1   1   8  -1
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR00212>
8.15490195998574

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDS00306>
7.31875876262441

><pIC50 value against TTDR00212>
8.05060999335509

$$$$

  SciTegic01161211242D

 48 49  0  0  0  0            999 V2000
   22.2726   -4.4187    0.0000 C   0  0  2  0  0  0
   22.9878   -4.8299    0.0000 C   0  0  2  0  0  0
   23.6967   -4.4162    0.0000 C   0  0  1  0  0  0
   23.6976   -3.5954    0.0000 C   0  0  2  0  0  0
   22.9824   -3.1842    0.0000 C   0  0  1  0  0  0
   22.2663   -3.5938    0.0000 O   0  0
   22.9834   -2.3592    0.0000 S   0  0
   23.6983   -1.9475    0.0000 N   0  0
   22.5627   -1.6489    0.0000 O   0  0
   22.1515   -2.3640    0.0000 O   0  0
   24.4120   -3.1827    0.0000 O   0  0
   25.1266   -3.5950    0.0000 C   0  0
   25.8409   -3.1823    0.0000 C   0  0
   25.1268   -4.4200    0.0000 O   0  0
   24.4119   -4.8275    0.0000 O   0  0
   21.5600   -4.8346    0.0000 C   0  0
   20.8436   -4.4254    0.0000 O   0  0
   22.9904   -5.6534    0.0000 O   0  0
   24.4133   -5.6525    0.0000 C   0  0
   25.1285   -6.0637    0.0000 C   0  0
   23.6996   -6.0662    0.0000 O   0  0
   20.8398   -3.6004    0.0000 C   0  0
   20.8458   -6.0667    0.0000 C   0  0  2  0  0  0
   20.8458   -6.8917    0.0000 C   0  0  2  0  0  0
   21.5579   -7.3000    0.0000 C   0  0  1  0  0  0
   22.2699   -6.8917    0.0000 C   0  0  2  0  0  0
   22.2699   -6.0667    0.0000 C   0  0  2  0  0  0
   21.5579   -5.6500    0.0000 O   0  0
   22.9837   -7.3052    0.0000 O   0  0
   22.9825   -8.1302    0.0000 C   0  0
   23.6964   -8.5437    0.0000 C   0  0
   22.2675   -8.5417    0.0000 O   0  0
   21.5579   -8.1250    0.0000 O   0  0
   20.1302   -5.6563    0.0000 C   0  0
   20.1277   -4.8313    0.0000 O   0  0
   20.1320   -7.3052    0.0000 O   0  0
   20.8434   -8.5375    0.0000 C   0  0
   20.8434   -9.3625    0.0000 C   0  0
   20.1289   -8.1250    0.0000 O   0  0
   19.4169   -6.8937    0.0000 C   0  0
   18.7030   -7.3073    0.0000 C   0  0
   19.4157   -6.0687    0.0000 O   0  0
   22.2625   -5.2417    0.0000 H   0  0
   19.4121   -4.4209    0.0000 C   0  0
   19.4096   -3.5959    0.0000 C   0  0
   18.6988   -4.8355    0.0000 O   0  0
   21.5523   -3.1846    0.0000 C   0  0
   20.1234   -3.1913    0.0000 O   0  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 14  2  0
 26 29  1  6
  5  7  1  1
 29 30  1  0
  3 15  1  1
 30 31  1  0
  1  2  1  0
 30 32  2  0
  1 16  1  1
 25 33  1  1
  7  8  1  0
 23 34  1  1
 16 17  1  0
 34 35  1  0
  1  6  1  0
 24 36  1  6
  2 18  1  6
 33 37  1  0
  7  9  2  0
 37 38  1  0
 15 19  1  0
 37 39  2  0
  2  3  1  0
 36 40  1  0
 19 20  1  0
 40 41  1  0
  7 10  2  0
 40 42  2  0
 27 18  1  0
 19 21  2  0
 27 43  1  1
  3  4  1  0
 35 44  1  0
 17 22  1  0
 44 45  1  0
 23 24  1  0
 44 46  2  0
  4 11  1  6
 22 47  1  0
  4  5  1  0
 22 48  2  0
M  END

><pIC50 value against TTDS00306>
5.30277065724028

><pIC50 value against TTDR00212>
5.33629907461035

$$$$

  SciTegic01161211242D

 15 16  0  0  0  0            999 V2000
    1.5603   -6.4674    0.0000 C   0  0
    1.5591   -7.2944    0.0000 C   0  0
    2.2735   -7.7069    0.0000 C   0  0
    2.2717   -6.0548    0.0000 C   0  0
    2.9867   -6.4638    0.0000 C   0  0
    2.9875   -7.2902    0.0000 C   0  0
    3.7024   -7.7009    0.0000 O   0  0
    4.4171   -7.2864    0.0000 C   0  0
    4.4123   -6.4568    0.0000 C   0  0
    3.6968   -6.0498    0.0000 C   0  0
    5.1328   -7.6958    0.0000 O   0  0
    5.1252   -6.0397    0.0000 C   0  0
    5.8418   -6.4476    0.0000 O   0  0
    5.1202   -5.2152    0.0000 O   0  0
    0.8461   -6.0553    0.0000 C   0  0
  1  2  2  0
  7  8  1  0
  5  4  2  0
  8  9  1  0
  4  1  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
  2  3  1  0
  5  6  1  0
  3  6  2  0
 12 13  1  0
 12 14  2  0
  9 12  1  0
  6  7  1  0
  1 15  1  0
M  END

><pIC50 value against TTDS00306>
5.04095860767891

><pIC50 value against TTDR00212>
5.09691001300806

$$$$

          11280715432D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    3.3167    2.5458    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8917   -3.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1792   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -4.4875    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4917    2.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    2.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1792   -2.0042    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3167    3.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4667   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6042   -2.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -4.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4667   -5.7292    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0375    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4 12  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  1  1  0     0  0
 11  3  2  0     0  0
 12 21  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16 20  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 18  1  0     0  0
 20  6  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 19 17  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR00212>
8.82390874094432

$$$$

  SciTegic01161211252D

 12 12  0  0  0  0            999 V2000
    9.4902   -1.5125    0.0000 C   0  0
    9.4891   -2.3398    0.0000 N   0  0
   10.2039   -2.7527    0.0000 C   0  0
   10.9203   -2.3394    0.0000 C   0  0
   10.9175   -1.5088    0.0000 C   0  0
   10.2021   -1.0997    0.0000 C   0  0
   11.6304   -1.0936    0.0000 O   0  0
   11.6355   -2.7507    0.0000 S   0  0
   12.3493   -2.3371    0.0000 N   0  0
   11.2167   -3.4625    0.0000 O   0  0
   12.0417   -3.4625    0.0000 O   0  0
   12.3464   -1.5034    0.0000 C   0  0
  6  1  1  0
  1  2  2  0
  5  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
M  END

><pIC50 value against TTDS00306>
7.02779716162094

><pIC50 value against TTDR00212>
8.23657200643706

$$$$

  SciTegic01161211252D

 37 38  0  0  0  0            999 V2000
   15.4715    3.0908    0.0000 C   0  0
   15.4703    3.9182    0.0000 C   0  0
   16.1851    4.3356    0.0000 C   0  0
   16.9016    3.9177    0.0000 C   0  0
   16.8987    3.0872    0.0000 C   0  0
   16.1833    2.6781    0.0000 C   0  0
   14.7569    2.6785    0.0000 C   0  0
   17.6167    4.3292    0.0000 S   0  0
   18.3305    3.9155    0.0000 N   0  0
   17.1979    5.0424    0.0000 O   0  0
   18.0229    5.0424    0.0000 O   0  0
   14.0425    3.0912    0.0000 C   0  0
   13.3280    2.6789    0.0000 N   0  0
   12.6134    3.0912    0.0000 S   0  0
   11.8990    2.6785    0.0000 C   0  0  2  0  0  0
   11.1830    3.0980    0.0000 O   0  0
   10.4708    2.6888    0.0000 C   0  0  1  0  0  0
   10.4667    1.8635    0.0000 C   0  0  1  0  0  0
   11.1811    1.4490    0.0000 C   0  0  1  0  0  0
   11.8996    1.8598    0.0000 C   0  0  1  0  0  0
   12.6134    1.4461    0.0000 O   0  0
    9.7508    1.4535    0.0000 O   0  0
   11.1785    0.6240    0.0000 O   0  0
    9.7578    3.1039    0.0000 C   0  0
    9.7607    3.9289    0.0000 O   0  0
    9.0477    4.3478    0.0000 C   0  0
    9.0506    5.1728    0.0000 C   0  0
    8.3318    3.9339    0.0000 O   0  0
    9.0378    1.8686    0.0000 C   0  0
    8.3219    1.4586    0.0000 C   0  0
    9.0407    2.6935    0.0000 O   0  0
   10.4627    0.2137    0.0000 C   0  0
   10.4601   -0.6113    0.0000 C   0  0
    9.7496    0.6285    0.0000 O   0  0
   12.6119    0.6211    0.0000 C   0  0
   13.3257    0.2073    0.0000 C   0  0
   11.8968    0.2098    0.0000 O   0  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 18 22  1  1
  8 11  2  0
 19 23  1  1
  5  6  2  0
 17 24  1  1
  7 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 26 28  2  0
 13 14  1  0
 22 29  1  0
  1  7  1  0
 29 30  1  0
 15 14  1  1
 29 31  2  0
 15 16  1  0
 23 32  1  0
  3  4  2  0
 32 33  1  0
  4  8  1  0
 32 34  2  0
 21 35  1  0
  8  9  1  0
 35 36  1  0
  4  5  1  0
 35 37  2  0
M  END

><pIC50 value against TTDS00306>
7.87614835903291

><pIC50 value against TTDR00212>
7.77728352885242

$$$$

  SciTegic04151115542D

 22 23  0  0  0  0            999 V2000
   12.9655    1.3836    0.0000 C   0  0
   12.1405    1.3889    0.0000 C   0  0
   11.7253    0.6783    0.0000 C   0  0
   12.1338   -0.0382    0.0000 C   0  0
   12.9620   -0.0396    0.0000 C   0  0
   13.3736    0.6718    0.0000 C   0  0
   14.2004    0.6700    0.0000 S   0  0
   14.6123   -0.0468    0.0000 N   0  0
   14.4103    1.4740    0.0000 O   0  0
   15.0242    0.6723    0.0000 O   0  0
   10.8991    0.6853    0.0000 N   0  0
   10.1831    1.0993    0.0000 C   0  0
    9.4668    0.6865    0.0000 N   0  0
   10.1838    1.9261    0.0000 O   0  0
    8.7511    1.1004    0.0000 C   0  0
    8.7536    1.9275    0.0000 C   0  0
    8.0388    2.3414    0.0000 C   0  0
    7.3214    1.9285    0.0000 C   0  0
    7.3234    1.0974    0.0000 C   0  0
    8.0389    0.6873    0.0000 C   0  0
    8.0429   -0.1365    0.0000 C   0  0
    8.0450   -0.9633    0.0000 N   0  0
  3 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
  2  3  1  0
 21 22  3  0
 20 21  1  0
M  END

><pIC50 value against TTDS00306>
8.61978875828839

><pIC50 value against TTDR00212>
8.33724216831843

$$$$

  CDK    8/10/10,12:22

  8  8  0  0  0  0  0  0  0  0999 V2000
    4.7127  -18.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116  -19.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260  -19.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421  -19.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393  -18.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242  -18.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217  -17.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258  -20.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  6  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  8  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.04575749056067

><pIC50 value against TTDR00212>
5.10790539730952

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00306>
8.16115090926274

><pIC50 value against TTDR00212>
8.04095860767891

$$$$

          11280715032D 1   1.00000     0.00000     0

 16 17  0     0  0            999 V2000
    5.4792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -1.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1917   -1.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3750   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3750   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9500   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750    0.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  8  2  0     0  0
 10  7  1  0     0  0
 11  6  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 10  2  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
  3  2  1  0     0  0
  9 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR00212>
7.30102999566398

$$$$

  SciTegic04151115542D

 24 25  0  0  0  0            999 V2000
    1.5917  -23.4985    0.0000 C   0  0
    0.7685  -23.4932    0.0000 C   0  0
    0.3541  -24.2024    0.0000 C   0  0
    0.7618  -24.9173    0.0000 C   0  0
    1.5882  -24.9186    0.0000 C   0  0
    1.9988  -24.2089    0.0000 C   0  0
    2.8238  -24.2106    0.0000 S   0  0
    3.2349  -24.9259    0.0000 N   0  0
    3.0333  -23.4083    0.0000 O   0  0
    3.6458  -24.2083    0.0000 O   0  0
   -0.4704  -24.1953    0.0000 N   0  0
   -1.1847  -23.7823    0.0000 C   0  0
   -1.8995  -24.1942    0.0000 N   0  0
   -1.1840  -22.9573    0.0000 O   0  0
   -2.6137  -23.7811    0.0000 C   0  0
   -2.6111  -22.9559    0.0000 C   0  0
   -3.3244  -22.5429    0.0000 C   0  0
   -4.0402  -22.9549    0.0000 C   0  0
   -4.0382  -23.7841    0.0000 C   0  0
   -3.3244  -24.1934    0.0000 C   0  0
   -4.7549  -22.5427    0.0000 C   0  0
   -4.7553  -21.7177    0.0000 C   0  0
   -5.4700  -21.3056    0.0000 C   0  0
   -5.4705  -20.4806    0.0000 C   0  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 18 21  1  0
  2  3  1  0
 21 22  1  0
  3 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
M  END

><pIC50 value against TTDS00306>
5.60467360693065

><pIC50 value against TTDR00212>
7.54515513999149

$$$$

  SciTegic08241115302D

 19 19  0  0  0  0            999 V2000
    4.1333   -4.0542    0.0000 O   0  0
    4.9583   -4.0542    0.0000 S   0  0
    4.5458   -3.3397    0.0000 O   0  0
    4.2527   -5.2958    0.0000 C   0  0
    4.2515   -6.1232    0.0000 C   0  0
    4.9664   -6.5361    0.0000 C   0  0
    5.6828   -6.1227    0.0000 C   0  0
    5.6799   -5.2922    0.0000 C   0  0
    4.9646   -4.8831    0.0000 C   0  0
    5.6753   -3.6434    0.0000 N   0  0
    4.9662   -7.3611    0.0000 O   0  0
    5.6805   -7.7737    0.0000 C   0  0
    6.3951   -7.3614    0.0000 C   0  0
    7.1095   -7.7741    0.0000 C   0  0
    7.8240   -7.3618    0.0000 C   0  0
    8.5384   -7.7744    0.0000 O   0  0
    9.2530   -7.3621    0.0000 N   0  3
    9.2573   -6.5338    0.0000 O   0  0
    9.9715   -7.7715    0.0000 O   0  5
  5  6  1  0
  6 11  1  0
  8  9  2  0
 11 12  1  0
  9  4  1  0
 12 13  1  0
  4  5  2  0
 13 14  1  0
  9  2  1  0
 14 15  1  0
  6  7  2  0
  2 10  1  0
 15 16  1  0
  2  1  2  0
 16 17  1  0
  3  2  2  0
  7  8  1  0
 17 18  2  0
 17 19  1  0
M  CHG  2  17   1  19  -1
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR00212>
7.53760200210104

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDS00306>
7.95078197732982

><pIC50 value against TTDR00212>
8.05060999335509

$$$$

          11280714492D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    4.0167    2.3500    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4667   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417    2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917    2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -3.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0167    3.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1667   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7375   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9 16  1  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12  6  1  0     0  0
 13 10  2  0     0  0
 14 11  1  0     0  0
 15 14  2  0     0  0
 16 17  1  0     0  0
 17 15  1  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
 13 15  1  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.1249387366083

><pIC50 value against TTDR00212>
7.88605664769316

$$$$

  SciTegic04151115542D

 27 29  0  0  0  0            999 V2000
    1.8255   -3.9252    0.0000 C   0  0
    1.0002   -3.9198    0.0000 C   0  0
    0.5848   -4.6307    0.0000 C   0  0
    0.9935   -5.3476    0.0000 C   0  0
    1.8219   -5.3489    0.0000 C   0  0
    2.2337   -4.6373    0.0000 C   0  0
    3.0608   -4.6391    0.0000 S   0  0
    3.4728   -5.3562    0.0000 N   0  0
    3.2708   -3.8347    0.0000 O   0  0
    3.8848   -4.6368    0.0000 O   0  0
   -0.2418   -4.6237    0.0000 N   0  0
   -0.9580   -4.2097    0.0000 C   0  0
   -1.6746   -4.6226    0.0000 N   0  0
   -0.9573   -3.3826    0.0000 O   0  0
   -2.3906   -4.2085    0.0000 C   0  0
   -3.1031   -4.6218    0.0000 C   0  0
   -2.3911   -3.3814    0.0000 C   0  0
   -1.6731   -2.9724    0.0000 C   0  0
   -1.6733   -2.1460    0.0000 C   0  0
   -2.3904   -1.7322    0.0000 C   0  0
   -3.1088   -2.1506    0.0000 C   0  0
   -3.1051   -2.9755    0.0000 C   0  0
   -3.8150   -4.2088    0.0000 C   0  0
   -4.5270   -4.6214    0.0000 C   0  0
   -4.5258   -5.4460    0.0000 C   0  0
   -3.8066   -5.8562    0.0000 C   0  0
   -3.0975   -5.4412    0.0000 C   0  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 16 15  1  0
  7  8  1  0
 15 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  7 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
  3 11  1  0
 16 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 16  1  0
M  END

><pIC50 value against TTDS00306>
5.42887372291569

><pIC50 value against TTDR00212>
7.19044028536473

$$$$

  SciTegic05161214222D

 60 62  0  0  0  0            999 V2000
    3.3067   -4.0538    0.0000 C   0  0
    3.3055   -4.8812    0.0000 C   0  0
    4.0203   -5.2940    0.0000 C   0  0
    4.7368   -4.8807    0.0000 C   0  0
    4.7339   -4.0502    0.0000 C   0  0
    4.0185   -3.6410    0.0000 C   0  0
    5.4519   -5.2921    0.0000 S   0  0
    6.1657   -4.8784    0.0000 N   0  0
    5.0331   -6.0038    0.0000 O   0  0
    5.8581   -6.0038    0.0000 O   0  0
    1.1632   -3.6418    0.0000 N   0  0
    0.4488   -4.0545    0.0000 C   0  0
   -0.2658   -3.6421    0.0000 N   0  0
    0.4490   -4.8795    0.0000 S   0  0
   -0.2660   -2.8171    0.0000 C   0  0  2  0  0  0
    1.8777   -4.0541    0.0000 C   0  0
    2.5921   -3.6415    0.0000 C   0  0
    0.4538   -2.3995    0.0000 O   0  0
    0.4565   -1.5799    0.0000 C   0  0  1  0  0  0
   -0.2568   -1.1618    0.0000 C   0  0  2  0  0  0
   -0.9752   -1.5727    0.0000 C   0  0  1  0  0  0
   -0.9763   -2.4017    0.0000 C   0  0  1  0  0  0
   -1.6947   -2.8098    0.0000 O   0  0
   -1.6891   -1.1568    0.0000 O   0  0
   -0.2565   -0.3368    0.0000 O   0  0
    1.1704   -1.1671    0.0000 C   0  0
    1.8840   -1.5834    0.0000 O   0  0
   -2.4080   -2.3971    0.0000 C   0  0
   -3.1223   -2.8052    0.0000 O   0  0
   -2.4030   -1.5721    0.0000 C   0  0
   -1.6852   -0.3318    0.0000 C   0  0
    1.8796   -2.4084    0.0000 C   0  0
    2.5932   -2.8247    0.0000 C   0  0
    1.1657   -2.8171    0.0000 O   0  0
   -0.9673    0.0773    0.0000 O   0  0
   -2.3990    0.0800    0.0000 C   0  0
    0.4616    0.0718    0.0000 C   0  0  2  0  0  0
    1.1697   -0.3433    0.0000 O   0  0
    1.8845    0.0643    0.0000 C   0  0  1  0  0  0
    1.8913    0.8856    0.0000 C   0  0  1  0  0  0
    1.1779    1.3052    0.0000 C   0  0  1  0  0  0
    0.4578    0.8952    0.0000 C   0  0  1  0  0  0
   -0.2566    1.3104    0.0000 O   0  0
    1.1824    2.1302    0.0000 O   0  0
    2.6075    1.2943    0.0000 O   0  0
    2.5958   -0.3561    0.0000 C   0  0
    2.5908   -1.1811    0.0000 O   0  0
   -0.2543    0.4843    0.0000 H   0  0
   -0.2542    2.1354    0.0000 C   0  0
   -0.9675    2.5500    0.0000 C   0  0
    0.4614    2.5458    0.0000 O   0  0
    1.8991    2.5388    0.0000 C   0  0
    1.9036    3.3638    0.0000 O   0  0
    2.6113    2.1224    0.0000 C   0  0
    3.3199    0.8782    0.0000 C   0  0
    4.0364    1.2871    0.0000 O   0  0
    3.3157    0.0532    0.0000 C   0  0
    3.3028   -1.5979    0.0000 C   0  0
    3.2978   -2.4229    0.0000 O   0  0
    4.0197   -1.1897    0.0000 C   0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  4  7  1  0
 15 13  1  1
 15 18  1  0
 15 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 21 24  1  1
 20 25  1  6
 19 26  1  1
 26 27  1  0
 23 28  1  0
 28 29  2  0
 28 30  1  0
 24 31  1  0
 27 32  1  0
 32 33  1  0
 32 34  2  0
 31 35  2  0
 31 36  1  0
 37 25  1  0
 37 38  1  0
 37 42  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  6
 41 44  1  1
 40 45  1  1
 39 46  1  1
 46 47  1  0
 37 48  1  6
  3  4  2  0
 43 49  1  0
 11 16  1  0
 49 50  1  0
  7  8  1  0
 49 51  2  0
 16 17  1  0
 44 52  1  0
 17  1  1  0
 52 53  2  0
 52 54  1  0
  7  9  2  0
 45 55  1  0
  4  5  1  0
 55 56  2  0
  7 10  2  0
 55 57  1  0
  2  3  1  0
 47 58  1  0
  5  6  2  0
 58 59  2  0
 11 12  1  0
 58 60  1  0
M  END

><pIC50 value against TTDS00306>
8.06048074738138

><pIC50 value against TTDR00212>
7.31785492362617

$$$$

  SciTegic01161211262D

 30 32  0  0  0  0            999 V2000
    0.9348   -9.5240    0.0000 C   0  0
    1.3498  -10.2383    0.0000 C   0  0
    2.1740  -10.2351    0.0000 C   0  0
    2.5842   -9.5183    0.0000 C   0  0
    2.1642   -8.8033    0.0000 C   0  0
    1.3414   -8.8100    0.0000 C   0  0
    3.4092   -9.5137    0.0000 S   0  0
    3.8258  -10.2258    0.0000 N   0  0
    4.1231   -9.0953    0.0000 O   0  0
    3.4110   -8.6822    0.0000 O   0  0
   -2.5099  -11.8791    0.0000 N   0  0
   -1.7932  -12.2809    0.0000 N   0  0
   -1.1842  -11.7243    0.0000 N   0  0
   -1.5254  -10.9731    0.0000 C   0  0
   -2.3452  -11.0656    0.0000 C   0  0
   -3.2218  -12.2881    0.0000 C   0  0  2  0  0  0
   -3.9378  -11.8687    0.0000 O   0  0
   -4.6500  -12.2778    0.0000 C   0  0  1  0  0  0
   -4.6541  -13.1032    0.0000 C   0  0  2  0  0  0
   -3.9397  -13.5177    0.0000 C   0  0  1  0  0  0
   -3.2212  -13.1069    0.0000 C   0  0  1  0  0  0
   -2.5075  -13.5206    0.0000 O   0  0
   -5.3700  -13.5131    0.0000 O   0  0
   -3.9423  -14.3427    0.0000 O   0  0
   -5.3631  -11.8628    0.0000 C   0  0
   -5.3601  -11.0378    0.0000 O   0  0
   -1.1208  -10.2542    0.0000 C   0  0
   -0.2959  -10.2451    0.0000 N   0  0
    0.1087   -9.5261    0.0000 C   0  0
   -0.3116   -8.8162    0.0000 O   0  0
 15 11  1  0
  3  4  2  0
 16 11  1  1
 16 17  1  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  6
 11 12  1  0
 19 23  1  6
  5  6  2  0
 20 24  1  1
  6  1  1  0
 18 25  1  1
  1  2  2  0
 25 26  1  0
  4  7  1  0
 14 27  1  0
 12 13  2  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
 29  1  1  0
 14 15  2  0
 29 30  2  0
M  END

><pIC50 value against TTDS00306>
8.08618614761628

><pIC50 value against TTDR00212>
7.94309514866353

$$$$

  SciTegic05161214222D

 37 39  0  0  0  0            999 V2000
   12.3877   -2.5409    0.0000 C   0  0
   12.3901   -3.3642    0.0000 C   0  0
   13.1013   -3.7767    0.0000 C   0  0
   13.8192   -3.3635    0.0000 C   0  0
   13.8148   -2.5354    0.0000 C   0  0
   13.0986   -2.1286    0.0000 C   0  0
   11.6768   -2.1293    0.0000 N   0  0
   10.9621   -2.5414    0.0000 C   0  0
   10.2513   -2.1298    0.0000 N   0  0
   10.9624   -3.3652    0.0000 S   0  0
   14.5308   -3.7779    0.0000 S   0  0
   15.2447   -3.3643    0.0000 N   0  0
   14.1136   -4.4845    0.0000 O   0  0
   14.9374   -4.4845    0.0000 O   0  0
   10.2510   -1.3060    0.0000 C   0  0  2  0  0  0
   10.9667   -0.8876    0.0000 O   0  0
   10.9694   -0.0692    0.0000 C   0  0  1  0  0  0
   10.2572    0.3483    0.0000 C   0  0  2  0  0  0
    9.5397   -0.0620    0.0000 C   0  0  1  0  0  0
    9.5386   -0.8898    0.0000 C   0  0  1  0  0  0
    8.8212   -1.2974    0.0000 O   0  0
    8.8268    0.3533    0.0000 O   0  0
   10.2574    1.1721    0.0000 O   0  0
   11.6823    0.3430    0.0000 C   0  0
   12.3949   -0.0727    0.0000 O   0  0
   10.9745    1.5802    0.0000 C   0  0  2  0  0  0
   11.6817    1.1657    0.0000 O   0  0
   12.3955    1.5727    0.0000 C   0  0  1  0  0  0
   12.4022    2.3928    0.0000 C   0  0  1  0  0  0
   11.6898    2.8118    0.0000 C   0  0  1  0  0  0
   10.9707    2.4024    0.0000 C   0  0  1  0  0  0
   10.2574    2.8170    0.0000 O   0  0
   11.6943    3.6357    0.0000 O   0  0
   13.1174    2.8009    0.0000 O   0  0
   13.1057    1.1528    0.0000 C   0  0
   13.1007    0.3290    0.0000 O   0  0
   10.2596    1.9921    0.0000 H   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
 15  9  1  1
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 19 22  1  1
 18 23  1  6
 17 24  1  1
 24 25  1  0
 26 23  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 30 33  1  1
 29 34  1  1
 28 35  1  1
 35 36  1  0
 26 37  1  6
M  END

><pIC50 value against TTDS00306>
8.16115090926274

><pIC50 value against TTDR00212>
7.09151498112135

$$$$

          11280715542D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -4.4927  -15.3401    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4939  -16.1674    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7790  -16.5803    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0627  -16.1669    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0656  -15.3365    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7808  -14.9274    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3527  -14.9213    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.6415  -14.5028    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9359  -15.6332    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7698  -14.2096    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9237  -14.9092    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9156  -15.7355    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2116  -14.4923    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3477  -16.5783    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.7665  -15.9901    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7664  -17.2900    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6160  -16.9593    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.2086  -16.5793    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2072  -14.9278    0.0000 Cl  0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
  7 10  2  0     0  0
  2  3  1  0     0  0
  8 11  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 11 12  2  0     0  0
 11 13  1  0     0  0
  1  2  2  0     0  0
  4 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  2  0     0  0
  7  8  1  0     0  0
 14 17  1  0     0  0
  2 18  1  0     0  0
  7  9  2  0     0  0
  1 19  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.26201267366657

><pIC50 value against TTDR00212>
5.6190655366693

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDS00306>
6.92445303860747

><pIC50 value against TTDR00212>
8.11350927482752

$$$$

          11280715122D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    2.2875   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.9875    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6417   -1.6792    0.0000 S   0  0  0  0  0  0           0  0  0
    0.9500   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -2.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1625   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2292   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4833   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667   -2.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3458   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3500   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0583   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2000   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7833   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 17  1  0     0  0
 13  8  2  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16  8  1  0     0  0
 17 18  1  0     0  0
 18 16  1  0     0  0
 19 15  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.04095860767891

><pIC50 value against TTDR00212>
6.04095860767891

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDS00306>
9.69897000433602

><pIC50 value against TTDR00212>
9.69897000433602

$$$$

  SciTegic01161211252D

 39 40  0  0  0  0            999 V2000
   24.4423  -10.5508    0.0000 C   0  0
   24.4411   -9.7234    0.0000 C   0  0
   25.1560   -9.3106    0.0000 C   0  0
   25.8724   -9.7239    0.0000 C   0  0
   25.8695  -10.5545    0.0000 C   0  0
   25.1542  -10.9636    0.0000 C   0  0
   23.7277  -10.9631    0.0000 C   0  0
   26.5875   -9.3125    0.0000 S   0  0
   27.3013   -9.7262    0.0000 N   0  0
   26.1687   -8.6008    0.0000 O   0  0
   26.9937   -8.6008    0.0000 O   0  0
   23.0134  -10.5505    0.0000 C   0  0
   22.2988  -10.9628    0.0000 N   0  0
   21.5842  -10.5505    0.0000 S   0  0
   20.8699  -10.9631    0.0000 C   0  0  2  0  0  0
   20.1539  -10.5437    0.0000 O   0  0
   19.4416  -10.9528    0.0000 C   0  0  1  0  0  0
   19.4376  -11.7782    0.0000 C   0  0  1  0  0  0
   20.1520  -12.1927    0.0000 C   0  0  1  0  0  0
   20.8704  -11.7819    0.0000 C   0  0  1  0  0  0
   21.5842  -12.1956    0.0000 O   0  0
   18.7216  -12.1881    0.0000 O   0  0
   20.1494  -13.0177    0.0000 O   0  0
   18.7286  -10.5378    0.0000 C   0  0
   18.7315   -9.7128    0.0000 O   0  0
   18.0185   -9.2978    0.0000 C   0  0
   18.0215   -8.4728    0.0000 C   0  0
   17.3026   -9.7077    0.0000 O   0  0
   18.0086  -11.7731    0.0000 C   0  0
   17.2927  -12.1831    0.0000 C   0  0
   18.0115  -10.9481    0.0000 O   0  0
   19.4336  -13.4279    0.0000 C   0  0
   19.4310  -14.2529    0.0000 C   0  0
   18.7204  -13.0132    0.0000 O   0  0
   21.5828  -13.0206    0.0000 C   0  0
   22.2965  -13.4344    0.0000 C   0  0
   20.8676  -13.4319    0.0000 O   0  0
   21.9917   -9.8333    0.0000 O   0  0
   21.1667   -9.8333    0.0000 O   0  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 18 22  1  1
  8 11  2  0
 19 23  1  1
  5  6  2  0
 17 24  1  1
  7 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 26 28  2  0
 13 14  1  0
 22 29  1  0
  1  7  1  0
 29 30  1  0
 15 14  1  1
 29 31  2  0
 15 16  1  0
 23 32  1  0
  3  4  2  0
 32 33  1  0
  4  8  1  0
 32 34  2  0
 21 35  1  0
  8  9  1  0
 35 36  1  0
  4  5  1  0
 35 37  2  0
 15 20  1  0
 14 38  2  0
 16 17  1  0
 14 39  2  0
M  END

><pIC50 value against TTDS00306>
7.13194363817696

><pIC50 value against TTDR00212>
8.0268721464003

$$$$

  SciTegic01091216402D

 19 20  0  0  0  0            999 V2000
   13.7876   -5.0780    0.0000 S   0  0
   13.0704   -4.6686    0.0000 O   0  0
   13.0745   -5.4944    0.0000 O   0  0
   10.0892   -5.7939    0.0000 C   0  0
    9.6721   -6.5049    0.0000 C   0  0
   10.0792   -7.2196    0.0000 C   0  0
   10.9034   -7.2244    0.0000 C   0  0
   11.3187   -6.5086    0.0000 C   0  0
   10.9092   -5.7969    0.0000 C   0  0
   12.1460   -6.5052    0.0000 C   0  0
   12.9718   -6.5055    0.0000 C   0  0
   13.7976   -6.5059    0.0000 C   0  0
   14.2057   -7.2208    0.0000 C   0  0
   15.0307   -7.2215    0.0000 C   0  0
   15.4448   -6.5060    0.0000 C   0  0
   15.0278   -5.7883    0.0000 C   0  0
   14.2041   -5.7911    0.0000 C   0  0
   14.1969   -4.3607    0.0000 N   0  0
    8.8463   -6.4997    0.0000 C   0  0
  8 10  1  0
  5  6  1  0
 10 11  3  0
 11 12  1  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
 17  1  1  0
  9  4  1  0
  1 18  1  0
  1  3  2  0
  5 19  1  0
M  END

><pIC50 value against TTDS00306>
5.33629907461035

><pIC50 value against TTDR00212>
7.06550154875643

$$$$

  Mrv0541 04051115152D          

 21 22  0  0  0  0            999 V2000
    1.1153    2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153    3.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    3.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153    3.0140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    1.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    3.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297    1.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153   -0.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -0.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -1.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -2.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -3.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -2.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -3.1735    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -1.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  1  5  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.01772876696043

><pIC50 value against TTDR00212>
8.34678748622466

$$$$

          11280715552D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
   -0.4372   -1.7039    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2786   -1.2914    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9903   -1.7039    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9903   -2.5289    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6682   -3.0010    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2786   -2.9414    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4372   -2.5289    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6791   -3.8268    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4708   -4.0664    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9422   -3.3865    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4403   -2.7290    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7670   -3.3676    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1957   -4.0725    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0205   -4.0536    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4492   -4.7585    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4166   -3.3299    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0510   -5.4821    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4790   -6.1865    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3047   -6.1681    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7004   -5.4393    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2701   -4.7379    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7343   -6.8723    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1417   -7.5834    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4444   -6.4524    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0271   -7.2971    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2796   -3.7640    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1525   -2.9422    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1515   -1.2911    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1512   -0.4661    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2796   -0.4652    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9956   -0.0530    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4326   -0.0576    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4303    0.7638    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1427    1.1804    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8592    0.7695    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.8632   -0.0582    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.5741   -0.4679    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5729    1.1852    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1393    2.0058    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2828    1.1715    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9924    0.7578    0.0000 O   0  0  0  0  0  0           0  0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 19 22  1  0     0  0
 22 23  1  0     0  0
  8  9  2  0     0  0
 22 24  2  0     0  0
 22 25  2  0     0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  5  8  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
  6 26  1  6     0  0
 11  5  1  0     0  0
  7 27  1  1     0  0
  3  4  1  0     0  0
  1 28  1  6     0  0
  4  5  1  1     0  0
 29 28  1  6     0  0
  4  6  1  0     0  0
  2 30  1  1     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 29 32  1  0     0  0
  1  7  1  0     0  0
 10 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 29 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 14 16  2  0     0  0
 36 37  1  6     0  0
 15 17  2  0     0  0
 35 38  1  1     0  0
 17 18  1  0     0  0
 34 39  1  6     0  0
 18 19  2  0     0  0
 33 40  1  1     0  0
 19 20  1  0     0  0
 40 41  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.13667713987954

><pIC50 value against TTDR00212>
9

$$$$

  Mrv0541 04051115152D          

 15 14  0  0  0  0            999 V2000
   -1.9630   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064   -0.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794   -0.8478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -0.1333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044    0.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  2  0  0  0  0
  8  4  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
9.15490195998574

><pIC50 value against TTDR00212>
8.10237290870956

$$$$

  SciTegic01161211252D

 13 13  0  0  0  0            999 V2000
   13.8597   -1.7331    0.0000 C   0  0
   13.8585   -2.5604    0.0000 N   0  0
   14.5733   -2.9732    0.0000 C   0  0
   15.2897   -2.5599    0.0000 C   0  0
   15.2868   -1.7295    0.0000 C   0  0
   14.5715   -1.3204    0.0000 C   0  0
   15.9996   -1.3144    0.0000 O   0  0
   16.0047   -2.9713    0.0000 S   0  0
   16.7184   -2.5576    0.0000 N   0  0
   15.5860   -3.6829    0.0000 O   0  0
   16.4109   -3.6829    0.0000 O   0  0
   16.7155   -1.7241    0.0000 C   0  0
   17.4285   -1.3090    0.0000 C   0  0
  1  2  2  0
  5  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
  6  1  1  0
 12 13  1  0
M  END

><pIC50 value against TTDS00306>
7.11520463605102

><pIC50 value against TTDR00212>
8.22914798835786

$$$$

          11280715552D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
   -0.2872   -1.7914    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4286   -1.3789    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1403   -1.7914    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1403   -2.6164    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8182   -3.0885    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4286   -3.0289    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2872   -2.6164    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8291   -3.9143    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6208   -4.1539    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0922   -3.4740    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5903   -2.8165    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9170   -3.4551    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3457   -4.1600    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1705   -4.1411    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5992   -4.8460    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5666   -3.4174    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2010   -5.5696    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6290   -6.2740    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4547   -6.2556    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8504   -5.5268    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4201   -4.8254    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8843   -6.9598    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2917   -7.6709    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5944   -6.5399    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1771   -7.3846    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4296   -3.8515    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0025   -3.0297    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0015   -1.3786    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0012   -0.5536    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4296   -0.5527    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1456   -0.1405    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2826   -0.1451    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2803    0.6763    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9927    1.0929    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.7092    0.6820    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.7132   -0.1457    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.4241   -0.5554    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4229    1.0977    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9893    1.9183    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4328    1.0840    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1424    0.6703    0.0000 O   0  0  0  0  0  0           0  0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 19 22  1  0     0  0
 22 23  1  0     0  0
  8  9  2  0     0  0
 22 24  2  0     0  0
 22 25  2  0     0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  5  8  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
  6 26  1  6     0  0
 11  5  1  0     0  0
  7 27  1  1     0  0
  3  4  1  0     0  0
  1 28  1  6     0  0
  4  5  1  1     0  0
 29 28  1  6     0  0
  4  6  1  0     0  0
  2 30  1  1     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 29 32  1  0     0  0
  1  7  1  0     0  0
 10 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 29 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 14 16  2  0     0  0
 36 37  1  6     0  0
 15 17  2  0     0  0
 35 38  1  1     0  0
 17 18  1  0     0  0
 34 39  1  6     0  0
 18 19  2  0     0  0
 33 40  1  1     0  0
 19 20  1  0     0  0
 40 41  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.57348873863543

><pIC50 value against TTDR00212>
8.49485002168009

$$$$

  SciTegic05161214222D

 40 41  0  0  0  0            999 V2000
    1.9925  -13.1581    0.0000 C   0  0
    1.9913  -13.9855    0.0000 C   0  0
    2.7062  -14.3984    0.0000 C   0  0
    3.4226  -13.9850    0.0000 C   0  0
    3.4197  -13.1545    0.0000 C   0  0
    2.7044  -12.7454    0.0000 C   0  0
    4.1377  -14.3964    0.0000 S   0  0
    4.8515  -13.9828    0.0000 N   0  0
    3.7189  -15.1082    0.0000 O   0  0
    4.5439  -15.1082    0.0000 O   0  0
    0.5632  -11.5085    0.0000 N   0  0
   -0.1512  -11.9211    0.0000 C   0  0
   -0.8658  -11.5088    0.0000 N   0  0
   -0.1510  -12.7461    0.0000 S   0  0
   -0.8660  -10.6838    0.0000 C   0  0  2  0  0  0
   -0.1482  -10.2671    0.0000 O   0  0
   -0.1464   -9.4457    0.0000 C   0  0  1  0  0  0
   -0.8591   -9.0295    0.0000 C   0  0  1  0  0  0
   -1.5753   -9.4409    0.0000 C   0  0  1  0  0  0
   -1.5788  -10.2685    0.0000 C   0  0  1  0  0  0
   -2.2949  -10.6781    0.0000 O   0  0
   -2.2885   -9.0261    0.0000 O   0  0
   -0.8562   -8.2045    0.0000 O   0  0
    0.5695   -9.0357    0.0000 C   0  0
    1.2825   -9.4507    0.0000 O   0  0
   -3.0077  -10.2627    0.0000 C   0  0
   -3.7238  -10.6724    0.0000 O   0  0
   -3.0044   -9.4378    0.0000 C   0  0
   -2.2859   -8.2011    0.0000 C   0  0
    1.2796  -10.2757    0.0000 C   0  0
    1.9926  -10.6907    0.0000 O   0  0
    0.5637  -10.6857    0.0000 C   0  0
   -0.1403   -7.7945    0.0000 C   0  0
   -0.1374   -6.9695    0.0000 O   0  0
    0.5727   -8.2095    0.0000 C   0  0
   -1.5701   -7.7909    0.0000 O   0  0
   -2.9990   -7.7864    0.0000 C   0  0
    1.2777  -11.9208    0.0000 N   0  0
    1.2779  -12.7458    0.0000 C   0  0
    0.5636  -13.1585    0.0000 O   0  0
 19 20  1  0
  7 10  2  0
 20 21  1  6
  2  3  1  0
 19 22  1  1
  5  6  2  0
 18 23  1  1
 11 12  1  0
 17 24  1  1
  6  1  1  0
 24 25  1  0
 12 13  1  0
 21 26  1  0
  1  2  2  0
 26 27  2  0
 12 14  2  0
 26 28  1  0
  4  7  1  0
 22 29  1  0
 15 13  1  1
 25 30  1  0
 15 16  1  0
 30 31  2  0
  3  4  2  0
 30 32  1  0
  7  8  1  0
 23 33  1  0
 33 34  2  0
  7  9  2  0
 33 35  1  0
  4  5  1  0
 29 36  2  0
 15 20  1  0
 29 37  1  0
 16 17  1  0
 11 38  1  0
 17 18  1  0
 38 39  1  0
 39  1  1  0
 18 19  1  0
 39 40  2  0
M  END

><pIC50 value against TTDS00306>
8.06550154875643

><pIC50 value against TTDR00212>
8.10790539730952

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    6.8167   -0.5917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8167   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -5.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8167    0.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -3.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2542   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  6  1  0     0  0
  6 12  1  0     0  0
  7  1  1  0     0  0
  8 13  1  0     0  0
  9  5  2  0     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12 18  2  0     0  0
 13 15  2  0     0  0
 14  8  1  0     0  0
 15 11  1  0     0  0
 16 10  2  0     0  0
 17 14  1  0     0  0
 18 19  1  0     0  0
 19 14  2  0     0  0
 20 17  2  0     0  0
 21  5  1  0     0  0
 13 16  1  0     0  0
 12 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.08618614761628

><pIC50 value against TTDR00212>
7.11918640771921

$$$$

  SciTegic12011113542D

 25 26  0  0  0  0            999 V2000
    3.5919  -19.7294    0.0000 O   0  0
    3.1807  -20.4446    0.0000 S   0  0
    4.0057  -20.4431    0.0000 O   0  0
    1.0612  -19.1787    0.0000 C   0  0
    1.0437  -20.0039    0.0000 C   0  0
    1.7510  -20.4270    0.0000 C   0  0
    2.4726  -20.0253    0.0000 C   0  0
    2.4825  -19.1961    0.0000 C   0  0
    1.7745  -18.7767    0.0000 C   0  0
    3.1700  -21.2725    0.0000 N   0  0
    0.3354  -18.7605    0.0000 N   0  0
   -1.8038  -20.0091    0.0000 N   0  0
   -1.0859  -20.4204    0.0000 C   0  0
   -0.3729  -20.0045    0.0000 N   0  0
   -0.3765  -19.1774    0.0000 C   0  0
   -1.0991  -18.7679    0.0000 N   0  0
   -1.8091  -19.1862    0.0000 C   0  0
   -2.5267  -18.7792    0.0000 N   0  0
   -3.2380  -19.1971    0.0000 C   0  0
   -3.9556  -18.7900    0.0000 C   0  0
   -3.2318  -20.0221    0.0000 C   0  0
   -3.9431  -20.4400    0.0000 O   0  0
   -4.6669  -19.2080    0.0000 O   0  0
   -3.9619  -17.9651    0.0000 O   0  0
   -1.0828  -21.2454    0.0000 Cl  0  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
  9  4  1  0
 17 18  1  0
  7  2  1  0
 18 19  1  0
  3  2  2  0
 19 20  1  0
  2 10  1  0
 19 21  1  0
 11  4  1  0
 21 22  1  0
  5  6  1  0
 20 23  1  0
 20 24  2  0
  6  7  2  0
 13 25  1  0
 15 11  1  0
M  END

><pIC50 value against TTDS00306>
6.38510278396687

><pIC50 value against TTDR00212>
8.07058107428571

$$$$

  SciTegic01161211252D

 18 19  0  0  0  0            999 V2000
   13.8861   -8.2750    0.0000 C   0  0
   13.8849   -9.1023    0.0000 N   0  0
   14.5997   -9.5152    0.0000 C   0  0
   15.3162   -9.1019    0.0000 C   0  0
   15.3133   -8.2713    0.0000 C   0  0
   14.5979   -7.8622    0.0000 C   0  0
   16.0262   -7.8561    0.0000 S   0  0
   16.0313   -9.5132    0.0000 S   0  0
   16.7451   -9.0996    0.0000 N   0  0
   15.6125  -10.2250    0.0000 O   0  0
   16.4375  -10.2250    0.0000 O   0  0
   16.0231   -7.0311    0.0000 C   0  0
   16.7378   -6.6208    0.0000 N   0  3
   16.7350   -5.7966    0.0000 C   0  0
   16.0185   -5.3859    0.0000 C   0  0
   15.3032   -5.8055    0.0000 C   0  0
   15.3095   -6.6284    0.0000 C   0  0
   17.4525   -7.0329    0.0000 O   0  5
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  4  8  1  0
 16 17  2  0
 17 12  1  0
 13 18  1  0
M  CHG  2  13   1  18  -1
M  END

><pIC50 value against TTDS00306>
7.07314329105031

><pIC50 value against TTDR00212>
7.86012091359876

$$$$

  Mrv0541 04051115152D          

 22 24  0  0  0  0            999 V2000
    0.7521    2.3787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521    3.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    2.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.3787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521   -0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -2.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   -2.1908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561   -0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.36653154442041

><pIC50 value against TTDR00212>
7.88605664769316

$$$$

  SciTegic11101117232D

 10 10  0  0  0  0            999 V2000
   14.1727   -6.2418    0.0000 C   0  0
   14.1715   -7.0686    0.0000 C   0  0
   14.8859   -7.4812    0.0000 C   0  0
   15.6019   -7.0681    0.0000 C   0  0
   15.5990   -6.2382    0.0000 C   0  0
   14.8841   -5.8292    0.0000 C   0  0
   14.8816   -5.0047    0.0000 C   0  0
   15.5944   -4.5904    0.0000 O   0  0
   14.1664   -4.5947    0.0000 O   0  0
   14.8778   -8.3029    0.0000 O   0  0
  5  6  2  0
  6  1  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  3  4  2  0
  7  9  2  0
  1  2  2  0
  3 10  1  0
  4  5  1  0
M  END

><pIC50 value against TTDS00306>
6.06048074738138

><pIC50 value against TTDR00212>
5.31875876262441

$$$$

  SciTegic05161214222D

 26 27  0  0  0  0            999 V2000
   11.8775  -22.8398    0.0000 N   0  0
   11.1723  -23.2677    0.0000 C   0  0
   10.4490  -22.8709    0.0000 N   0  0
   11.1903  -24.0924    0.0000 S   0  0
   10.4311  -22.0461    0.0000 C   0  0  2  0  0  0
   11.1398  -21.6141    0.0000 O   0  0
   11.1239  -20.7929    0.0000 C   0  0  1  0  0  0
   10.4023  -20.3921    0.0000 C   0  0  1  0  0  0
    9.6953  -20.8189    0.0000 C   0  0  1  0  0  0
    9.7096  -21.6463    0.0000 C   0  0  1  0  0  0
    9.0024  -22.0712    0.0000 O   0  0
    8.9733  -20.4196    0.0000 O   0  0
   10.3875  -19.5674    0.0000 O   0  0
   11.8307  -20.3676    0.0000 C   0  0
   12.5525  -20.7672    0.0000 O   0  0
   13.3062  -22.8181    0.0000 C   0  0
   14.0279  -23.2227    0.0000 C   0  0
   14.7369  -22.8001    0.0000 C   0  0
   14.7256  -21.9731    0.0000 C   0  0
   13.9993  -21.5705    0.0000 C   0  0
   13.2931  -21.9954    0.0000 C   0  0
   15.4335  -21.5495    0.0000 S   0  0
   15.4206  -20.7247    0.0000 N   0  0
   15.8505  -22.2623    0.0000 O   0  0
   16.2529  -21.5421    0.0000 O   0  0
   12.5978  -23.2408    0.0000 C   0  0
  8 13  1  1
  2  4  2  0
  7 14  1  1
 14 15  1  0
  5  3  1  1
  5 10  1  0
 16 17  2  0
  6  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  8  9  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 16  1  0
  5  6  1  0
 19 22  1  0
 10 11  1  6
 22 23  1  0
  2  3  1  0
 22 24  2  0
  9 12  1  1
 22 25  2  0
  1  2  1  0
 16 26  1  0
 26  1  1  0
M  END

><pIC50 value against TTDS00306>
7.22184874961636

><pIC50 value against TTDR00212>
6.95467702121334

$$$$

  SciTegic01161211252D

 26 28  0  0  0  0            999 V2000
   19.5622  -17.5793    0.0000 C   0  0
   19.5611  -18.4071    0.0000 N   0  0
   20.2762  -18.8201    0.0000 C   0  0
   20.9929  -18.4066    0.0000 C   0  0
   20.9901  -17.5757    0.0000 C   0  0
   20.2744  -17.1663    0.0000 C   0  0
   21.7085  -18.8182    0.0000 S   0  0
   22.4226  -18.4043    0.0000 N   0  0
   21.2895  -19.5302    0.0000 O   0  0
   22.1149  -19.5302    0.0000 O   0  0
   21.7034  -17.1603    0.0000 N   0  0
   22.4197  -17.5703    0.0000 N   0  0
   23.1330  -17.1549    0.0000 C   0  0
   23.8477  -17.5683    0.0000 S   0  0
   23.8365  -15.9175    0.0000 S   0  0
   23.1267  -16.3346    0.0000 N   0  0
   24.5579  -16.3273    0.0000 C   0  0
   24.5593  -17.1523    0.0000 C   0  0
   25.2733  -17.5618    0.0000 C   0  0
   25.9864  -17.1474    0.0000 C   0  0
   25.9810  -16.3193    0.0000 C   0  0
   25.2664  -15.9136    0.0000 C   0  0
   26.6929  -15.9017    0.0000 C   0  0
   26.7031  -17.5568    0.0000 Cl  0  0
   23.4155  -15.1990    0.0000 O   0  0
   24.2409  -15.1990    0.0000 O   0  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
 14 18  1  0
  4  7  1  0
 17 15  1  0
  3  4  2  0
 15 16  1  0
 16 13  2  0
  7  8  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  7 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
  5 11  1  0
 21 23  1  0
  5  6  2  0
 20 24  1  0
 11 12  1  0
 15 25  2  0
  6  1  1  0
 15 26  2  0
M  END

><pIC50 value against TTDS00306>
7.33629907461035

><pIC50 value against TTDR00212>
8.09151498112135

$$$$

  Mrv0541 04051115152D          

 19 20  0  0  0  0            999 V2000
   -1.7420    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131    0.8722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    0.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994    1.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014    0.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -0.8503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -0.8503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -1.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -2.3023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837   -2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314   -2.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -1.8174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 15 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR00212>
8.45593195564972

$$$$

  CDK    6/4/10,11:41

 21 22  0  0  0  0  0  0  0  0999 V2000
    5.6194   -7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182   -8.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331   -9.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0495   -8.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0466   -7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -7.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329  -10.0402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183  -10.4525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181  -11.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027  -11.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021  -12.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170  -12.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340  -12.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310  -11.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7596   -7.5561    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4708   -7.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1764   -8.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -6.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179  -13.7482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039  -14.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328  -14.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  3  7  1  0  0  0  0 
  5 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 12 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.97881070093006

><pIC50 value against TTDR00212>
8.10237290870956

$$$$

  SciTegic01091216402D

 18 19  0  0  0  0            999 V2000
    9.3816   -0.6595    0.0000 S   0  0
    9.3791    0.1666    0.0000 O   0  0
    8.6649   -0.2486    0.0000 O   0  0
    4.0306   -1.3817    0.0000 C   0  0
    3.6132   -2.0930    0.0000 C   0  0
    4.0206   -2.8080    0.0000 C   0  0
    4.8449   -2.8128    0.0000 C   0  0
    5.2604   -2.0967    0.0000 C   0  0
    4.8507   -1.3847    0.0000 C   0  0
    6.0881   -2.0932    0.0000 C   0  0
    6.9141   -2.0936    0.0000 C   0  0
    7.7402   -2.0940    0.0000 C   0  0
    8.1483   -2.8092    0.0000 C   0  0
    8.9736   -2.8099    0.0000 C   0  0
    9.3879   -2.0941    0.0000 C   0  0
    8.9707   -1.3761    0.0000 C   0  0
    8.1467   -1.3789    0.0000 C   0  0
   10.2076   -0.6570    0.0000 N   0  0
  1  3  2  0
  8 10  1  0
  5  6  1  0
 10 11  3  0
 11 12  1  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
 16  1  1  0
  9  4  1  0
  1 18  1  0
M  END

><pIC50 value against TTDS00306>
7.06048074738138

><pIC50 value against TTDR00212>
8.88605664769316

$$$$

  SciTegic08171211362D

 41 43  0  0  0  0            999 V2000
    7.2566  -14.5747    0.0000 C   0  0  1  0  0  0
    7.2533  -15.3968    0.0000 C   0  0  2  0  0  0
    6.5421  -15.8094    0.0000 O   0  0
    7.9707  -15.8055    0.0000 C   0  0  1  0  0  0
    7.9695  -16.6313    0.0000 O   0  0
    8.6820  -15.3929    0.0000 C   0  0  2  0  0  0
    9.3958  -15.8038    0.0000 O   0  0
    8.6796  -14.5694    0.0000 C   0  0  2  0  0  0
    7.9680  -14.1620    0.0000 O   0  0
    9.3910  -14.1567    0.0000 C   0  0
    9.3906  -13.3367    0.0000 O   0  0
   10.1020  -12.9240    0.0000 C   0  0
   10.8137  -13.3313    0.0000 O   0  0
   10.0996  -12.1005    0.0000 C   0  0
   10.1071  -15.3912    0.0000 C   0  0
   10.8209  -15.8021    0.0000 O   0  0
   10.1047  -14.5677    0.0000 C   0  0
    5.8279  -14.5786    0.0000 C   0  0
    6.5404  -14.1617    0.0000 S   0  3
    5.1080  -14.1691    0.0000 C   0  0
    4.4471  -14.6601    0.0000 N   0  0
    3.7697  -14.1878    0.0000 N   0  0
    4.0151  -13.3974    0.0000 N   0  0
    4.8415  -13.3840    0.0000 C   0  0
    3.6031  -12.6785    0.0000 C   0  0
    2.7749  -12.6772    0.0000 C   0  0
    2.3671  -11.9590    0.0000 C   0  0
    2.7822  -11.2433    0.0000 C   0  0
    3.6135  -11.2502    0.0000 C   0  0
    4.0217  -11.9687    0.0000 C   0  0
    2.3755  -10.5244    0.0000 S   0  0
    1.9651   -9.8034    0.0000 N   0  0
    1.6562  -10.9346    0.0000 O   0  0
    3.0955  -10.1196    0.0000 O   0  0
    8.6810  -17.0435    0.0000 C   0  0
    8.6799  -17.8659    0.0000 C   0  0
    9.3939  -16.6333    0.0000 O   0  0
    6.5437  -16.6318    0.0000 C   0  0
    5.8323  -17.0445    0.0000 C   0  0
    7.2568  -17.0416    0.0000 O   0  0
    6.5377  -13.3392    0.0000 O   0  5
  2  3  1  1
  2  4  1  0
  4  5  1  6
  4  6  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
  6  7  1  1
 23 25  1  0
  6  8  1  0
 25 26  2  0
  8  9  1  0
 26 27  1  0
  8 10  1  6
 27 28  2  0
 10 11  1  0
 28 29  1  0
  1  9  1  0
 29 30  2  0
 30 25  1  0
 12 13  2  0
 28 31  1  0
 12 14  1  0
 31 32  1  0
 11 12  1  0
 31 33  2  0
 15 16  2  0
 31 34  2  0
  1 19  1  6
 15 17  1  0
  5 35  1  0
  7 15  1  0
 35 36  1  0
 35 37  2  0
 19 18  1  0
  3 38  1  0
  1  2  1  0
 38 39  1  0
 18 20  1  0
 38 40  2  0
 20 21  1  0
 19 41  1  0
M  CHG  2  19   1  41  -1
M  END

><pIC50 value against TTDS00306>
8.26760624017703

><pIC50 value against TTDR00212>
8.07572071393812

$$$$

          11280715412D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
    2.5750   -1.9042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5792   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9750   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5667   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1000   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -4.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1000   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8 11  1  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11  7  2  0     0  0
 12  9  1  0     0  0
  8 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.61978875828839

><pIC50 value against TTDR00212>
7.43179827593301

$$$$

          11280715542D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    9.1122  -24.6777    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8287  -24.2644    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8258  -23.4338    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1104  -23.0247    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5387  -23.0186    0.0000 S   0  0  0  0  0  0           0  0  0
   10.5438  -24.6757    0.0000 S   0  0  3  0  0  0           0  0  0
   11.2542  -25.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9563  -23.9613    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1346  -25.3921    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3974  -24.2648    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3970  -23.4420    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6881  -23.0332    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9751  -23.4427    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9755  -24.2655    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6889  -24.6789    0.0000 S   0  0  3  0  0  0           0  0  0
    6.9708  -25.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4010  -25.0954    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2547  -23.4284    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9677  -23.0133    0.0000 C   0  0  3  0  0  0           0  0  0
   12.6837  -23.4231    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9645  -22.1883    0.0000 C   0  0  0  0  0  0           0  0  0
  4 11  1  0     0  0
  1  2  2  0     0  0
  3  5  1  0     0  0
 10  1  1  0     0  0
  2  6  1  0     0  0
  2  3  1  0     0  0
 10 15  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
  6  7  1  0     0  0
 15 16  2  0     0  0
 15 17  2  0     0  0
  6  8  2  0     0  0
  5 18  1  0     0  0
  3  4  2  0     0  0
 18 19  1  0     0  0
  6  9  2  0     0  0
 19 20  1  0     0  0
 10 11  2  0     0  0
 19 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.57267621364275

><pIC50 value against TTDR00212>
6

$$$$

  SciTegic12131016252D

 24 26  0  0  0  0            999 V2000
   19.8426   -6.7082    0.0000 C   0  0
   19.8426   -7.5338    0.0000 N   0  0
   20.5557   -7.9403    0.0000 C   0  0
   21.2686   -7.5338    0.0000 C   0  0
   21.2686   -6.7082    0.0000 C   0  0
   20.5557   -6.2892    0.0000 C   0  0
   21.9854   -6.2954    0.0000 O   0  0
   21.9836   -7.9455    0.0000 S   0  0
   22.6997   -7.5358    0.0000 N   0  0
   21.5642   -8.6580    0.0000 O   0  0
   22.3898   -8.6580    0.0000 O   0  0
   19.1276   -7.9455    0.0000 C   0  0
   18.4157   -7.5358    0.0000 C   0  0
   18.4145   -6.7103    0.0000 O   0  0
   17.7007   -7.9476    0.0000 C   0  0
   16.9851   -7.5411    0.0000 C   0  0
   16.9925   -9.1923    0.0000 C   0  0
   17.7040   -8.7747    0.0000 C   0  0
   16.2715   -8.7786    0.0000 C   0  0
   16.2734   -7.9534    0.0000 C   0  0
   15.5602   -7.5430    0.0000 C   0  0
   14.8446   -7.9525    0.0000 C   0  0
   14.8467   -8.7810    0.0000 C   0  0
   15.5605   -9.1918    0.0000 C   0  0
  2 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  2  0
  5  7  2  0
 13 15  1  0
  1  2  1  0
 15 16  2  0
 16 20  1  0
  4  8  1  0
 19 17  1  0
  1  6  2  0
 17 18  2  0
 18 15  1  0
  8  9  1  0
  2  3  1  0
 19 20  1  0
  8 10  2  0
 20 21  2  0
  3  4  2  0
 21 22  1  0
  8 11  2  0
 22 23  2  0
  4  5  1  0
 23 24  1  0
 24 19  2  0
M  END

><pIC50 value against TTDS00306>
6.98716277529483

><pIC50 value against TTDR00212>
6.89619627904404

$$$$

          11280715482D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    7.3542   -0.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9167    2.4083    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6375    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917    2.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7417    2.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9375   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7625    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125    3.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0667   -0.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2125   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917    1.5833    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.7792   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  5  2  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7 10  1  0     0  0
  8  9  2  0     0  0
  9  6  1  0     0  0
 10  6  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  7  1  0     0  0
 16  2  1  0     0  0
 17  1  1  0     0  0
 18  7  2  0     0  0
 19  8  1  0     0  0
 20 15  1  0     0  0
 21 20  1  0     0  0
 22 20  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
 25 23  2  0     0  0
  8  4  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7

><pIC50 value against TTDR00212>
6.45842075605342

$$$$

  SciTegic01161211262D

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

><pIC50 value against TTDS00306>
6.41566877563247

><pIC50 value against TTDR00212>
8.36653154442041

$$$$

  CDK    9/16/09,10:6

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.7151   -1.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7200   -2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4316   -2.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042   -2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0070   -3.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2927   -2.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5804   -2.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934   -1.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037   -1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5806   -0.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424   -1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299   -1.0560    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8607   -1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5221   -1.5499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1979   -1.0766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9511   -0.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255   -0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3614    0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1888    0.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5947    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1787    1.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3482    1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5836    2.5860    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922    3.3071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3029    2.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8634    2.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  2  0  0  0  0 
  6  7  1  1  0  0  0 
 17 19  1  0  0  0  0 
  6  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8 10  1  1  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  9  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 22 25  1  0  0  0  0 
 13 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  1  0  0  0  0 
 25 27  2  0  0  0  0 
 12 14  1  0  0  0  0 
 25 28  2  0  0  0  0 
  1 13  1  1  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.20760831050175

><pIC50 value against TTDR00212>
7.98716277529483

$$$$

  SciTegic01161211212D

 11 11  0  0  0  0            999 V2000
   -4.9899    1.6532    0.0000 C   0  0
   -4.9911    0.8263    0.0000 C   0  0
   -4.2767    0.4137    0.0000 C   0  0
   -3.5607    0.8268    0.0000 C   0  0
   -3.5636    1.6568    0.0000 C   0  0
   -4.2785    2.0657    0.0000 C   0  0
   -4.2810    2.8902    0.0000 S   0  0
   -3.5682    3.3045    0.0000 N   0  0
   -5.0843    2.6816    0.0000 O   0  0
   -4.7012    3.6102    0.0000 O   0  0
   -2.8511    2.0717    0.0000 N   0  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  5 11  1  0
M  END

><pIC50 value against TTDS00306>
6.53017798402184

><pIC50 value against TTDR00212>
9.07058107428571

$$$$

  CDK    9/16/09,10:1

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.2561   -9.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -8.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715   -8.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -7.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -8.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -8.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421   -7.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -8.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -9.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -9.3690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -9.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -8.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823  -10.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -8.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651   -7.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -7.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -7.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969   -7.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0202   -7.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343   -7.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189   -8.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969   -8.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816   -6.3956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4307   -6.3913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295   -9.2507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -9.2472    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0 
 10 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 16  1  0  0  0  0 
  5  6  2  0  0  0  0 
 18 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 19 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 21 25  1  0  0  0  0 
 10 12  2  0  0  0  0 
 22 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR00212>
8.50863830616573

$$$$

          11280715432D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
   -0.0500    1.4708    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0500    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    1.4708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8750    1.4708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0500    2.2958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0500   -1.8375    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0500   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -1.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2583   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7 10  2  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  9  1  0     0  0
 11  8  2  0     0  0
 12  6  1  0     0  0
 13  6  1  0     0  0
  7 11  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.52287874528034

><pIC50 value against TTDR00212>
7.95860731484177

$$$$

  SciTegic01161211252D

 60 62  0  0  0  0            999 V2000
   14.3256  -17.7508    0.0000 C   0  0
   14.3245  -16.9234    0.0000 C   0  0
   15.0393  -16.5106    0.0000 C   0  0
   15.7557  -16.9239    0.0000 C   0  0
   15.7529  -17.7544    0.0000 C   0  0
   15.0375  -18.1636    0.0000 C   0  0
   13.6111  -18.1631    0.0000 C   0  0
   16.4709  -16.5125    0.0000 S   0  0
   17.1847  -16.9262    0.0000 N   0  0
   16.0521  -15.8008    0.0000 O   0  0
   16.8771  -15.8008    0.0000 O   0  0
   12.8967  -17.7505    0.0000 C   0  0
   12.1821  -18.1628    0.0000 N   0  0
   11.4676  -17.7505    0.0000 S   0  0
   10.7532  -18.1631    0.0000 C   0  0  2  0  0  0
   10.0372  -17.7437    0.0000 O   0  0
    9.3250  -18.1528    0.0000 C   0  0  1  0  0  0
    9.3209  -18.9782    0.0000 C   0  0  2  0  0  0
   10.0353  -19.3927    0.0000 C   0  0  1  0  0  0
   10.7538  -18.9819    0.0000 C   0  0  1  0  0  0
   11.4675  -19.3956    0.0000 O   0  0
    8.6050  -19.3881    0.0000 O   0  0
   10.0327  -20.2177    0.0000 O   0  0
    8.6119  -17.7378    0.0000 C   0  0
    9.3169  -20.6279    0.0000 C   0  0
    9.3143  -21.4529    0.0000 C   0  0
    8.6037  -20.2132    0.0000 O   0  0
   11.4661  -20.2206    0.0000 C   0  0
   12.1799  -20.6344    0.0000 C   0  0
   10.7509  -20.6319    0.0000 O   0  0
    8.6149  -16.9128    0.0000 O   0  0
    9.3308  -16.5028    0.0000 C   0  0
    9.3337  -15.6778    0.0000 C   0  0
   10.0438  -16.9179    0.0000 O   0  0
    7.8903  -18.9762    0.0000 C   0  0  2  0  0  0
    7.8973  -18.1464    0.0000 O   0  0
    7.1877  -17.7327    0.0000 C   0  0  1  0  0  0
    6.4700  -18.1404    0.0000 C   0  0  1  0  0  0
    6.4665  -18.9664    0.0000 C   0  0  1  0  0  0
    7.1807  -19.3846    0.0000 C   0  0  1  0  0  0
    7.1776  -20.2096    0.0000 O   0  0
    5.7579  -17.7239    0.0000 O   0  0
    5.7499  -19.3751    0.0000 O   0  0
    7.1923  -16.9078    0.0000 C   0  0
    5.7625  -16.8989    0.0000 C   0  0
    5.0503  -16.4824    0.0000 C   0  0
    6.4793  -16.4904    0.0000 O   0  0
    5.0376  -18.9589    0.0000 C   0  0
    4.3210  -19.3677    0.0000 C   0  0
    5.0419  -18.1339    0.0000 O   0  0
    6.4615  -20.6194    0.0000 C   0  0
    6.4584  -21.4444    0.0000 C   0  0
    5.7486  -20.2042    0.0000 O   0  0
    7.9108  -16.4934    0.0000 O   0  0
    7.8816  -15.6689    0.0000 C   0  0
    7.1529  -15.2820    0.0000 C   0  0
    8.5809  -15.2313    0.0000 O   0  0
    8.6000  -18.5583    0.0000 H   0  0
   11.8750  -17.0333    0.0000 O   0  0
   11.0500  -17.0333    0.0000 O   0  0
  1  7  1  0
 28 30  2  0
 15 14  1  1
 24 31  1  0
 15 16  1  0
 31 32  1  0
  3  4  2  0
 32 33  1  0
  4  8  1  0
 32 34  2  0
 35 22  1  0
 35 36  1  0
  8  9  1  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 18 19  1  0
 40 41  1  6
 19 20  1  0
 38 42  1  1
  8 10  2  0
 39 43  1  1
 20 21  1  6
 37 44  1  1
  2  3  1  0
 42 45  1  0
 18 22  1  6
 45 46  1  0
  8 11  2  0
 45 47  2  0
 19 23  1  1
 43 48  1  0
  5  6  2  0
 48 49  1  0
 17 24  1  1
 48 50  2  0
  7 12  1  0
 41 51  1  0
 23 25  1  0
 51 52  1  0
  6  1  1  0
 51 53  2  0
 25 26  1  0
 44 54  1  0
 12 13  1  0
 54 55  1  0
 25 27  2  0
 55 56  1  0
  1  2  2  0
 55 57  2  0
 21 28  1  0
 35 58  1  6
 13 14  1  0
 14 59  2  0
 28 29  1  0
 14 60  2  0
M  END

><pIC50 value against TTDS00306>
7.25026368443094

><pIC50 value against TTDR00212>
8.02227639471115

$$$$

          11280715122D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    4.1917   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    0.0708    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8542   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8917   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -1.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1417    0.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4250   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8000   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4250   -1.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208    0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7042    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1500    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8708   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2958   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0083    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  2  0     0  0
  8  7  1  0     0  0
  9  4  2  0     0  0
 10  4  2  0     0  0
 11 16  1  0     0  0
 12  4  1  0     0  0
 13  8  2  0     0  0
 14 11  2  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  6  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
  3  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.50863830616573

><pIC50 value against TTDR00212>
6.50863830616573

$$$$

          11280715552D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
   11.4437   -9.6869    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4425  -10.5142    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1574  -10.9270    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8737  -10.5138    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8708   -9.6832    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1556   -9.2741    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1531   -8.4492    0.0000 S   0  0  3  0  0  0           0  0  0
   12.1451   -7.6203    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9780   -8.4440    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3281   -8.4583    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1572  -11.7520    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4426  -12.1643    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8714  -12.1647    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7282  -11.7517    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0137  -12.1640    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2952  -12.5700    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  7  9  2  0     0  0
  4  5  1  0     0  0
  7 10  2  0     0  0
  2  3  1  0     0  0
  3 11  1  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 11 13  2  0     0  0
  1  2  2  0     0  0
 12 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  3  0     0  0
M  END

><pIC50 value against TTDS00306>
7.34678748622466

><pIC50 value against TTDR00212>
8.08092190762393

$$$$

          11280715482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR00212>
7.10237290870956

$$$$

          11280714532D 1   1.00000     0.00000     0

 47 48  0     0  0            999 V2000
   11.2417   -3.3792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2417   -4.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8292   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7292   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5542   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9417   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9375   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5500   -4.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1750   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3125   -3.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3792   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7625   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7292   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8667   -3.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1417   -3.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1417   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8250   -3.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6625   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -3.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4000   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -3.3542    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2042   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7000   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917   -4.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0292   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2167   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3 23  1  0     0  0
  4 11  1  0     0  0
  5 32  2  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 35  1  0     0  0
 12  3  1  0     0  0
 13 27  1  0     0  0
 14 28  1  0     0  0
 15 34  1  0     0  0
 16  1  1  0     0  0
 17  2  1  0     0  0
 18 38  1  0     0  0
 19 22  1  0     0  0
 20  4  2  0     0  0
 21  3  2  0     0  0
 22  4  1  0     0  0
 23 18  1  0     0  0
 24 14  2  0     0  0
 25 13  2  0     0  0
 26 15  2  0     0  0
 27 18  1  0     0  0
 28 19  1  0     0  0
 29 42  1  0     0  0
 30  6  1  0     0  0
 31 44  2  0     0  0
 32 45  1  0     0  0
 33  6  2  0     0  0
 34 29  1  0     0  0
 35 47  2  0     0  0
 36 12  1  0     0  0
 37 19  1  0     0  0
 38 43  1  0     0  0
 39 14  1  0     0  0
 40 15  1  0     0  0
 41 13  1  0     0  0
 42 37  1  0     0  0
 43 29  1  0     0  0
 44 36  1  0     0  0
 45 36  2  0     0  0
 46 30  2  0     0  0
 47 33  1  0     0  0
 35 46  1  0     0  0
  5 31  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.33724216831843

><pIC50 value against TTDR00212>
8.35654732351381

$$$$

  SciTegic01161211262D

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

><pIC50 value against TTDS00306>
7.82102305270683

><pIC50 value against TTDR00212>
8.05551732784983

$$$$

          11280715472D 1   1.00000     0.00000     0

 53 60  0     0  0            999 V2000
    2.2792   -2.2417    0.0000 Zn  0  0  0  0  0  0           0  0  0
    0.1042   -1.4417    0.0000 N   0  3  0  0  0  0           0  0  0
    3.7167   -2.7917    0.0000 N   0  3  0  0  0  0           0  0  0
    3.7667   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9250   -2.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5750   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -5.3875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0917    1.8958    0.0000 S   0  0  3  0  0  0           0  0  0
    0.1292   -3.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5917   -1.3917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5708   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -3.0667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2792   -1.4167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7042   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7667    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4250    2.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8917   -6.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8292   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    2.5583    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0292   -5.7917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5958   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4  1  1  0     0  0
  1  5  1  0     0  0
  6 10  1  0     0  0
  7 11  1  0     0  0
  8 22  1  0     0  0
  9 23  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16  6  2  0     0  0
 17  7  2  0     0  0
 18 20  1  0     0  0
 19 21  1  0     0  0
 20 15  2  0     0  0
 21 14  1  0     0  0
 22 38  2  0     0  0
 23 40  2  0     0  0
 24  2  1  0     0  0
 25  3  1  0     0  0
 26  1  1  0     0  0
 27  1  1  0     0  0
 28  8  2  0     0  0
 29  9  2  0     0  0
 30  9  2  0     0  0
 31  8  2  0     0  0
 32 15  1  0     0  0
 33 14  2  0     0  0
 34  9  1  0     0  0
 35  8  1  0     0  0
 36 20  1  0     0  0
 37 21  2  0     0  0
 38 49  1  0     0  0
 39 47  2  0     0  0
 40 48  1  0     0  0
 41 46  2  0     0  0
 42 25  1  0     0  0
 43 24  1  0     0  0
 44 33  1  0     0  0
 45 32  2  0     0  0
 46 42  1  0     0  0
 47 43  1  0     0  0
 48 43  2  0     0  0
 49 42  2  0     0  0
 50 45  1  0     0  0
 51 44  2  0     0  0
 52 45  1  0     0  0
 53 44  1  0     0  0
 13  7  1  0     0  0
  6 12  1  0     0  0
 16 18  1  0     0  0
 19 17  1  0     0  0
 22 41  1  0     0  0
 39 23  1  0     0  0
 36 50  2  0     0  0
 37 51  1  0     0  0
M  CHG  2   2   1   3   1
M  END

><pIC50 value against TTDS00306>
7.85387196432176

><pIC50 value against TTDR00212>
8.07058107428571

$$$$

  SciTegic05161214222D

 61 63  0  0  0  0            999 V2000
    1.0998  -25.3219    0.0000 C   0  0
    1.0986  -26.1492    0.0000 C   0  0
    1.8134  -26.5621    0.0000 C   0  0
    2.5299  -26.1488    0.0000 C   0  0
    2.5270  -25.3182    0.0000 C   0  0
    1.8116  -24.9091    0.0000 C   0  0
    3.2450  -26.5601    0.0000 S   0  0
    3.9588  -26.1465    0.0000 N   0  0
    2.8262  -27.2719    0.0000 O   0  0
    3.6512  -27.2719    0.0000 O   0  0
   -0.3296  -23.6722    0.0000 N   0  0
   -1.0439  -24.0849    0.0000 C   0  0
   -1.7585  -23.6726    0.0000 N   0  0
   -1.0437  -24.9099    0.0000 S   0  0
   -1.7587  -22.8476    0.0000 C   0  0  2  0  0  0
    0.3850  -24.0845    0.0000 N   0  0
    0.3852  -24.9095    0.0000 C   0  0
   -0.3292  -25.3222    0.0000 O   0  0
   -1.0421  -22.4286    0.0000 O   0  0
   -1.0394  -21.6091    0.0000 C   0  0  1  0  0  0
   -1.7526  -21.1910    0.0000 C   0  0  2  0  0  0
   -2.4711  -21.6019    0.0000 C   0  0  1  0  0  0
   -2.4722  -22.4309    0.0000 C   0  0  1  0  0  0
   -3.1905  -22.8390    0.0000 O   0  0
   -3.1850  -21.1859    0.0000 O   0  0
   -1.7523  -20.3660    0.0000 O   0  0
   -0.3255  -21.1962    0.0000 C   0  0
    0.3882  -21.6126    0.0000 O   0  0
   -3.9039  -22.4263    0.0000 C   0  0
   -4.6181  -22.8344    0.0000 O   0  0
   -3.8988  -21.6013    0.0000 C   0  0
   -3.1810  -20.3610    0.0000 C   0  0
    0.3838  -22.4376    0.0000 C   0  0
    1.0974  -22.8539    0.0000 C   0  0
   -0.3301  -22.8462    0.0000 O   0  0
   -2.4632  -19.9519    0.0000 O   0  0
   -3.8949  -19.9492    0.0000 C   0  0
   -1.0343  -19.9573    0.0000 C   0  0  1  0  0  0
   -0.3261  -20.3724    0.0000 O   0  0
    0.3887  -19.9649    0.0000 C   0  0  1  0  0  0
    0.3954  -19.1436    0.0000 C   0  0  2  0  0  0
   -0.3180  -18.7239    0.0000 C   0  0  1  0  0  0
   -1.0381  -19.1339    0.0000 C   0  0  1  0  0  0
   -1.7524  -18.7188    0.0000 O   0  0
   -0.3134  -17.8990    0.0000 O   0  0
    1.1117  -18.7349    0.0000 O   0  0
    1.1000  -20.3853    0.0000 C   0  0
    1.0950  -21.2103    0.0000 O   0  0
   -1.7501  -19.5448    0.0000 H   0  0
   -1.7500  -17.8938    0.0000 C   0  0
   -2.4633  -17.4792    0.0000 C   0  0
   -1.0344  -17.4833    0.0000 O   0  0
    0.4033  -17.4904    0.0000 C   0  0
    0.4078  -16.6654    0.0000 O   0  0
    1.1155  -17.9068    0.0000 C   0  0
    1.8241  -19.1510    0.0000 C   0  0
    2.5406  -18.7421    0.0000 O   0  0
    1.8199  -19.9759    0.0000 C   0  0
    1.8069  -21.6271    0.0000 C   0  0
    1.8020  -22.4521    0.0000 O   0  0
    2.5239  -21.2189    0.0000 C   0  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  4  7  1  0
 15 13  1  1
 15 19  1  0
 15 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 22 25  1  1
 21 26  1  6
 20 27  1  1
 27 28  1  0
 24 29  1  0
 29 30  2  0
 29 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 33 35  2  0
 32 36  2  0
 32 37  1  0
 38 26  1  0
 38 39  1  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 42 45  1  1
 41 46  1  6
 40 47  1  1
 47 48  1  0
 38 49  1  1
  3  4  2  0
 44 50  1  0
 11 16  1  0
 50 51  1  0
  7  8  1  0
 50 52  2  0
 16 17  1  0
 45 53  1  0
 17  1  1  0
 53 54  2  0
 53 55  1  0
 17 18  2  0
 46 56  1  0
  7  9  2  0
 56 57  2  0
  4  5  1  0
 56 58  1  0
  7 10  2  0
 48 59  1  0
  2  3  1  0
 59 60  2  0
  5  6  2  0
 59 61  1  0
M  END

><pIC50 value against TTDS00306>
7.99139982823808

><pIC50 value against TTDR00212>
8.11918640771921

$$$$

  SciTegic06011109532D

 16 16  0  0  0  0            999 V2000
   11.8162   -8.1801    0.0000 C   0  0  2  0  0  0
   11.8162   -9.0052    0.0000 C   0  0  1  0  0  0
   12.5289   -9.4157    0.0000 C   0  0  1  0  0  0
   13.2415   -9.0052    0.0000 C   0  0  2  0  0  0
   13.2415   -8.1801    0.0000 C   0  0
   12.5289   -7.7656    0.0000 O   0  0
   13.9578   -7.7717    0.0000 O   0  0
   13.9560   -9.4208    0.0000 O   0  0
   12.5289  -10.2408    0.0000 O   0  0
   11.1018   -9.4208    0.0000 O   0  0
   11.1000   -7.7717    0.0000 C   0  0
   11.0975   -6.9467    0.0000 O   0  0
   10.3813   -6.5342    0.0000 S   0  0
   10.3789   -5.7091    0.0000 N   0  0
    9.5774   -6.7456    0.0000 O   0  0
   10.1620   -7.3302    0.0000 O   0  0
  4  8  1  6
  1  6  1  0
  3  9  1  1
  2  3  1  0
  2 10  1  1
  3  4  1  0
  1 11  1  1
  4  5  1  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  1  0
  5  7  1  0
 13 15  2  0
  1  2  1  0
 13 16  2  0
M  END

><pIC50 value against TTDS00306>
7.03151705144607

><pIC50 value against TTDR00212>
8.11918640771921

$$$$

  SciTegic12011114242D

 28 31  0  0  0  0            999 V2000
   -5.6723   -9.6000    0.0000 C   0  0
   -5.6734  -10.4273    0.0000 N   0  0
   -4.9586  -10.8402    0.0000 C   0  0
   -4.9604   -9.1872    0.0000 C   0  0
   -4.2450   -9.5963    0.0000 C   0  0
   -4.2416  -10.4248    0.0000 C   0  0
   -3.5264  -10.8338    0.0000 S   0  0
   -2.8100  -10.4189    0.0000 N   0  0
   -3.5332   -9.1769    0.0000 N   0  0
   -2.8157   -9.5880    0.0000 C   0  0
   -2.1049   -9.1745    0.0000 C   0  0
   -2.1053   -8.3482    0.0000 C   0  0
   -2.8228   -7.9371    0.0000 C   0  0
   -3.5399   -8.3522    0.0000 C   0  0
   -2.0938  -10.8285    0.0000 C   0  0
   -2.0952  -11.6511    0.0000 C   0  0
   -1.3799  -12.0606    0.0000 C   0  0
   -0.6662  -11.6451    0.0000 N   0  0
   -0.6722  -10.8158    0.0000 C   0  0
   -1.3881  -10.4101    0.0000 C   0  0
   -3.9458  -11.5458    0.0000 O   0  0
   -3.1208  -11.5458    0.0000 O   0  0
   -4.2562   -7.9431    0.0000 O   0  0
   -4.2601   -7.1181    0.0000 C   0  0
   -1.3962   -9.5851    0.0000 S   0  0
   -0.6858   -9.1657    0.0000 N   0  0
   -2.2000   -9.7958    0.0000 O   0  0
   -1.8167   -8.8667    0.0000 O   0  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  1  2  2  0
  8 15  1  0
  5  9  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8 10  1  0
 18 19  1  0
  9 10  1  0
 19 20  2  0
 20 15  1  0
  5  4  2  0
  7 21  2  0
  4  1  1  0
  7 22  2  0
  5  6  1  0
 14 23  1  0
 23 24  1  0
  2  3  1  0
 20 25  1  0
  3  6  2  0
 25 26  1  0
  9 14  1  0
 25 27  2  0
 10 11  1  0
 25 28  2  0
M  END

><pIC50 value against TTDS00306>
6.65757731917779

><pIC50 value against TTDR00212>
8.1249387366083

$$$$

          11280715482D 1   1.00000     0.00000     0

 53 60  0     0  0            999 V2000
    6.0167   -7.4667    0.0000 Zn  0  0  0  0  0  0           0  0  0
    7.5042   -6.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6625   -8.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -6.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4542   -8.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1625   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917  -12.7167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3375   -2.1375    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3292   -6.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8667   -8.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8667   -9.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -6.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -9.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042  -11.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -6.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.0167   -8.2917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.5875   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125  -12.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667  -12.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4542   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792  -13.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4125   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2917  -11.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292  -11.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292  -10.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417  -10.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042  -10.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417  -10.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750  -10.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542  -10.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4  1  1  0     0  0
  1  5  1  0     0  0
  6 14  1  0     0  0
  7 15  1  0     0  0
  8 20  1  0     0  0
  9 21  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  4  1  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17  6  2  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 34  2  0     0  0
 21 37  2  0     0  0
 22  1  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 12  2  0     0  0
 26  8  2  0     0  0
 27  8  2  0     0  0
 28  9  2  0     0  0
 29  9  2  0     0  0
 30  5  1  0     0  0
 31  4  1  0     0  0
 32  8  1  0     0  0
 33  9  1  0     0  0
 34 45  1  0     0  0
 35 42  2  0     0  0
 36 43  2  0     0  0
 37 44  1  0     0  0
 38 40  1  0     0  0
 39 41  1  0     0  0
 40 31  1  0     0  0
 41 30  1  0     0  0
 42 39  1  0     0  0
 43 38  1  0     0  0
 44 38  2  0     0  0
 45 39  2  0     0  0
 46 13  2  0     0  0
 47 12  1  0     0  0
 48 25  1  0     0  0
 49 24  2  0     0  0
 50 47  2  0     0  0
 51 46  1  0     0  0
 52 51  2  0     0  0
 53 50  1  0     0  0
 11  6  1  0     0  0
  7 10  1  0     0  0
 25 19  1  0     0  0
 18 24  1  0     0  0
 20 35  1  0     0  0
 21 36  1  0     0  0
 48 53  2  0     0  0
 49 52  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.56863623584101

><pIC50 value against TTDR00212>
7.95860731484177

$$$$

          11280715472D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR00212>
7.92081875395237

$$$$

          11280715542D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    9.4902  -20.3666    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4891  -21.1940    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2039  -21.6069    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9203  -21.1935    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9175  -20.3630    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2021  -19.9539    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6304  -19.9478    0.0000 S   0  0  3  0  0  0           0  0  0
   12.3417  -19.5292    0.0000 C   0  0  3  0  0  0           0  0  0
   12.0472  -20.6598    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2133  -19.2360    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0596  -19.9357    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0676  -20.7621    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7717  -19.5187    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6355  -21.6049    0.0000 S   0  0  3  0  0  0           0  0  0
   12.2167  -21.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2167  -22.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3672  -21.9860    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7743  -21.6059    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7757  -19.9543    0.0000 Cl  0  0  0  0  0  0           0  0  0
   14.4887  -19.9267    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3348  -18.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  8 11  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 11 12  2  0     0  0
 11 13  1  0     0  0
  1  2  2  0     0  0
  4 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  2  0     0  0
  7  8  1  0     0  0
 14 17  1  0     0  0
  2 18  1  0     0  0
  7  9  2  0     0  0
  1 19  1  0     0  0
  4  5  1  0     0  0
 13 20  1  0     0  0
  7 10  2  0     0  0
  8 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.27083521030723

><pIC50 value against TTDR00212>
5.61672334959235

$$$$

  SciTegic01161211212D

 12 12  0  0  0  0            999 V2000
   -5.4857   -3.6603    0.0000 C   0  0
   -5.4869   -4.4872    0.0000 C   0  0
   -4.7725   -4.8998    0.0000 C   0  0
   -4.0564   -4.4868    0.0000 C   0  0
   -4.0593   -3.6567    0.0000 C   0  0
   -4.7743   -3.2478    0.0000 C   0  0
   -4.7767   -2.4233    0.0000 S   0  0
   -4.0639   -2.0089    0.0000 N   0  0
   -5.5800   -2.6318    0.0000 O   0  0
   -5.1969   -1.7032    0.0000 O   0  0
   -4.7727   -5.7243    0.0000 N   0  0
   -3.3417   -4.8978    0.0000 F   0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
  4 12  1  0
M  END

><pIC50 value against TTDS00306>
7.22184874961636

><pIC50 value against TTDR00212>
8.95860731484177

$$$$

  SciTegic11161111432D

 39 40  0  0  0  0            999 V2000
   30.3417   -5.6042    0.0000 O   0  0
   29.7583   -6.1917    0.0000 S   0  0
   30.5588   -6.4031    0.0000 O   0  0
   25.0625   -3.8333    0.0000 O   0  0
   25.4792   -4.5500    0.0000 S   0  0
   25.8915   -3.8308    0.0000 O   0  0
   19.0500   -9.9125    0.0000 N   0  0
   19.7645   -9.5000    0.0000 C   0  0  2  0  0  0
   20.4789   -9.9125    0.0000 C   0  0
   21.1934   -9.5000    0.0000 O   0  0
   20.4789  -10.7375    0.0000 O   0  0
   19.7645   -8.6750    0.0000 C   0  0
   20.4789   -8.2625    0.0000 C   0  0
   20.4789   -7.4375    0.0000 C   0  0
   21.1934   -7.0250    0.0000 C   0  0
   21.1934   -6.2000    0.0000 N   0  0
   21.9079   -5.7875    0.0000 C   0  0
   21.9079   -4.9625    0.0000 S   0  0
   22.6224   -6.2000    0.0000 N   0  0
   23.3368   -5.7875    0.0000 C   0  0
   19.7645  -11.1500    0.0000 B   0  0
   19.7645  -11.9750    0.0000 C   0  0
   19.0500  -10.7375    0.0000 C   0  0
   18.3355  -11.1500    0.0000 C   0  0
   19.0500  -12.3875    0.0000 C   0  0
   24.0512   -6.2024    0.0000 C   0  0
   24.7652   -5.7905    0.0000 C   0  0
   24.7656   -4.9647    0.0000 C   0  0
   24.0461   -4.5523    0.0000 C   0  0
   23.3351   -4.9665    0.0000 C   0  0
   26.1945   -4.9628    0.0000 N   0  0
   26.9089   -4.5501    0.0000 C   0  0
   27.6235   -4.9624    0.0000 C   0  0
   27.6183   -5.7844    0.0000 C   0  0
   28.3320   -6.1966    0.0000 C   0  0
   29.0474   -5.7839    0.0000 C   0  0
   29.0445   -4.9546    0.0000 C   0  0
   28.3302   -4.5461    0.0000 C   0  0
   29.7638   -7.0203    0.0000 N   0  0
 11 21  1  0
  8 12  1  1
 21 22  1  0
  6  5  2  0
 21 23  1  0
 12 13  1  0
 23 24  1  0
  7  8  1  0
 22 25  1  0
 13 14  1  0
 20 26  2  0
 26 27  1  0
 14 15  1  0
 27 28  2  0
  8  9  1  0
 28 29  1  0
 15 16  1  0
 29 30  2  0
 30 20  1  0
 28  5  1  0
  2  1  2  0
  5 31  1  0
 16 17  1  0
 31 32  1  0
  9 10  2  0
 32 33  1  0
 17 18  2  0
 33 34  2  0
  3  2  2  0
 34 35  1  0
 17 19  1  0
 35 36  2  0
  9 11  1  0
 36 37  1  0
 19 20  1  0
 37 38  2  0
 38 33  1  0
 36  2  1  0
  5  4  2  0
  2 39  1  0
M  END

><pIC50 value against TTDS00306>
7.85698519974591

><pIC50 value against TTDR00212>
8.16115090926274

$$$$

  CDK    9/16/09,9:56

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.0736  -14.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724  -15.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872  -15.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037  -15.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854  -14.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003  -14.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094  -13.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711  -13.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528  -13.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802  -12.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172  -14.1387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758  -14.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836  -15.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266  -15.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2389  -15.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0458  -16.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959  -15.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335  -14.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5272  -14.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4039  -15.5916    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3041  -16.8245    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5125  -17.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951  -16.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148  -17.0647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  2  0  0  0  0 
  3  4  2  0  0  0  0 
 13 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 13  1  0  0  0  0 
  9  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 16 21  1  0  0  0  0 
  8 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 21 23  2  0  0  0  0 
  7 11  1  0  0  0  0 
 21 24  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
5.59859945921846

><pIC50 value against TTDR00212>
8

$$$$

  SciTegic12131016252D

 21 22  0  0  0  0            999 V2000
    7.6744   -2.2692    0.0000 C   0  0
    7.6744   -3.0946    0.0000 N   0  0
    8.3875   -3.5012    0.0000 C   0  0
    9.1005   -3.0946    0.0000 C   0  0
    9.1005   -2.2692    0.0000 C   0  0
    8.3875   -1.8501    0.0000 C   0  0
    9.8131   -1.8564    0.0000 O   0  0
    9.8113   -3.5064    0.0000 S   0  0
   10.5273   -3.0967    0.0000 N   0  0
    9.3960   -4.2189    0.0000 O   0  0
   10.2216   -4.2189    0.0000 O   0  0
    6.9596   -3.5064    0.0000 C   0  0
    6.2435   -3.0967    0.0000 C   0  0
    6.2423   -2.2712    0.0000 O   0  0
    5.5286   -3.5084    0.0000 C   0  0
    4.8130   -3.1020    0.0000 C   0  0
    4.1028   -3.5130    0.0000 C   0  0
    4.1036   -4.3394    0.0000 C   0  0
    4.8204   -4.7530    0.0000 C   0  0
    5.5319   -4.3356    0.0000 C   0  0
    3.3892   -4.7562    0.0000 F   0  0
  3  4  2  0
  8 11  2  0
  4  5  1  0
  2 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  2  0
  5  7  2  0
 13 15  1  0
  1  2  1  0
 15 16  2  0
  4  8  1  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8 10  2  0
 18 21  1  0
M  END

><pIC50 value against TTDS00306>
6.96657624451305

><pIC50 value against TTDR00212>
7.48811663902113

$$$$

  SciTegic01161211242D

 16 16  0  0  0  0            999 V2000
   12.6458  -13.9125    0.0000 C   0  0  2  0  0  0
   12.6458  -14.7375    0.0000 C   0  0  2  0  0  0
   13.3579  -15.1458    0.0000 C   0  0  1  0  0  0
   14.0699  -14.7375    0.0000 C   0  0  2  0  0  0
   14.0699  -13.9125    0.0000 C   0  0  1  0  0  0
   13.3579  -13.4958    0.0000 O   0  0
   14.7855  -13.5021    0.0000 S   0  0
   15.4988  -13.9167    0.0000 N   0  0
   15.1917  -12.7833    0.0000 O   0  0
   14.3667  -12.7833    0.0000 O   0  0
   14.7837  -15.1510    0.0000 O   0  0
   13.3579  -15.9708    0.0000 O   0  0
   11.9302  -13.5021    0.0000 C   0  0
   11.9277  -12.6771    0.0000 O   0  0
   11.9320  -15.1510    0.0000 O   0  0
   11.2169  -13.9167    0.0000 O   0  0
  7  8  1  0
  1  6  1  0
  7  9  2  0
  2  3  1  0
  7 10  2  0
  3  4  1  0
  4 11  1  6
  4  5  1  0
  3 12  1  1
  5  6  1  0
  1 13  1  1
 13 14  1  0
  5  7  1  1
  2 15  1  6
  1  2  1  0
 13 16  2  0
M  END

><pIC50 value against TTDS00306>
5.4089353929735

><pIC50 value against TTDR00212>
5.34198860334289

$$$$

          11280715552D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    8.7449  -10.1310    0.0000 N   0  0  3  0  0  0           0  0  0
    9.4852  -10.4891    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0624   -9.8958    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6780   -9.1653    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8587   -9.3130    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0925   -8.4567    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9176   -8.4614    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3362   -7.7486    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1612   -7.7533    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9257   -7.0312    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5634   -8.4736    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3876   -8.4786    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8037   -7.7631    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3922   -7.0456    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5692   -7.0441    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0166  -10.5178    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0290  -11.3653    0.0000 C   0  0  2  0  0  0           0  0  0
    8.7454  -11.7758    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3126  -11.7758    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3126  -12.6007    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6002  -11.3653    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8838  -11.7758    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6002  -10.5402    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3126  -10.1256    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6286   -7.7656    0.0000 S   0  0  3  0  0  0           0  0  0
   15.4522   -7.7655    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6275   -8.5907    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6313   -6.9405    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8886  -10.1310    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8871   -9.3101    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5973   -8.8984    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1749  -10.5448    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 16  1  1  1     0  0
  7  8  1  0     0  0
  3  4  1  0     0  0
  8  9  1  0     0  0
  4  5  2  0     0  0
  8 10  2  0     0  0
  5  1  1  0     0  0
  9 11  2  0     0  0
 16 17  1  0     0  0
 17 18  1  6     0  0
 17 19  1  0     0  0
 19 20  1  1     0  0
 19 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 16 24  1  0     0  0
 11 12  1  0     0  0
 13 25  1  0     0  0
  4  6  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  2  0     0  0
  2  3  2  0     0  0
 25 28  2  0     0  0
 13 14  1  0     0  0
 23 29  1  1     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 15  9  1  0     0  0
 30 31  1  0     0  0
 29 32  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.14266750356873

><pIC50 value against TTDR00212>
8.13076828026902

$$$$

          11280715122D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    3.0667    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    0.3250    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4250    0.6333    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7292    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -0.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -0.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0125    0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2917    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500    1.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8500    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -0.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2917   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8458    1.4333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2833    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9958    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7208   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0000   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7208   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 16  1  0     0  0
 12  2  1  0     0  0
 13  8  2  0     0  0
 14 11  2  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 11  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 20  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.4089353929735

><pIC50 value against TTDR00212>
6.4089353929735

$$$$

  Mrv0541 04051115152D          

 23 24  0  0  0  0            999 V2000
   -0.5128    2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    4.0882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    3.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    3.2632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    2.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    3.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    2.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128   -0.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -0.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -1.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -2.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -2.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -1.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -3.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128   -2.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 20  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
8.48148606012211

><pIC50 value against TTDR00212>
8.3767507096021

$$$$

  SciTegic01161211222D

 23 25  0  0  0  0            999 V2000
   -5.4569    0.5664    0.0000 C   0  0
   -5.4580   -0.2606    0.0000 C   0  0
   -4.7436   -0.6731    0.0000 C   0  0
   -4.0276   -0.2601    0.0000 C   0  0
   -4.7454    0.9790    0.0000 C   0  0
   -4.0251    0.5713    0.0000 C   0  0
   -3.3158    0.9889    0.0000 C   0  0
   -3.3205    1.8160    0.0000 C   0  0
   -4.0409    2.2237    0.0000 C   0  0
   -4.7565    1.8043    0.0000 O   0  0
   -2.5987    0.5818    0.0000 O   0  0
   -2.6094    2.2334    0.0000 C   0  0
   -1.8924    1.8262    0.0000 N   0  0
   -1.1813    2.2437    0.0000 C   0  0
   -0.4663    1.8328    0.0000 C   0  0
    0.2444    2.2495    0.0000 C   0  0
    0.2389    3.0750    0.0000 C   0  0
   -0.4831    3.4820    0.0000 C   0  0
   -1.1909    3.0629    0.0000 C   0  0
    0.9495    3.4934    0.0000 S   0  0
    1.6670    3.0872    0.0000 N   0  0
    0.2291    3.9062    0.0000 O   0  0
    1.5284    4.0811    0.0000 O   0  0
  7 11  2  0
  8 12  1  0
  2  3  2  0
 12 13  2  0
  1  2  1  0
 13 14  1  0
  3  4  1  0
 14 15  2  0
  4  6  2  0
 15 16  1  0
  5  1  2  0
 16 17  2  0
  5 10  1  0
 17 18  1  0
  6  7  1  0
 18 19  2  0
 19 14  1  0
  7  8  1  0
 17 20  1  0
  8  9  2  0
 20 21  1  0
  9 10  1  0
 20 22  2  0
  5  6  1  0
 20 23  2  0
M  END

><pIC50 value against TTDS00306>
7.55284196865778

><pIC50 value against TTDR00212>
7.4089353929735

$$$$

  SciTegic05161214222D

 27 28  0  0  0  0            999 V2000
   13.6317  -20.4371    0.0000 C   0  0
   13.6305  -21.2645    0.0000 C   0  0
   14.3453  -21.6774    0.0000 C   0  0
   15.0618  -21.2640    0.0000 C   0  0
   15.0589  -20.4335    0.0000 C   0  0
   14.3435  -20.0244    0.0000 C   0  0
   15.7769  -21.6754    0.0000 S   0  0
   16.4907  -21.2618    0.0000 N   0  0
   15.3581  -22.3872    0.0000 O   0  0
   16.1831  -22.3872    0.0000 O   0  0
   11.4882  -20.0251    0.0000 N   0  0
   10.7738  -20.4378    0.0000 C   0  0
   10.0592  -20.0255    0.0000 N   0  0
   10.7740  -21.2628    0.0000 S   0  0
   10.0590  -19.2005    0.0000 C   0  0  2  0  0  0
   10.7768  -18.7837    0.0000 O   0  0
   10.7786  -17.9623    0.0000 C   0  0  1  0  0  0
   10.0659  -17.5461    0.0000 C   0  0  2  0  0  0
    9.3497  -17.9576    0.0000 C   0  0  1  0  0  0
    9.3462  -18.7852    0.0000 C   0  0  1  0  0  0
    8.6301  -19.1948    0.0000 O   0  0
    8.6365  -17.5428    0.0000 O   0  0
   10.0688  -16.7211    0.0000 O   0  0
   11.4945  -17.5524    0.0000 C   0  0
   12.2075  -17.9674    0.0000 O   0  0
   12.2027  -20.4375    0.0000 C   0  0
   12.9171  -20.0248    0.0000 C   0  0
 12 14  2  0
  4  7  1  0
 15 13  1  1
 15 16  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 10  2  0
 20 21  1  6
  2  3  1  0
 19 22  1  1
  5  6  2  0
 18 23  1  6
 11 12  1  0
 17 24  1  1
  6  1  1  0
 24 25  1  0
 12 13  1  0
 11 26  1  0
  1  2  2  0
 26 27  1  0
 27  1  1  0
M  END

><pIC50 value against TTDS00306>
6.96657624451305

><pIC50 value against TTDR00212>
8.01322826573375

$$$$

  SciTegic01161211222D

 26 28  0  0  0  0            999 V2000
   11.9707   -2.7900    0.0000 C   0  0
   11.9696   -3.6169    0.0000 C   0  0
   12.6839   -4.0295    0.0000 C   0  0
   13.3999   -3.6164    0.0000 C   0  0
   12.6821   -2.3775    0.0000 C   0  0
   13.4024   -2.7852    0.0000 C   0  0
   14.1117   -2.3675    0.0000 C   0  0
   14.1069   -1.5405    0.0000 C   0  0
   13.3866   -1.1328    0.0000 C   0  0
   12.6711   -1.5522    0.0000 O   0  0
   14.8287   -2.7746    0.0000 O   0  0
   14.8180   -1.1230    0.0000 C   0  0
   15.5350   -1.5302    0.0000 N   0  0
   16.2460   -1.1128    0.0000 C   0  0
   16.9630   -1.5199    0.0000 C   0  0
   17.6741   -1.1026    0.0000 C   0  0
   18.3909   -1.5141    0.0000 C   0  0
   19.1015   -1.0974    0.0000 C   0  0
   19.0960   -0.2720    0.0000 C   0  0
   18.3740    0.1349    0.0000 C   0  0
   17.6664   -0.2841    0.0000 C   0  0
   19.8066    0.1463    0.0000 S   0  0
   20.5240   -0.2598    0.0000 N   0  0
   19.2179    0.7371    0.0000 O   0  0
   20.3880    0.7371    0.0000 O   0  0
   12.6837   -4.8540    0.0000 C   0  0
  2  3  2  0
 12 13  2  0
  1  2  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  4  6  2  0
 15 16  1  0
  5  1  2  0
 16 17  2  0
  5 10  1  0
 17 18  1  0
  6  7  1  0
 18 19  2  0
  7  8  1  0
 19 20  1  0
  8  9  2  0
 20 21  2  0
 21 16  1  0
  9 10  1  0
 19 22  1  0
  5  6  1  0
 22 23  1  0
  7 11  2  0
 22 24  2  0
 22 25  2  0
  8 12  1  0
  3 26  1  0
M  END

><pIC50 value against TTDS00306>
7.22184874961636

><pIC50 value against TTDR00212>
7.35654732351381

$$$$

          11280715422D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    2.6000   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375    1.2708    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8792   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7250   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6125    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -2.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -2.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4375    2.0958    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8917   -3.1625    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3042   -5.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8792   -6.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4417   -5.6500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4375   -3.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7250    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9 11  2  0     0  0
 10 23  2  0     0  0
 11  8  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  9  1  0     0  0
 15  9  1  0     0  0
 16  2  1  0     0  0
 17  3  1  0     0  0
 18  4  1  0     0  0
 19  5  1  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22 25  2  0     0  0
 23 26  1  0     0  0
 24 14  1  0     0  0
 25 24  1  0     0  0
 26 24  2  0     0  0
  6  7  2  0     0  0
 10 22  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.72124639904717

><pIC50 value against TTDR00212>
7.74472749489669

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDS00306>
7.30277065724028

><pIC50 value against TTDR00212>
7.22767829327708

$$$$

  SciTegic05161214222D

 59 61  0  0  0  0            999 V2000
   -1.2210  -13.5684    0.0000 N   0  0
   -1.2213  -12.7434    0.0000 C   0  0  2  0  0  0
   -0.5046  -12.3245    0.0000 O   0  0
   -0.5019  -11.5049    0.0000 C   0  0  1  0  0  0
   -1.2151  -11.0868    0.0000 C   0  0  2  0  0  0
   -1.9336  -11.4977    0.0000 C   0  0  1  0  0  0
   -1.9347  -12.3267    0.0000 C   0  0  1  0  0  0
   -2.6530  -12.7348    0.0000 O   0  0
   -2.6475  -11.0818    0.0000 O   0  0
   -1.2148  -10.2618    0.0000 O   0  0
    0.2120  -11.0921    0.0000 C   0  0
    0.9257  -11.5084    0.0000 O   0  0
   -3.3664  -12.3221    0.0000 C   0  0
   -4.0806  -12.7302    0.0000 O   0  0
   -3.3613  -11.4971    0.0000 C   0  0
   -2.6435  -10.2568    0.0000 C   0  0
    0.9213  -12.3334    0.0000 C   0  0
    1.6349  -12.7497    0.0000 C   0  0
    0.2074  -12.7421    0.0000 O   0  0
   -1.9257   -9.8477    0.0000 O   0  0
   -3.3574   -9.8450    0.0000 C   0  0
   -0.4968   -9.8532    0.0000 C   0  0  2  0  0  0
    0.2114  -10.2683    0.0000 O   0  0
    0.9262   -9.8607    0.0000 C   0  0  1  0  0  0
    0.9329   -9.0394    0.0000 C   0  0  1  0  0  0
    0.2195   -8.6198    0.0000 C   0  0  1  0  0  0
   -0.5006   -9.0298    0.0000 C   0  0  1  0  0  0
   -1.2149   -8.6146    0.0000 O   0  0
    0.2241   -7.7948    0.0000 O   0  0
    1.6492   -8.6307    0.0000 O   0  0
    1.6375  -10.2811    0.0000 C   0  0
    1.6325  -11.1061    0.0000 O   0  0
   -1.2126   -9.4407    0.0000 H   0  0
   -1.2125   -7.7896    0.0000 C   0  0
   -1.9258   -7.3750    0.0000 C   0  0
   -0.4969   -7.3792    0.0000 O   0  0
    0.9408   -7.3862    0.0000 C   0  0
    0.9453   -6.5612    0.0000 O   0  0
    1.6530   -7.8026    0.0000 C   0  0
    2.3615   -9.0468    0.0000 C   0  0
    3.0781   -8.6379    0.0000 O   0  0
    2.3574   -9.8718    0.0000 C   0  0
    2.3444  -11.5229    0.0000 C   0  0
    2.3395  -12.3479    0.0000 O   0  0
    3.0614  -11.1147    0.0000 C   0  0
    0.9696  -16.4110    0.0000 C   0  0
    0.9365  -17.2353    0.0000 S   0  0
    1.6339  -17.6761    0.0000 N   0  0
    0.1117  -17.1941    0.0000 O   0  0
    0.4941  -17.9251    0.0000 O   0  0
    0.2076  -13.5373    0.0000 N   0  0
   -0.4977  -13.9652    0.0000 C   0  0
   -0.4798  -14.7900    0.0000 S   0  0
    0.9279  -13.9383    0.0000 C   0  0
    0.9408  -14.7632    0.0000 C   0  0
    0.2315  -15.1854    0.0000 C   0  0
    0.2441  -16.0095    0.0000 C   0  0
    1.6757  -15.9835    0.0000 C   0  0
    1.6597  -15.1608    0.0000 C   0  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 26 29  1  1
 25 30  1  1
 24 31  1  1
 31 32  1  0
 22 33  1  6
 28 34  1  0
  2  1  1  1
 34 35  1  0
  2  3  1  0
 34 36  2  0
  2  7  1  0
 29 37  1  0
  3  4  1  0
 37 38  2  0
  4  5  1  0
 37 39  1  0
  5  6  1  0
 30 40  1  0
  6  7  1  0
 40 41  2  0
  7  8  1  6
 40 42  1  0
  6  9  1  1
 32 43  1  0
  5 10  1  6
 43 44  2  0
  4 11  1  1
 43 45  1  0
 11 12  1  0
  8 13  1  0
 46 47  1  0
 13 14  2  0
 47 48  1  0
 13 15  1  0
 47 49  2  0
  9 16  1  0
 47 50  2  0
 12 17  1  0
 17 18  1  0
 51 52  1  0
 52  1  1  0
 17 19  2  0
 52 53  2  0
 16 20  2  0
 54 51  1  0
 16 21  1  0
 54 55  1  0
 22 10  1  0
 55 56  2  0
 22 23  1  0
 56 57  1  0
 57 46  2  0
 22 27  1  0
 46 58  1  0
 23 24  1  0
 58 59  2  0
 59 55  1  0
M  END

><pIC50 value against TTDS00306>
6.4089353929735

><pIC50 value against TTDR00212>
8.13076828026902

$$$$

  SciTegic01161211252D

 19 20  0  0  0  0            999 V2000
   -4.9514   -9.3791    0.0000 C   0  0
   -4.9526  -10.2065    0.0000 N   0  0
   -4.2378  -10.6194    0.0000 C   0  0
   -3.5213  -10.2060    0.0000 C   0  0
   -3.5242   -9.3755    0.0000 C   0  0
   -4.2396   -8.9664    0.0000 C   0  0
   -2.8113   -8.9603    0.0000 O   0  0
   -2.8062  -10.6174    0.0000 S   0  0
   -2.0924  -10.2038    0.0000 N   0  0
   -3.2250  -11.3292    0.0000 O   0  0
   -2.4000  -11.3292    0.0000 O   0  0
   -2.8144   -8.1353    0.0000 C   0  0
   -2.0997   -7.7249    0.0000 C   0  0
   -2.1025   -6.9007    0.0000 C   0  0
   -2.8190   -6.4901    0.0000 C   0  0
   -3.5343   -6.9097    0.0000 C   0  0
   -3.5280   -7.7326    0.0000 C   0  0
   -2.8261   -5.6625    0.0000 C   0  0
   -2.8303   -4.8375    0.0000 N   0  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  4  8  1  0
 16 17  2  0
 17 12  1  0
  8  9  1  0
 18 19  3  0
 15 18  1  0
M  END

><pIC50 value against TTDS00306>
7.02456819149074

><pIC50 value against TTDR00212>
8.20065945054642

$$$$

  SciTegic11161111432D

 29 29  0  0  0  0            999 V2000
    2.3542   -5.7750    0.0000 O   0  0
    2.7708   -6.4917    0.0000 S   0  0
    3.1832   -5.7725    0.0000 O   0  0
   -3.6583  -11.8542    0.0000 N   0  0
   -2.9439  -11.4417    0.0000 C   0  0  2  0  0  0
   -2.2294  -11.8542    0.0000 C   0  0
   -1.5149  -11.4417    0.0000 O   0  0
   -2.2294  -12.6792    0.0000 O   0  0
   -2.9439  -10.6167    0.0000 C   0  0
   -2.2294  -10.2042    0.0000 C   0  0
   -2.2294   -9.3792    0.0000 C   0  0
   -1.5149   -8.9667    0.0000 C   0  0
   -1.5149   -8.1417    0.0000 N   0  0
   -0.8005   -7.7292    0.0000 C   0  0
   -0.8005   -6.9042    0.0000 S   0  0
   -0.0860   -8.1417    0.0000 N   0  0
    0.6285   -7.7292    0.0000 C   0  0
   -2.9439  -13.0917    0.0000 B   0  0
   -2.9439  -13.9167    0.0000 C   0  0
   -3.6583  -12.6792    0.0000 C   0  0
   -4.3728  -13.0917    0.0000 C   0  0
   -3.6583  -14.3292    0.0000 C   0  0
    1.3428   -8.1440    0.0000 C   0  0
    2.0568   -7.7322    0.0000 C   0  0
    2.0573   -6.9063    0.0000 C   0  0
    1.3378   -6.4940    0.0000 C   0  0
    0.6267   -6.9082    0.0000 C   0  0
    3.4862   -6.9044    0.0000 N   0  0
    1.3416   -8.9690    0.0000 Cl  0  0
  4  5  1  0
 14 16  1  0
  5  9  1  1
 16 17  1  0
  3  2  2  0
  8 18  1  0
  9 10  1  0
 18 19  1  0
  5  6  1  0
 18 20  1  0
 10 11  1  0
 20 21  1  0
 19 22  1  0
 11 12  1  0
 17 23  2  0
  6  7  2  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
  2  1  2  0
 25 26  1  0
 13 14  1  0
 26 27  2  0
 27 17  1  0
 25  2  1  0
  6  8  1  0
  2 28  1  0
 14 15  2  0
 23 29  1  0
M  END

><pIC50 value against TTDS00306>
6.45469288353418

><pIC50 value against TTDR00212>
7.10790539730952

$$$$

          11280715422D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    4.0167   -2.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7292  -11.6250    0.0000 N   0  3  0  0  0  0           0  0  0
    2.5875   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -8.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -9.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0167   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125  -11.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292  -12.4500    0.0000 O   0  5  0  0  0  0           0  0  0
    1.8667   -9.9750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4417  -11.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -7.4917    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0167   -2.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875  -10.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -7.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042  -10.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917  -11.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -9.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792  -11.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542  -10.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -8.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -9.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0125   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3 16  2  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 18  2  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  2  2  0     0  0
 13  3  1  0     0  0
 14  1  1  0     0  0
 15 11  1  0     0  0
 16 28  1  0     0  0
 17 19  2  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 15  2  0     0  0
 21  6  1  0     0  0
 22  6  2  0     0  0
 23 11  1  0     0  0
 24 22  1  0     0  0
 25 21  2  0     0  0
 26 24  2  0     0  0
 27  5  1  0     0  0
 28 30  1  0     0  0
 29 27  1  0     0  0
 30 26  1  0     0  0
 26 25  1  0     0  0
  7 17  1  0     0  0
M  CHG  2   2   1  10  -1
M  END

><pIC50 value against TTDS00306>
7.85387196432176

><pIC50 value against TTDR00212>
8.30980391997149

$$$$

  SciTegic01161211262D

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

><pIC50 value against TTDS00306>
8.14874165128093

><pIC50 value against TTDR00212>
8.05060999335509

$$$$

  SciTegic05161214222D

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

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR00212>
8.13667713987954

$$$$

  Mrv0541 04051115152D          

 13 12  0  0  0  0            999 V2000
   -1.2498   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932   -0.5360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -0.1235    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913    0.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    0.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  2  0  0  0  0
  8  4  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
8.58502665202918

><pIC50 value against TTDR00212>
8.15490195998574

$$$$

          11280715122D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
6.2839966563652

><pIC50 value against TTDR00212>
6.2839966563652

$$$$

          11280714522D 1   1.00000     0.00000     0

 47 48  0     0  0            999 V2000
   11.9125   -1.7750    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8917   -2.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4042   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4000   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8750   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2292   -2.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6042   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5667   -3.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -2.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8292   -1.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3125   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4292   -1.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3667   -2.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7917   -3.0125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5250   -3.0125    0.0000 N   0  0  3  0  0  0           0  0  0
   10.3542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8000   -1.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0542   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3125   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7917   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -3.0125    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1625   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8292   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1500   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4125   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3667   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  8  2  0     0  0
  4  1  1  0     0  0
  5 14  1  0     0  0
  6 26  1  0     0  0
  7  4  2  0     0  0
  8 23  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  6  1  0     0  0
 14 22  1  0     0  0
 15 31  1  0     0  0
 16 32  1  0     0  0
 17 34  1  0     0  0
 18  1  1  0     0  0
 19  2  1  0     0  0
 20 27  1  0     0  0
 21 35  1  0     0  0
 22  7  1  0     0  0
 23 13  1  0     0  0
 24  6  2  0     0  0
 25  5  2  0     0  0
 26 21  1  0     0  0
 27  5  1  0     0  0
 28 16  2  0     0  0
 29 17  2  0     0  0
 30 15  2  0     0  0
 31 20  1  0     0  0
 32 21  1  0     0  0
 33 41  1  0     0  0
 34 33  1  0     0  0
 35 40  1  0     0  0
 36 20  1  0     0  0
 37 16  1  0     0  0
 38 15  1  0     0  0
 39 17  1  0     0  0
 40 33  1  0     0  0
 41 36  1  0     0  0
 42  4  1  0     0  0
 43 45  2  0     0  0
 44 42  2  0     0  0
 45 47  1  0     0  0
 46 44  1  0     0  0
 47 23  2  0     0  0
 22 46  2  0     0  0
 43  3  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.16115090926274

><pIC50 value against TTDR00212>
8.16749108729376

$$$$

  SciTegic01161211233D

 27 29  0  0  0  0            999 V2000
   13.5083  -14.9266    0.0000 C   0  0
   13.5061  -15.7516    0.0000 C   0  0
   14.2209  -16.1660    0.0000 C   0  0
   14.9378  -15.7554    0.0000 C   0  0
   14.9400  -14.9304    0.0000 C   0  0
   14.2253  -14.5160    0.0000 C   0  0
   11.3572  -18.6347    0.0000 C   0  0
   11.3551  -19.4597    0.0000 C   0  0
   12.0657  -19.8741    0.0000 C   0  0
   12.0700  -18.2241    0.0000 C   0  0
   12.7848  -18.6385    0.0000 C   0  0
   12.7826  -19.4635    0.0000 C   0  0
   13.4932  -19.8778    0.0000 O   0  0
   14.2102  -19.4672    0.0000 C   0  0
   14.2124  -18.6422    0.0000 C   0  0
   13.4976  -18.2278    0.0000 C   0  0
   14.9250  -19.8816    0.0000 O   0  0
   13.4998  -17.4028    0.0000 C   0  0
   12.7892  -16.9885    0.0000 C   0  0
   12.0722  -17.3991    0.0000 O   0  0
   10.6392  -19.8697    0.0000 O   0  0
    9.9261  -19.4547    0.0000 C   0  0
   14.2274  -13.6910    0.0000 S   0  0
   14.2228  -12.8655    0.0000 N   0  0
   15.0524  -13.6898    0.0000 O   0  0
   13.4024  -13.6928    0.0000 O   0  0
   12.7913  -16.1635    0.0000 N   0  0
  1  2  1  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  1  0
  2  3  2  0
  6 23  1  0
  3  4  1  0
 23 24  1  0
  4  5  2  0
 23 25  2  0
  5  6  1  0
 23 26  2  0
  6  1  2  0
 19 27  1  0
 27  2  1  0
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR00212>
7.25963731050576

$$$$

  SciTegic05161214222D

 37 39  0  0  0  0            999 V2000
   11.9569  -22.5831    0.0000 C   0  0
   11.9594  -23.4065    0.0000 C   0  0
   12.6708  -23.8190    0.0000 C   0  0
   13.3886  -23.4058    0.0000 C   0  0
   13.3843  -22.5776    0.0000 C   0  0
   12.6680  -22.1707    0.0000 C   0  0
   11.2460  -22.1714    0.0000 N   0  0
   10.5312  -22.5836    0.0000 C   0  0
    9.8201  -22.1719    0.0000 N   0  0
   10.5315  -23.4076    0.0000 S   0  0
   14.1005  -23.8202    0.0000 S   0  0
   14.8144  -23.4066    0.0000 N   0  0
   13.6831  -24.5270    0.0000 O   0  0
   14.5070  -24.5270    0.0000 O   0  0
    9.8198  -21.3479    0.0000 C   0  0  2  0  0  0
   10.5358  -20.9295    0.0000 O   0  0
   10.5385  -20.1110    0.0000 C   0  0  1  0  0  0
    9.8260  -19.6934    0.0000 C   0  0  2  0  0  0
    9.1086  -20.1038    0.0000 C   0  0  1  0  0  0
    9.1075  -20.9318    0.0000 C   0  0  1  0  0  0
    8.3899  -21.3393    0.0000 O   0  0
    8.3955  -19.6884    0.0000 O   0  0
    9.8263  -18.8694    0.0000 O   0  0
   11.2514  -19.6987    0.0000 C   0  0
   11.9642  -20.1145    0.0000 O   0  0
   10.5436  -18.4613    0.0000 C   0  0  1  0  0  0
   11.2507  -18.8758    0.0000 O   0  0
   11.9647  -18.4689    0.0000 C   0  0  1  0  0  0
   11.9715  -17.6485    0.0000 C   0  0  2  0  0  0
   11.2589  -17.2293    0.0000 C   0  0  1  0  0  0
   10.5398  -17.6389    0.0000 C   0  0  1  0  0  0
    9.8262  -17.2242    0.0000 O   0  0
   11.2634  -16.4055    0.0000 O   0  0
   12.6868  -17.2404    0.0000 O   0  0
   12.6752  -18.8887    0.0000 C   0  0
   12.6702  -19.7127    0.0000 O   0  0
    9.8285  -18.0492    0.0000 H   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
 15  9  1  1
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 19 22  1  1
 18 23  1  6
 17 24  1  1
 24 25  1  0
 26 23  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 30 33  1  1
 29 34  1  6
 28 35  1  1
 35 36  1  0
 26 37  1  1
M  END

><pIC50 value against TTDS00306>
8.1249387366083

><pIC50 value against TTDR00212>
6.52287874528034

$$$$

  SciTegic01161211252D

 37 38  0  0  0  0            999 V2000
   -0.0264  -17.3068    0.0000 C   0  0
   -0.0276  -18.1342    0.0000 C   0  0
    0.6871  -18.5469    0.0000 C   0  0
    1.4036  -18.1337    0.0000 C   0  0
    1.4007  -17.3032    0.0000 C   0  0
    0.6853  -16.8941    0.0000 C   0  0
   -0.7409  -16.8946    0.0000 C   0  0
   -1.4553  -17.3071    0.0000 N   0  0
    2.1186  -18.5450    0.0000 S   0  0
    2.8324  -18.1314    0.0000 N   0  0
    1.6999  -19.2567    0.0000 O   0  0
    2.5248  -19.2567    0.0000 O   0  0
   -2.1697  -16.8949    0.0000 S   0  0
   -2.8841  -17.3075    0.0000 C   0  0  2  0  0  0
   -3.6000  -16.8881    0.0000 O   0  0
   -4.3121  -17.2972    0.0000 C   0  0  1  0  0  0
   -4.3162  -18.1225    0.0000 C   0  0  1  0  0  0
   -3.6019  -18.5369    0.0000 C   0  0  1  0  0  0
   -2.8835  -18.1262    0.0000 C   0  0  1  0  0  0
   -2.1698  -18.5398    0.0000 O   0  0
   -5.0321  -18.5324    0.0000 O   0  0
   -3.6045  -19.3619    0.0000 O   0  0
   -5.0252  -16.8822    0.0000 C   0  0
   -5.7450  -18.1174    0.0000 C   0  0
   -6.4629  -18.5273    0.0000 C   0  0
   -5.7421  -17.2925    0.0000 O   0  0
   -4.3202  -19.7721    0.0000 C   0  0
   -4.3228  -20.5970    0.0000 C   0  0
   -5.0334  -19.3574    0.0000 O   0  0
   -2.1712  -19.3648    0.0000 C   0  0
   -1.4575  -19.7785    0.0000 C   0  0
   -2.8864  -19.7760    0.0000 O   0  0
   -5.0222  -16.0572    0.0000 O   0  0
   -5.8537  -16.8778    0.0000 O   0  0
   -4.3063  -15.6474    0.0000 C   0  0
   -1.7623  -16.1778    0.0000 O   0  0
   -2.5873  -16.1778    0.0000 O   0  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  6
  9 10  1  0
 17 21  1  1
  2  3  1  0
 18 22  1  1
  9 11  2  0
 16 23  1  1
  5  6  2  0
 21 24  1  0
  9 12  2  0
 24 25  1  0
  6  1  1  0
 24 26  2  0
  8 13  1  0
 22 27  1  0
  1  2  2  0
 27 28  1  0
 14 13  1  1
 27 29  2  0
 14 15  1  0
 20 30  1  0
  1  7  1  0
 30 31  1  0
  3  4  2  0
 30 32  2  0
  7  8  1  0
 23 33  1  0
 23 34  2  0
  4  9  1  0
 33 35  1  0
 14 19  1  0
 13 36  2  0
 15 16  1  0
 13 37  2  0
M  END

><pIC50 value against TTDS00306>
7.18177410638604

><pIC50 value against TTDR00212>
8.0087739243075

$$$$

  SciTegic12011113542D

 33 34  0  0  0  0            999 V2000
   20.9570   -0.2526    0.0000 O   0  0
   20.5463   -0.9727    0.0000 S   0  0
   21.3752   -0.9684    0.0000 O   0  0
   18.3993    0.2515    0.0000 C   0  0
   18.4005   -0.5780    0.0000 C   0  0
   19.1166   -0.9861    0.0000 C   0  0
   19.8296   -0.5693    0.0000 C   0  0
   19.8219    0.2600    0.0000 C   0  0
   19.1053    0.6644    0.0000 C   0  0
   20.5531   -1.8015    0.0000 N   0  0
   14.1152    0.2334    0.0000 C   0  0
   14.1141   -0.5940    0.0000 N   0  0
   14.8289   -1.0069    0.0000 C   0  0
   15.5453   -0.5935    0.0000 N   0  0
   15.5425    0.2370    0.0000 C   0  0
   14.8271    0.6461    0.0000 N   0  0
   13.4007    0.6457    0.0000 N   0  0
   12.6863    0.2330    0.0000 C   0  0
   11.9717    0.6454    0.0000 C   0  0
   11.2574    0.2327    0.0000 O   0  0
   11.9715    1.4704    0.0000 O   0  0
   14.8287   -1.8319    0.0000 N   0  0
   14.1141   -2.2442    0.0000 C   0  0
   14.1139   -3.0692    0.0000 C   0  0
   13.3993   -3.4815    0.0000 O   0  0
   14.8283   -3.4819    0.0000 O   0  0
   16.2554    0.6522    0.0000 N   0  0
   16.9714    0.2424    0.0000 C   0  0
   17.6843    0.6576    0.0000 C   0  0
   12.6865   -0.5920    0.0000 C   0  0
   11.9721   -1.0046    0.0000 O   0  0
   13.3997   -1.8315    0.0000 C   0  0
   12.6852   -2.2438    0.0000 O   0  0
  8  9  2  0
 11 17  1  0
  9  4  1  0
 17 18  1  0
  7  2  1  0
 18 19  1  0
  3  2  2  0
 19 20  1  0
  2 10  1  0
 19 21  2  0
  5  6  1  0
 13 22  1  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
  6  7  2  0
 24 25  1  0
 12 13  1  0
 24 26  2  0
  2  1  2  0
 15 27  1  0
 13 14  2  0
 27 28  1  0
  7  8  1  0
 28 29  1  0
 29  4  1  0
 14 15  1  0
 18 30  1  0
  4  5  2  0
 30 31  1  0
 15 16  2  0
 23 32  1  0
 16 11  1  0
 32 33  1  0
M  END

><pIC50 value against TTDS00306>
6.28650945690606

><pIC50 value against TTDR00212>
8.14874165128093

$$$$

  Mrv0541 04051115152D          

 19 20  0  0  0  0            999 V2000
    1.4415    1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    2.3585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    2.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    1.9460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685    1.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    0.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -0.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -0.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163   -0.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163   -1.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -3.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038   -3.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
6.6458915608526

><pIC50 value against TTDR00212>
8.15490195998574

$$$$

  SciTegic01161211252D

 27 29  0  0  0  0            999 V2000
   15.9146  -23.7323    0.0000 C   0  0
   15.9134  -24.5601    0.0000 N   0  0
   16.6286  -24.9731    0.0000 C   0  0
   17.3454  -24.5596    0.0000 C   0  0
   17.3425  -23.7287    0.0000 C   0  0
   16.6268  -23.3193    0.0000 C   0  0
   18.0608  -24.9712    0.0000 S   0  0
   18.7750  -24.5573    0.0000 N   0  0
   17.6418  -25.6832    0.0000 O   0  0
   18.4672  -25.6832    0.0000 O   0  0
   18.0558  -23.3133    0.0000 N   0  0
   18.7722  -23.7233    0.0000 N   0  0
   19.4854  -23.3079    0.0000 C   0  0
   20.2002  -23.7213    0.0000 S   0  0
   20.1889  -22.0705    0.0000 S   0  0
   19.4791  -22.4876    0.0000 N   0  0
   20.9103  -22.4803    0.0000 C   0  0
   20.9117  -23.3053    0.0000 C   0  0
   21.6257  -23.7148    0.0000 C   0  0
   22.3388  -23.3004    0.0000 C   0  0
   22.3334  -22.4723    0.0000 C   0  0
   21.6188  -22.0666    0.0000 C   0  0
   23.0453  -22.0547    0.0000 C   0  0
   23.0555  -23.7098    0.0000 Cl  0  0
   19.7679  -21.3520    0.0000 O   0  0
   20.5933  -21.3520    0.0000 O   0  0
   23.7552  -21.6354    0.0000 N   0  0
  1  2  2  0
 13 14  1  0
 14 18  1  0
  4  7  1  0
 17 15  1  0
  3  4  2  0
 15 16  1  0
 16 13  2  0
  7  8  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  7 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
  5 11  1  0
 21 23  1  0
  5  6  2  0
 20 24  1  0
 11 12  1  0
 15 25  2  0
  6  1  1  0
 15 26  2  0
 12 13  1  0
 23 27  3  0
M  END

><pIC50 value against TTDS00306>
7.05403929642243

><pIC50 value against TTDR00212>
8.46852108295774

$$$$

          11280715432D 1   1.00000     0.00000     0

 22 20  0     0  0            999 V2000
    5.9554   -5.1271    0.0000 S   0  0  3  0  0  0           0  0  0
    0.2308   -6.7959    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9491   -6.3895    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2422   -5.5418    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4856   -6.3817    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3701   -5.8403    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5408   -4.4139    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9434   -5.5590    0.0000 S   0  0  0  0  0  0           0  0  0
    6.6686   -4.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4810   -5.5565    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6638   -6.7981    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5275   -5.1332    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2458   -6.3687    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8143   -5.5478    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5326   -6.7834    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8158   -6.3711    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9196   -6.3840    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3878   -6.3771    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2026   -6.7913    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1025   -6.7858    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -8.1250    0.0000 Na  0  3  0  0  0  0           0  0  0
    3.5625   -8.0459    0.0000 Cl  0  5  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  1  1  0     0  0
 10  5  2  0     0  0
 11 18  1  0     0  0
 12  4  1  0     0  0
 13  4  2  0     0  0
 14 12  2  0     0  0
 15 13  1  0     0  0
 16 15  2  0     0  0
 17 19  1  0     0  0
 18 20  1  0     0  0
 19  5  1  0     0  0
 20 16  1  0     0  0
 14 16  1  0     0  0
M  CHG  2  21   1  22  -1
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR00212>
8.69897000433602

$$$$

  SciTegic12011114242D

 18 18  0  0  0  0            999 V2000
   -0.7765   -4.0294    0.0000 C   0  0
   -0.7777   -4.8568    0.0000 N   0  0
   -0.0628   -5.2698    0.0000 C   0  0
    0.6537   -4.8563    0.0000 C   0  0
    0.6508   -4.0258    0.0000 C   0  0
   -0.0646   -3.6166    0.0000 C   0  0
    1.3608   -3.6118    0.0000 N   0  3
    2.0771   -4.0234    0.0000 C   0  0
    2.7896   -3.6088    0.0000 C   0  0
    2.7869   -2.7830    0.0000 C   0  0
    2.0658   -2.3733    0.0000 C   0  0
    1.3563   -2.7902    0.0000 C   0  0
    1.3689   -5.2678    0.0000 S   0  0
    1.3702   -6.0928    0.0000 N   0  0
    1.7751   -4.5503    0.0000 O   0  0
    2.1918   -5.2671    0.0000 O   0  0
    0.6391   -2.3824    0.0000 C   0  0
    2.6252   -4.6378    0.0000 Cl  0  5
  8  9  1  0
  1  2  2  0
  9 10  2  0
  4  5  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  7  1  0
  5  6  2  0
  4 13  1  0
  6  1  1  0
 13 14  1  0
  2  3  1  0
 13 15  2  0
 13 16  2  0
  7  8  2  0
 12 17  1  0
  3  4  2  0
M  CHG  2   7   1  18  -1
M  END

><pIC50 value against TTDS00306>
6.47366072261016

><pIC50 value against TTDR00212>
8.08618614761628

$$$$

  Mrv0541 04051115152D          

 14 15  0  0  0  0            999 V2000
    2.7514   -0.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225   -0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766   -0.5358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    0.1317    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    0.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    0.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -0.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766    0.7991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080    0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
 12  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR00212>
8.43179827593301

$$$$

  SciTegic12131016252D

 20 22  0  0  0  0            999 V2000
   -2.9551  -19.1262    0.0000 C   0  0
   -3.6708  -18.7155    0.0000 N   0  0
   -4.3852  -19.1308    0.0000 C   0  0
   -4.3845  -19.9572    0.0000 N   0  0
   -2.2403  -17.8847    0.0000 C   0  0
   -2.2403  -18.7103    0.0000 N   0  0
   -1.5313  -19.1210    0.0000 C   0  0
   -0.8182  -18.7103    0.0000 C   0  0
   -0.8182  -17.8847    0.0000 C   0  0
   -1.5313  -17.4698    0.0000 C   0  0
   -0.1016  -17.4761    0.0000 O   0  0
   -0.1034  -19.1262    0.0000 S   0  0
    0.6128  -18.7123    0.0000 N   0  0
   -0.5185  -19.8387    0.0000 O   0  0
    0.3070  -19.8387    0.0000 O   0  0
   -3.4930  -21.1703    0.0000 N   0  0
   -2.6734  -21.2544    0.0000 C   0  0
   -2.3415  -20.5006    0.0000 N   0  0
   -2.9519  -19.9533    0.0000 C   0  0
   -3.6652  -20.3646    0.0000 C   0  0
  8  9  1  0
  9 10  1  0
  5  6  1  0
  9 11  2  0
  8 12  1  0
  2  3  2  0
 12 13  1  0
  1  2  1  0
 12 14  2  0
  3  4  1  0
 12 15  2  0
  6  1  1  0
 19 20  1  0
  4 20  2  0
 19  1  2  0
 17 18  2  0
  5 10  2  0
  6  7  1  0
  7  8  2  0
 16 17  1  0
 18 19  1  0
 20 16  1  0
M  END

><pIC50 value against TTDS00306>
7.02227639471115

><pIC50 value against TTDR00212>
6.94692155651658

$$$$

  SciTegic12011114242D

 22 24  0  0  0  0            999 V2000
    5.7520  -10.0716    0.0000 C   0  0
    5.7508  -10.8976    0.0000 N   0  0
    6.4645  -11.3099    0.0000 C   0  0
    6.4627   -9.6595    0.0000 C   0  0
    7.1770  -10.0679    0.0000 C   0  0
    7.1804  -10.8951    0.0000 C   0  0
    7.8945  -11.3035    0.0000 S   0  0
    8.6097  -10.8892    0.0000 N   0  0
    7.8877   -9.6492    0.0000 N   0  0
    8.6040  -10.0596    0.0000 C   0  0
    9.3138   -9.6468    0.0000 C   0  0
    9.3133   -8.8218    0.0000 C   0  0
    8.5971   -8.4113    0.0000 C   0  0
    7.8811   -8.8258    0.0000 C   0  0
    7.4757  -12.0144    0.0000 O   0  0
    8.2994  -12.0144    0.0000 O   0  0
   10.0259   -8.4085    0.0000 O   0  0
   10.7401   -8.8191    0.0000 C   0  0
   10.0279  -10.0574    0.0000 S   0  0
   10.0294  -10.8811    0.0000 N   0  0
   10.2381   -9.2562    0.0000 O   0  0
   10.8496  -10.0550    0.0000 O   0  0
  5  6  1  0
  2  3  1  0
  3  6  2  0
  9 14  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  1  2  2  0
  7 15  2  0
  5  9  1  0
  7 16  2  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 11 19  1  0
  9 10  1  0
 19 20  1  0
  5  4  2  0
 19 21  2  0
  4  1  1  0
 19 22  2  0
M  END

><pIC50 value against TTDS00306>
7.04575749056067

><pIC50 value against TTDR00212>
8.10790539730952

$$$$

  SciTegic12011113542D

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

><pIC50 value against TTDS00306>
6.44855000202713

><pIC50 value against TTDR00212>
6.60554831917378

$$$$

  SciTegic01161211242D

 27 28  0  0  0  0            999 V2000
   -2.2149  -20.6562    0.0000 C   0  0  2  0  0  0
   -1.4997  -21.0674    0.0000 C   0  0  2  0  0  0
   -0.7908  -20.6537    0.0000 C   0  0  1  0  0  0
   -0.7899  -19.8329    0.0000 C   0  0  2  0  0  0
   -1.5051  -19.4217    0.0000 C   0  0  1  0  0  0
   -2.2212  -19.8313    0.0000 O   0  0
   -1.5041  -18.5967    0.0000 S   0  0
   -0.7892  -18.1850    0.0000 N   0  0
   -1.9248  -17.8864    0.0000 O   0  0
   -2.3360  -18.6015    0.0000 O   0  0
   -0.0755  -19.4202    0.0000 O   0  0
   -0.0756  -21.0650    0.0000 O   0  0
   -2.9275  -21.0721    0.0000 C   0  0
   -3.6439  -20.6629    0.0000 O   0  0
   -1.4971  -21.8909    0.0000 O   0  0
   -3.6417  -22.3042    0.0000 C   0  0  2  0  0  0
   -3.6417  -23.1292    0.0000 C   0  0  2  0  0  0
   -2.9296  -23.5375    0.0000 C   0  0  1  0  0  0
   -2.2176  -23.1292    0.0000 C   0  0  2  0  0  0
   -2.2176  -22.3042    0.0000 C   0  0  2  0  0  0
   -2.9296  -21.8875    0.0000 O   0  0
   -1.5038  -23.5427    0.0000 O   0  0
   -2.9296  -24.3625    0.0000 O   0  0
   -4.3573  -21.8938    0.0000 C   0  0
   -4.3598  -21.0688    0.0000 O   0  0
   -4.3555  -23.5427    0.0000 O   0  0
   -2.2250  -21.4792    0.0000 H   0  0
 13 14  1  0
  5  7  1  1
  2 15  1  6
 16 17  1  0
  1  2  1  0
  7  8  1  0
  1  6  1  0
  7  9  2  0
  2  3  1  0
  7 10  2  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3  4  1  0
 19 22  1  6
  4 11  1  6
 18 23  1  1
  4  5  1  0
 16 24  1  1
  3 12  1  1
 24 25  1  0
  5  6  1  0
 17 26  1  6
 20 15  1  0
  1 13  1  1
 20 27  1  1
M  END

><pIC50 value against TTDS00306>
5.38721614328026

><pIC50 value against TTDR00212>
5.31515463835559

$$$$

  SciTegic12011113442D

 28 28  0  0  0  0            999 V2000
   13.8875   -0.3667    0.0000 O   0  0
   13.4792    0.3458    0.0000 S   0  0
   13.0663   -0.3640    0.0000 O   0  0
   12.7673    0.7570    0.0000 N   0  0
   12.7673   -0.8980    0.0000 O   0  0
   11.3333   -1.7256    0.0000 O   0  0
    9.9034   -0.8981    0.0000 O   0  0
   11.3332    0.7570    0.0000 O   0  0
   12.0544    0.3453    0.0000 C   0  0  2  0  0  0
   12.0544   -0.4822    0.0000 C   0  0  1  0  0  0
   11.3332   -0.8981    0.0000 C   0  0  2  0  0  0
   10.6205   -0.4823    0.0000 C   0  0  2  0  0  0
   10.6205    0.3452    0.0000 C   0  0  1  0  0  0
    9.9034    0.7569    0.0000 C   0  0
    9.9014    1.5819    0.0000 O   0  0
    9.1860    1.9926    0.0000 C   0  0
    9.1840    2.8176    0.0000 O   0  0
    8.4725    1.5784    0.0000 C   0  0
    9.1882   -0.4870    0.0000 C   0  0
    8.4745   -0.9009    0.0000 C   0  0
    9.1866    0.3380    0.0000 O   0  0
   10.6189   -2.1382    0.0000 C   0  0
    9.9044   -1.7258    0.0000 C   0  0
   10.6190   -2.9632    0.0000 O   0  0
   12.7636   -1.7230    0.0000 C   0  0
   13.4762   -2.1387    0.0000 C   0  0
   12.0473   -2.1323    0.0000 O   0  0
   14.1962    0.7571    0.0000 N   0  0
  3  2  2  0
 14 15  1  0
 15 16  1  0
  2  1  2  0
 16 17  2  0
 13  8  1  0
 16 18  1  0
  8  9  1  0
  7 19  1  0
  9 10  1  0
 19 20  1  0
 10 11  1  0
 19 21  2  0
 11 12  1  0
  6 22  1  0
 12 13  1  0
 22 23  1  0
 13 14  1  1
 22 24  2  0
  9  4  1  1
  5 25  1  0
 10  5  1  6
 25 26  1  0
 11  6  1  1
 25 27  2  0
  4  2  1  0
 12  7  1  1
  2 28  1  0
M  END

><pIC50 value against TTDS00306>
7.11918640771921

><pIC50 value against TTDR00212>
8.18708664335714

$$$$

  SciTegic01091216402D

 19 20  0  0  0  0            999 V2000
   20.8461   -4.8522    0.0000 S   0  0
   20.1290   -4.4429    0.0000 O   0  0
   20.1331   -5.2686    0.0000 O   0  0
   17.1481   -5.5680    0.0000 C   0  0
   16.7311   -6.2789    0.0000 C   0  0
   17.1381   -6.9935    0.0000 C   0  0
   17.9622   -6.9983    0.0000 C   0  0
   18.3775   -6.2826    0.0000 C   0  0
   17.9679   -5.5710    0.0000 C   0  0
   19.2047   -6.2792    0.0000 C   0  0
   20.0304   -6.2795    0.0000 C   0  0
   20.8561   -6.2799    0.0000 C   0  0
   21.2640   -6.9947    0.0000 C   0  0
   22.0890   -6.9954    0.0000 C   0  0
   22.5030   -6.2800    0.0000 C   0  0
   22.0860   -5.5624    0.0000 C   0  0
   21.2625   -5.5652    0.0000 C   0  0
   21.2553   -4.1350    0.0000 N   0  0
   16.7391   -4.8507    0.0000 F   0  0
  8 10  1  0
  5  6  1  0
 10 11  3  0
 11 12  1  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
 17  1  1  0
  9  4  1  0
  1 18  1  0
  1  3  2  0
  4 19  1  0
M  END

><pIC50 value against TTDS00306>
5.38457604711406

><pIC50 value against TTDR00212>
7.92081875395237

$$$$

  SciTegic04151115542D

 23 24  0  0  0  0            999 V2000
   25.1900   -2.8095    0.0000 C   0  0
   24.3660   -2.8042    0.0000 C   0  0
   23.9513   -3.5140    0.0000 C   0  0
   24.3593   -4.2295    0.0000 C   0  0
   25.1865   -4.2309    0.0000 C   0  0
   25.5975   -3.5205    0.0000 C   0  0
   26.4233   -3.5222    0.0000 S   0  0
   26.8347   -4.2381    0.0000 N   0  0
   26.6329   -2.7192    0.0000 O   0  0
   27.2460   -3.5200    0.0000 O   0  0
   23.1260   -3.5069    0.0000 N   0  0
   22.4110   -3.0935    0.0000 C   0  0
   21.6956   -3.5057    0.0000 N   0  0
   22.4117   -2.2677    0.0000 O   0  0
   20.9807   -3.0924    0.0000 C   0  0
   20.9833   -2.2663    0.0000 C   0  0
   20.2694   -1.8529    0.0000 C   0  0
   19.5529   -2.2653    0.0000 C   0  0
   19.5549   -3.0954    0.0000 C   0  0
   20.2694   -3.5049    0.0000 C   0  0
   18.8375   -1.8528    0.0000 O   0  0
   18.8371   -1.0271    0.0000 C   0  0
   20.2715   -4.3307    0.0000 C   0  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 18 21  1  0
  2  3  1  0
 21 22  1  0
  3 11  1  0
 20 23  1  0
M  END

><pIC50 value against TTDS00306>
5.48017200622428

><pIC50 value against TTDR00212>
8.22184874961636

$$$$

          11280715432D 1   1.00000     0.00000     0

 27 27  0     0  0            999 V2000
    6.5625    4.7792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1375   -1.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4250   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625    3.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375    4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3875    4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167    0.2333    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5667   -4.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5625    5.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -1.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8500    0.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4250   -2.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0000   -4.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2792    3.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500    3.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -5.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2792    2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500    2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4 13  1  0     0  0
  5 15  2  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
 12  3  2  0     0  0
 13 23  1  0     0  0
 14  3  1  0     0  0
 15 25  1  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 21  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
 25 27  1  0     0  0
 26 14  1  0     0  0
 27 26  1  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR00212>
8.31875876262441

$$$$

  SciTegic06011109532D

 28 28  0  0  0  0            999 V2000
   -2.1820    0.5434    0.0000 C   0  0  2  0  0  0
   -2.1820   -0.2820    0.0000 C   0  0  2  0  0  0
   -1.4690   -0.6927    0.0000 C   0  0  1  0  0  0
   -0.7559   -0.2820    0.0000 C   0  0  2  0  0  0
   -0.7559    0.5434    0.0000 C   0  0  1  0  0  0
   -1.4690    0.9582    0.0000 O   0  0
   -0.0393    0.9520    0.0000 O   0  0
   -0.0411   -0.6979    0.0000 O   0  0
   -1.4690   -1.5182    0.0000 O   0  0
   -2.8968   -0.6979    0.0000 O   0  0
   -2.8986    0.9520    0.0000 C   0  0
   -2.9010    1.7775    0.0000 O   0  0
   -3.6177    2.1902    0.0000 S   0  0
   -3.6201    3.0157    0.0000 N   0  0
   -4.4220    1.9745    0.0000 O   0  0
   -3.8371    1.3938    0.0000 O   0  0
    0.6750    0.5392    0.0000 C   0  0
    1.3916    0.9479    0.0000 O   0  0
    0.6726   -0.2862    0.0000 C   0  0
   -0.0423   -1.5234    0.0000 C   0  0
    0.6726   -1.9351    0.0000 O   0  0
   -0.7583   -1.9331    0.0000 C   0  0
   -2.1844   -1.9289    0.0000 C   0  0
   -2.1844   -2.7544    0.0000 O   0  0
   -2.8999   -1.5182    0.0000 C   0  0
   -3.6128   -0.2841    0.0000 C   0  0
   -4.3235   -0.7000    0.0000 O   0  0
   -3.6140    0.5414    0.0000 C   0  0
 13 14  1  0
  5  7  1  1
 13 15  2  0
  1  2  1  0
 13 16  2  0
  4  8  1  6
  7 17  1  0
  1  6  1  0
 17 18  2  0
  3  9  1  1
 17 19  1  0
  2  3  1  0
  8 20  1  0
  2 10  1  6
 20 21  2  0
  3  4  1  0
 20 22  1  0
  1 11  1  1
  9 23  1  0
  4  5  1  0
 23 24  2  0
 11 12  1  0
 23 25  1  0
  5  6  1  0
 10 26  1  0
 12 13  1  0
 26 27  2  0
 26 28  1  0
M  END

><pIC50 value against TTDS00306>
6.51286162452281

><pIC50 value against TTDR00212>
7.07058107428571

$$$$

          11280715382D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
    4.3542    1.0458    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0667   -0.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417    1.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7750   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750    1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417    0.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792    0.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  3  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 11  1  0     0  0
 10 12  1  0     0  0
 11 13  2  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
  9 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR00212>
7.52287874528034

$$$$

  SciTegic12131016252D

 15 15  0  0  0  0            999 V2000
   11.7168    2.2720    0.0000 C   0  0
   11.7168    1.4470    0.0000 N   0  0
   12.4253    1.0406    0.0000 C   0  0
   13.1379    1.4470    0.0000 C   0  0
   13.1379    2.2720    0.0000 C   0  0
   12.4253    2.6908    0.0000 C   0  0
   13.8541    2.6846    0.0000 O   0  0
   13.8524    1.0314    0.0000 S   0  0
   14.5681    1.4449    0.0000 N   0  0
   13.4374    0.3234    0.0000 O   0  0
   14.2624    0.3234    0.0000 O   0  0
   11.0023    1.0314    0.0000 C   0  0
   10.2866    1.4449    0.0000 C   0  0
   10.2854    2.2700    0.0000 O   0  0
    9.5721    1.0293    0.0000 N   0  0
  1  2  1  0
  4  8  1  0
  1  6  2  0
  8  9  1  0
  2  3  1  0
  8 10  2  0
  3  4  2  0
  8 11  2  0
  4  5  1  0
  2 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  2  0
  5  7  2  0
 13 15  1  0
M  END

><pIC50 value against TTDS00306>
6.76447155309245

><pIC50 value against TTDR00212>
6.83564714421556

$$$$

  SciTegic01091216402D

 31 33  0  0  0  0            999 V2000
   11.5750   -7.5583    0.0000 O   0  0
   11.9917   -8.2750    0.0000 S   0  0
   12.4040   -7.5558    0.0000 O   0  0
   15.4333   -4.2125    0.0000 O   0  0
   16.1500   -4.6250    0.0000 S   0  0
   16.1489   -3.7981    0.0000 O   0  0
   14.9166   -6.7639    0.0000 C   0  0
   15.7398   -6.7651    0.0000 C   0  0
   16.1506   -6.0539    0.0000 C   0  0
   15.7393   -5.3410    0.0000 C   0  0
   14.9130   -5.3439    0.0000 C   0  0
   14.5059   -6.0557    0.0000 C   0  0
   14.5039   -7.4785    0.0000 N   0  0
   13.6791   -7.4739    0.0000 C   0  0
   13.4211   -8.2564    0.0000 C   0  0
   14.0857   -8.7454    0.0000 N   0  0
   14.7553   -8.2635    0.0000 N   0  0
   12.7127   -8.6792    0.0000 C   0  0
   11.2839   -8.7000    0.0000 C   0  0  2  0  0  0
   10.5609   -8.2931    0.0000 O   0  0
    9.8546   -8.7124    0.0000 C   0  0  1  0  0  0
    9.8623   -9.5377    0.0000 C   0  0  2  0  0  0
   10.5826   -9.9420    0.0000 C   0  0  1  0  0  0
   11.2951   -9.5210    0.0000 C   0  0  1  0  0  0
   10.5917  -10.7669    0.0000 O   0  0
    9.1357   -8.3076    0.0000 C   0  0
   12.0144   -9.9249    0.0000 O   0  0
    9.1523   -9.9578    0.0000 O   0  0
    9.1269   -7.4826    0.0000 O   0  0
   13.1975   -6.8041    0.0000 I   0  0
   16.9757   -4.6246    0.0000 N   0  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  9 10  2  0
 15 18  1  0
 18  2  1  0
  3  2  2  0
 19  2  1  1
 19 20  1  0
 10 11  1  0
  5  4  2  0
 11 12  2  0
 12  7  1  0
  6  5  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  7 13  1  0
 23 25  1  1
 13 14  1  0
 21 26  1  1
  7  8  2  0
 24 27  1  6
 22 28  1  6
  8  9  1  0
 26 29  1  0
  2  1  2  0
 14 30  1  0
 10  5  1  0
 14 15  2  0
  5 31  1  0
M  END

><pIC50 value against TTDS00306>
7.30803489723264

><pIC50 value against TTDR00212>
8.27572413039921

$$$$

  SciTegic01161211222D

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

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR00212>
8.46852108295774

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDS00306>
6.79588001734407

><pIC50 value against TTDR00212>
8.49485002168009

$$$$

  CDK    9/16/09,10:1

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.8386  -12.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190  -12.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222  -11.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405  -11.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519  -12.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551  -11.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406  -11.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229  -11.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354  -12.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038  -12.7211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902  -12.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108  -13.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6483  -11.9053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969  -13.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  2 10  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 11  2  0  0  0  0 
  1  2  2  0  0  0  0 
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
  8 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 14  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.07572071393812

><pIC50 value against TTDR00212>
8.31875876262441

$$$$

  Mrv0541 04051115152D          

 22 23  0  0  0  0            999 V2000
    1.6832    1.7886    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    2.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    1.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082    1.7886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.4787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957   -0.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    0.4787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -0.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347   -0.8872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -0.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -1.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -1.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456   -2.0496    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    0.7927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -0.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 19 11  1  0  0  0  0
 14 16  1  0  0  0  0
 19 14  2  0  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 18 17  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
9.52287874528034

><pIC50 value against TTDR00212>
7.88605664769316

$$$$

          11280715552D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
   -0.8234  -15.3727    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3703  -16.0638    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4276  -15.8510    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4691  -15.0267    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3041  -14.7312    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1923  -14.6298    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8997  -15.0572    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6229  -14.6604    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3267  -15.0897    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6388  -13.8361    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3057  -15.9143    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0086  -16.3435    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7309  -15.9429    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7497  -15.1161    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0425  -14.6925    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4389  -16.3695    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1970  -16.6836    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0678  -17.1081    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8154  -15.6363    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5399  -15.7873    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.5399  -16.6123    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.8234  -17.0227    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2562  -17.0227    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.2562  -17.8476    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9685  -16.6123    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.6848  -17.0227    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9685  -15.7873    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.2562  -15.3727    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6848  -15.3727    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6848  -14.5478    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8227  -17.8476    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1075  -18.2616    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5374  -18.2628    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9712  -18.2622    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9712  -19.0872    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6862  -17.8476    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3995  -16.6117    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1149  -17.0215    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3988  -15.7867    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9699  -14.1374    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9699  -13.3124    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2548  -14.5478    0.0000 C   0  0  0  0  0  0           0  0  0
  5  1  1  0     0  0
  9 11  2  0     0  0
 11 12  1  0     0  0
  4  6  1  0     0  0
 12 13  2  0     0  0
  2  3  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 20  1  1  1     0  0
 20 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  1     0  0
 23 25  1  0     0  0
 25 26  1  1     0  0
 25 27  1  0     0  0
 27 28  1  0     0  0
 27 29  1  1     0  0
 29 30  1  0     0  0
 20 28  1  0     0  0
 14 15  2  0     0  0
 22 31  1  0     0  0
 15  9  1  0     0  0
 31 32  2  0     0  0
  1  2  1  0     0  0
 31 33  1  0     0  0
 13 16  1  0     0  0
 24 34  1  0     0  0
  7  8  1  0     0  0
 34 35  2  0     0  0
 16 17  1  0     0  0
 34 36  1  0     0  0
  3  4  1  0     0  0
 26 37  1  0     0  0
 16 18  2  0     0  0
 37 38  1  0     0  0
  8  9  1  0     0  0
 37 39  2  0     0  0
 16 19  2  0     0  0
 30 40  1  0     0  0
  4  5  2  0     0  0
 40 41  2  0     0  0
  8 10  2  0     0  0
 40 42  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.32790214206428

><pIC50 value against TTDR00212>
7.83268266525182

$$$$

          11280715432D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    2.7042    1.3750    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7167   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250    2.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4375   -2.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2917   -1.5292    0.0000 S   0  0  0  0  0  0           0  0  0
    1.9792    1.7958    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0042   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4417   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1417    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500   -2.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7250   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4 13  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9  4  2  0     0  0
 10  1  1  0     0  0
 11  3  2  0     0  0
 12  8  1  0     0  0
 13 21  1  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16  8  1  0     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 19  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
 23 17  1  0     0  0
 24 17  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 25  2  0     0  0
 20 18  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR00212>
8.52287874528034

$$$$

  SciTegic01161211252D

 21 23  0  0  0  0            999 V2000
    2.9204   -8.7448    0.0000 C   0  0
    2.9193   -9.5737    0.0000 N   0  0
    3.6354   -9.9873    0.0000 C   0  0
    4.3531   -9.5732    0.0000 C   0  0
    4.3503   -8.7412    0.0000 C   0  0
    3.6336   -8.3314    0.0000 C   0  0
    5.0645   -8.3253    0.0000 O   0  0
    5.0696   -9.9853    0.0000 S   0  0
    5.7847   -9.5710    0.0000 N   0  0
    4.6501  -10.6984    0.0000 O   0  0
    5.4765  -10.6984    0.0000 O   0  0
    5.0614   -7.4988    0.0000 C   0  0
    5.0567   -5.8506    0.0000 C   0  0
    4.3402   -6.2710    0.0000 C   0  0
    4.3465   -7.0953    0.0000 C   0  0
    5.7746   -6.2619    0.0000 C   0  0
    5.7745   -7.0859    0.0000 C   0  0
    6.4869   -7.4962    0.0000 N   0  0
    7.1998   -7.0836    0.0000 C   0  0
    7.1959   -6.2565    0.0000 C   0  0
    6.4829   -5.8500    0.0000 C   0  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
 12 17  2  0
  6  1  1  0
 16 13  2  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 14 15  2  0
 15 12  1  0
  3  4  2  0
  4  8  1  0
 16 17  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 20 21  2  0
 21 16  1  0
M  END

><pIC50 value against TTDS00306>
6.97881070093006

><pIC50 value against TTDR00212>
8.16749108729376

$$$$

  SciTegic12011113542D

 25 26  0  0  0  0            999 V2000
    4.2625   -5.8583    0.0000 O   0  0
    4.6792   -6.5750    0.0000 S   0  0
    5.0915   -5.8558    0.0000 O   0  0
   -1.0264   -8.2416    0.0000 C   0  0
   -1.0276   -9.0690    0.0000 N   0  0
   -0.3128   -9.4819    0.0000 C   0  0
    0.4037   -9.0998    0.0000 N   0  0
    0.4008   -8.2380    0.0000 C   0  0
   -0.3146   -7.8289    0.0000 N   0  0
   -1.7410   -7.8293    0.0000 N   0  0
   -2.4554   -8.2420    0.0000 C   0  0
   -3.1699   -7.8296    0.0000 C   0  0
    1.1137   -7.8228    0.0000 N   0  0
    1.8297   -8.2326    0.0000 C   0  0
    2.5427   -7.8174    0.0000 C   0  0
    3.2607   -8.2327    0.0000 C   0  0
    3.9731   -7.8182    0.0000 C   0  0
    3.9705   -6.9923    0.0000 C   0  0
    3.2494   -6.5827    0.0000 C   0  0
    2.5399   -6.9996    0.0000 C   0  0
    5.3994   -6.9851    0.0000 N   0  0
   -3.8843   -8.2423    0.0000 C   0  0
   -4.5989   -7.8300    0.0000 O   0  0
   -3.8841   -9.0673    0.0000 O   0  0
   -0.3130  -10.3069    0.0000 Cl  0  0
  8 13  1  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  1  0
  4  5  2  0
 15 16  2  0
  8  9  2  0
 16 17  1  0
  9  4  1  0
 17 18  2  0
  3  2  2  0
 18 19  1  0
  4 10  1  0
 19 20  2  0
 20 15  1  0
 18  2  1  0
  5  6  1  0
  2 21  1  0
 10 11  1  0
 12 22  1  0
 22 23  1  0
 11 12  1  0
 22 24  2  0
  6  7  2  0
  6 25  1  0
M  END

><pIC50 value against TTDS00306>
6.58838029403677

><pIC50 value against TTDR00212>
7.68402965454308

$$$$

          11280715432D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    3.2667    1.5458    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8292   -4.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8292   -3.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2542    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -5.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0917    1.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417    1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8292   -1.7667    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2750    2.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1167   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  2  2  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 17  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 19  1  0     0  0
 11  2  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  4  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 14  1  0     0  0
 18 13  1  0     0  0
 19 21  1  0     0  0
 20 15  1  0     0  0
 21 16  2  0     0  0
 22  7  1  0     0  0
 20 19  2  0     0  0
 18  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.1249387366083

><pIC50 value against TTDR00212>
7.48148606012211

$$$$

  SciTegic01091216402D

 63 66  0  0  0  0            999 V2000
    0.7333    0.9625    0.0000 O   0  0
    1.1500    0.2458    0.0000 S   0  0
    1.5623    0.9650    0.0000 O   0  0
    4.5917    4.3083    0.0000 O   0  0
    5.3083    3.8958    0.0000 S   0  0
    5.3072    4.7273    0.0000 O   0  0
    4.0749    1.7569    0.0000 C   0  0
    4.8982    1.7557    0.0000 C   0  0
    5.3089    2.4670    0.0000 C   0  0
    4.8977    3.1798    0.0000 C   0  0
    4.0713    3.1770    0.0000 C   0  0
    3.6642    2.4652    0.0000 C   0  0
    3.6622    1.0423    0.0000 N   0  0
    2.8374    1.0469    0.0000 C   0  0
    2.5794    0.2644    0.0000 C   0  0
    3.2440   -0.2246    0.0000 N   0  0
    3.9136    0.2573    0.0000 N   0  0
    1.8710   -0.1584    0.0000 C   0  0
    0.4422   -0.1791    0.0000 C   0  0  2  0  0  0
   -0.2807    0.2277    0.0000 O   0  0
   -0.9871   -0.1916    0.0000 C   0  0  1  0  0  0
   -0.9794   -1.0169    0.0000 C   0  0  2  0  0  0
   -0.2591   -1.4212    0.0000 C   0  0  1  0  0  0
    0.4534   -1.0001    0.0000 C   0  0  1  0  0  0
   -0.2499   -2.2461    0.0000 O   0  0
   -1.7059    0.2133    0.0000 C   0  0
    1.1728   -1.4041    0.0000 O   0  0
   -1.6894   -1.4370    0.0000 O   0  0
    1.1826   -2.2290    0.0000 C   0  0
    1.9019   -2.6330    0.0000 C   0  0
    0.4730   -2.6500    0.0000 O   0  0
   -0.9598   -2.6665    0.0000 C   0  0
   -0.9506   -3.4915    0.0000 C   0  0
   -1.6788   -2.2620    0.0000 O   0  0
   -2.4082   -1.0322    0.0000 C   0  0  1  0  0  0
   -1.7148    1.0382    0.0000 O   0  0
    6.1341    3.8962    0.0000 N   0  0
   -2.4149   -0.2096    0.0000 O   0  0
   -3.1297    0.1952    0.0000 C   0  0  1  0  0  0
   -3.8422   -0.2215    0.0000 C   0  0  2  0  0  0
   -3.8353   -1.0474    0.0000 C   0  0  1  0  0  0
   -3.1159   -1.4567    0.0000 C   0  0  1  0  0  0
   -1.0048    1.4584    0.0000 C   0  0
   -1.0136    2.2833    0.0000 C   0  0
   -0.2859    1.0535    0.0000 O   0  0
   -1.6958   -0.6125    0.0000 H   0  0
   -3.1064   -2.2817    0.0000 O   0  0
   -3.8161   -2.7024    0.0000 C   0  0
   -3.8066   -3.5273    0.0000 C   0  0
   -4.5353   -2.2981    0.0000 O   0  0
   -4.5467   -1.4652    0.0000 O   0  0
   -5.2642   -1.0579    0.0000 C   0  0
   -5.9756   -1.4756    0.0000 C   0  0
   -5.2702   -0.2329    0.0000 O   0  0
   -4.5595    0.1860    0.0000 O   0  0
   -4.5652    1.0110    0.0000 C   0  0
   -5.2825    1.4185    0.0000 C   0  0
   -3.8536    1.4285    0.0000 O   0  0
   -3.1354    1.0201    0.0000 C   0  0
   -2.4238    1.4376    0.0000 O   0  0
   -2.4296    2.2626    0.0000 C   0  0
   -1.7180    2.6800    0.0000 O   0  0
   -3.1469    2.6701    0.0000 C   0  0
 29 31  2  0
 15 16  1  0
 25 32  1  0
 16 17  2  0
 32 33  1  0
 17 13  1  0
 32 34  2  0
  9 10  2  0
 28 35  1  0
 15 18  1  0
 26 36  1  0
 10  5  1  0
 18  2  1  0
  5 37  1  0
 35 38  1  0
  3  2  2  0
 19  2  1  1
 19 20  1  0
 10 11  1  0
  5  4  2  0
 35 42  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 11 12  2  0
 36 43  1  0
 12  7  1  0
 43 44  1  0
  6  5  2  0
 43 45  2  0
 19 24  1  0
 35 46  1  1
 20 21  1  0
 42 47  1  6
 21 22  1  0
 47 48  1  0
 22 23  1  0
 48 49  1  0
 23 24  1  0
 48 50  2  0
  7 13  1  0
 41 51  1  1
 23 25  1  1
 51 52  1  0
 13 14  1  0
 52 53  1  0
 21 26  1  1
 52 54  2  0
  7  8  2  0
 40 55  1  6
 24 27  1  6
 55 56  1  0
 56 57  1  0
 22 28  1  6
 56 58  2  0
  8  9  1  0
 39 59  1  1
 27 29  1  0
 59 60  1  0
  2  1  2  0
 60 61  1  0
 29 30  1  0
 61 62  2  0
 14 15  2  0
 61 63  1  0
M  END

><pIC50 value against TTDS00306>
7.35163998901907

><pIC50 value against TTDR00212>
7.27490547891853

$$$$

  SciTegic01091216402D

 19 20  0  0  0  0            999 V2000
   29.4464    2.1653    0.0000 S   0  0
   30.1611    2.5788    0.0000 O   0  0
   29.4457    2.9910    0.0000 O   0  0
   23.2658    2.8766    0.0000 C   0  0
   22.8488    2.1657    0.0000 C   0  0
   23.2558    1.4511    0.0000 C   0  0
   24.0799    1.4463    0.0000 C   0  0
   24.4952    2.1620    0.0000 C   0  0
   24.0856    2.8736    0.0000 C   0  0
   25.3224    2.1654    0.0000 C   0  0
   26.1481    2.1651    0.0000 C   0  0
   26.9738    2.1647    0.0000 C   0  0
   27.3817    1.4499    0.0000 C   0  0
   28.2067    1.4492    0.0000 C   0  0
   28.6207    2.1646    0.0000 C   0  0
   28.2037    2.8822    0.0000 C   0  0
   27.3802    2.8794    0.0000 C   0  0
   29.8598    1.4506    0.0000 N   0  0
   22.8568    3.5939    0.0000 O   0  0
  8 10  1  0
  5  6  1  0
 10 11  3  0
 11 12  1  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
 15  1  1  0
  9  4  1  0
  1 18  1  0
  1  3  2  0
  4 19  1  0
M  END

><pIC50 value against TTDS00306>
5.27654432796481

><pIC50 value against TTDR00212>
7.22914798835786

$$$$

  SciTegic12111210002D

 12 12  0  0  0  0            999 V2000
    0.6792    2.3000    0.0000 S   0  0
    0.0167    1.1625    0.0000 C   0  0
    1.8167    1.6333    0.0000 O   0  0
   -0.4333    2.9458    0.0000 O   0  0
    1.3417    3.4458    0.0000 N   0  0
    0.6667    0.0458    0.0000 C   0  0
   -1.2583    1.1625    0.0000 C   0  0
   -1.9208    0.0458    0.0000 C   0  0
    0.0167   -1.0875    0.0000 C   0  0
   -1.2625   -1.0875    0.0000 C   0  0
   -1.2625   -3.3542    0.0000 N   0  0
   -1.9208   -2.2167    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  1  2  0
  5  1  1  0
  6  2  2  0
  7  2  1  0
  8  7  2  0
  9  6  1  0
 10  8  1  0
 11 12  1  0
 12 10  1  0
  9 10  2  0
M  END

><pIC50 value against TTDS00306>
6.76955107862173

><pIC50 value against TTDR00212>
9.52287874528034

$$$$

          11280714492D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    5.0792    0.2000    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0875   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000    0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667    0.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -3.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792    1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  6  1  0     0  0
  6 11  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11 13  1  0     0  0
 12  9  1  0     0  0
 13 10  2  0     0  0
 14  5  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.64397414280688

><pIC50 value against TTDR00212>
7.07058107428571

$$$$

  SciTegic05161214222D

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

><pIC50 value against TTDS00306>
6.42481215507234

><pIC50 value against TTDR00212>
7.90308998699194

$$$$

          11280715542D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
6.66154350639539

><pIC50 value against TTDR00212>
8.4089353929735

$$$$

  SciTegic01311317052D

 27 28  0  0  0  0            999 V2000
    2.2946   -3.2674    0.0000 C   0  0
    1.8748   -3.9824    0.0000 C   0  0
    1.8873   -2.5482    0.0000 C   0  0
    3.0097   -3.6831    0.0000 N   0  0
    4.4271    1.2678    0.0000 S   0  0
    1.0600   -2.5482    0.0000 C   0  0
    1.0517   -3.9824    0.0000 C   0  0
    0.6402   -3.2674    0.0000 C   0  0
    3.7163   -3.2715    0.0000 N   0  0
    3.7163   -2.4443    0.0000 C   0  0
    4.4271    0.4448    0.0000 C   0  0
    4.4271   -2.0327    0.0000 N   0  0
    3.6041    1.2678    0.0000 O   0  0
    5.2502    1.2678    0.0000 O   0  0
    2.9972   -2.0327    0.0000 S   0  0
    4.4271    2.0909    0.0000 N   0  0
    3.4170   -4.3939    0.0000 N   0  0
    2.3113   -1.8457    0.0000 F   0  0
    2.2863   -4.6932    0.0000 F   0  0
    0.6402   -4.6932    0.0000 F   0  0
    0.6402   -1.8249    0.0000 F   0  0
   -0.1871   -3.2674    0.0000 F   0  0
    5.1422    0.0332    0.0000 C   0  0
    3.7163    0.0332    0.0000 C   0  0
    4.4271   -1.2097    0.0000 C   0  0
    5.1422   -0.7981    0.0000 C   0  0
    3.7163   -0.7981    0.0000 C   0  0
  2  1  2  0
  3  1  1  0
  4  1  1  0
  5 11  1  0
  6  3  2  0
  7  2  1  0
  8  6  1  0
  9  4  1  0
 10  9  1  0
 11 24  2  0
 12 10  1  0
 13  5  2  0
 14  5  2  0
 15 10  2  0
 16  5  1  0
 17  4  1  0
 18  3  1  0
 19  2  1  0
 20  7  1  0
 21  6  1  0
 22  8  1  0
 23 26  2  0
 24 27  1  0
 25 12  1  0
 26 25  1  0
 27 25  2  0
  7  8  2  0
 23 11  1  0
M  END

><pIC50 value against TTDS00306>
7.72124639904717

><pIC50 value against TTDR00212>
7.92081875395237

$$$$

  SciTegic01161211263D

 27 29  0  0  0  0            999 V2000
    6.9291  -12.1391    0.0000 C   0  0
    6.9270  -12.9641    0.0000 C   0  0
    7.6417  -13.3785    0.0000 C   0  0
    8.3587  -12.9679    0.0000 C   0  0
    8.3609  -12.1429    0.0000 C   0  0
    7.6461  -11.7285    0.0000 C   0  0
    4.7781  -15.8472    0.0000 C   0  0
    4.7759  -16.6722    0.0000 C   0  0
    5.4865  -17.0866    0.0000 C   0  0
    5.4909  -15.4366    0.0000 C   0  0
    6.2056  -15.8510    0.0000 C   0  0
    6.2035  -16.6760    0.0000 C   0  0
    6.9141  -17.0903    0.0000 O   0  0
    7.6310  -16.6797    0.0000 C   0  0
    7.6332  -15.8547    0.0000 C   0  0
    6.9184  -15.4403    0.0000 C   0  0
    8.3458  -17.0941    0.0000 O   0  0
    6.9206  -14.6153    0.0000 C   0  0
    6.2100  -14.2010    0.0000 C   0  0
    5.4930  -14.6116    0.0000 O   0  0
    6.2185  -11.7248    0.0000 S   0  0
    5.8041  -12.4395    0.0000 O   0  0
    6.6329  -11.0142    0.0000 O   0  0
    4.0600  -17.0822    0.0000 O   0  0
    3.3470  -16.6672    0.0000 C   0  0
    6.2122  -13.3760    0.0000 N   0  0
    5.5038  -11.3104    0.0000 N   0  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  1  2  1  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 21 22  2  0
 21 23  2  0
 21  1  1  0
  8 24  1  0
 24 25  1  0
  2  3  2  0
  3  4  1  0
 19 26  1  0
 26  2  1  0
 21 27  1  0
M  END

><pIC50 value against TTDS00306>
7.10237290870956

><pIC50 value against TTDR00212>
6.89279003035213

$$$$

  SciTegic11161111432D

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

><pIC50 value against TTDS00306>
8.01772876696043

><pIC50 value against TTDR00212>
8.15490195998574

$$$$

  SciTegic01161211212D

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

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR00212>
7.88605664769316

$$$$

          11280715542D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    2.4069  -15.3291    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4057  -16.1565    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1206  -16.5694    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8370  -16.1560    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8341  -15.3255    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1188  -14.9164    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5471  -14.9103    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2583  -14.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9639  -15.6223    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1299  -14.1985    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9762  -14.8982    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9843  -15.7246    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6884  -14.4812    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5521  -16.5674    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1333  -15.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1333  -17.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2838  -16.9485    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6909  -16.5684    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6923  -14.9168    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.2514  -13.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  7 10  2  0     0  0
  2  3  1  0     0  0
  8 11  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 11 12  2  0     0  0
 11 13  1  0     0  0
  1  2  2  0     0  0
  4 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  2  0     0  0
  7  8  1  0     0  0
 14 17  1  0     0  0
  2 18  1  0     0  0
  7  9  2  0     0  0
  1 19  1  0     0  0
  4  5  1  0     0  0
  8 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.09366495819491

><pIC50 value against TTDR00212>
5.51641270303111

$$$$

  SciTegic01091216402D

 29 31  0  0  0  0            999 V2000
    0.4875   -4.0708    0.0000 O   0  0
    1.2042   -4.4833    0.0000 S   0  0
    1.2031   -3.6564    0.0000 O   0  0
   -0.0292   -6.6223    0.0000 C   0  0
    0.7940   -6.6234    0.0000 C   0  0
    1.2048   -5.9122    0.0000 C   0  0
    0.7935   -5.1994    0.0000 C   0  0
   -0.0328   -5.2022    0.0000 C   0  0
   -0.4399   -5.9140    0.0000 C   0  0
   -0.4419   -7.3368    0.0000 N   0  0
   -1.2668   -7.3323    0.0000 C   0  0
   -1.5247   -8.1147    0.0000 C   0  0
   -0.8601   -8.6038    0.0000 N   0  0
   -0.1905   -8.1219    0.0000 N   0  0
   -2.2331   -8.5376    0.0000 C   0  0
   -2.9535   -8.1355    0.0000 S   0  0
   -3.6619   -8.5583    0.0000 C   0  0  2  0  0  0
   -4.3849   -8.1514    0.0000 O   0  0
   -5.0912   -8.5707    0.0000 C   0  0  1  0  0  0
   -5.0835   -9.3960    0.0000 C   0  0  1  0  0  0
   -4.3633   -9.8003    0.0000 C   0  0  1  0  0  0
   -3.6507   -9.3793    0.0000 C   0  0  1  0  0  0
   -4.3541  -10.6253    0.0000 O   0  0
   -5.8101   -8.1659    0.0000 C   0  0
   -2.9314   -9.7833    0.0000 O   0  0
   -5.7935   -9.8162    0.0000 O   0  0
   -5.8190   -7.3410    0.0000 O   0  0
   -1.7484   -6.6624    0.0000 I   0  0
    2.0299   -4.4830    0.0000 N   0  0
  7  8  1  0
 12 15  1  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 17 16  1  1
 17 18  1  0
  9  4  1  0
  3  2  2  0
  4 10  1  0
 10 11  1  0
  5  6  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  1
  6  7  2  0
 19 24  1  1
  2  1  2  0
 22 25  1  6
 11 12  2  0
 20 26  1  1
 12 13  1  0
 24 27  1  0
 13 14  2  0
 11 28  1  0
  7  2  1  0
 14 10  1  0
  2 29  1  0
M  END

><pIC50 value against TTDS00306>
7.97061622231479

><pIC50 value against TTDR00212>
8.10790539730952

$$$$

          11280715482D 1   1.00000     0.00000     0

 53 60  0     0  0            999 V2000
    4.6875   -3.9750    0.0000 Zn  0  0  0  0  0  0           0  0  0
    2.5042   -3.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1250   -4.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1667   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.1542    0.0000 S   0  0  3  0  0  0           0  0  0
    8.9625   -7.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    6.9917   -3.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5292   -4.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5292   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042   -5.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -3.1500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6792   -4.8000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.1167   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500    0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5292   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5417   -7.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3667   -6.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0417   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6792   -7.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4  1  1  0     0  0
  1  5  1  0     0  0
  6 11  1  0     0  0
  7 10  1  0     0  0
  8 23  1  0     0  0
  9 22  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16  7  2  0     0  0
 17  6  2  0     0  0
 18 21  1  0     0  0
 19 20  1  0     0  0
 20 12  2  0     0  0
 21 13  1  0     0  0
 22 41  1  0     0  0
 23 38  2  0     0  0
 24  1  1  0     0  0
 25  1  1  0     0  0
 26  3  1  0     0  0
 27  2  1  0     0  0
 28  8  2  0     0  0
 29  8  2  0     0  0
 30  9  2  0     0  0
 31  9  2  0     0  0
 32 13  2  0     0  0
 33 12  1  0     0  0
 34  8  1  0     0  0
 35  9  1  0     0  0
 36 21  2  0     0  0
 37 20  1  0     0  0
 38 47  1  0     0  0
 39 48  1  0     0  0
 40 46  2  0     0  0
 41 49  2  0     0  0
 42 26  1  0     0  0
 43 27  1  0     0  0
 44 33  2  0     0  0
 45 32  1  0     0  0
 46 43  1  0     0  0
 47 43  2  0     0  0
 48 42  2  0     0  0
 49 42  1  0     0  0
 50 45  2  0     0  0
 51 44  1  0     0  0
 52 44  1  0     0  0
 53 45  1  0     0  0
 15  7  1  0     0  0
 14  6  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 39 22  2  0     0  0
 40 23  1  0     0  0
 37 51  2  0     0  0
 36 50  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.27572413039921

><pIC50 value against TTDR00212>
7.52287874528034

$$$$

  CDK    6/4/10,11:41

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5277    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    1.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371    2.0795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    2.9083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    2.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    2.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412   -1.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266   -1.6359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264   -2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110   -2.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254   -4.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -2.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -4.9316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -5.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  7  9  2  0  0  0  0 
 16 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.03151705144607

><pIC50 value against TTDR00212>
7.15864052954515

$$$$

          11280715462D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    7.8417   -4.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.9750   -8.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625   -9.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5417   -8.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9750   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -4.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4292   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -9.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -3.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625   -6.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6917   -7.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -9.3875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4042   -8.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -7.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  7  2  0     0  0
  4  6  2  0     0  0
  5  2  2  0     0  0
  6 14  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12 19  1  0     0  0
 13  1  1  0     0  0
 14 24  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18  7  1  0     0  0
 19 11  1  0     0  0
 20 12  1  0     0  0
 21 16  1  0     0  0
 22 17  2  0     0  0
 23 22  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 21 23  2  0     0  0
  3  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.49485002168009

><pIC50 value against TTDR00212>
8.58502665202918

$$$$

  CDK    6/4/10,11:41

 25 25  0  0  0  0  0  0  0  0999 V2000
   10.0819   -8.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0807   -8.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7956   -9.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5120   -8.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5091   -8.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7938   -7.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7954  -10.1027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0808  -10.5150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0806  -11.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3652  -11.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3646  -12.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0795  -12.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7965  -12.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7935  -11.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2221   -7.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9333   -7.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6389   -8.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8049   -6.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0804  -13.8107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3664  -14.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6515  -13.8123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333  -13.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2387  -14.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687  -13.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708  -10.5833    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0 
  5  6  2  0  0  0  0 
 12 13  1  0  0  0  0 
  6  1  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5 15  1  0  0  0  0 
  3  7  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7  8  2  0  0  0  0 
 15 18  2  0  0  0  0 
  3  4  2  0  0  0  0 
 12 19  1  0  0  0  0 
  8  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1  2  2  0  0  0  0 
 20 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  4  5  1  0  0  0  0 
 21 23  2  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  2  0  0  0  0 
M  CHG  1  22  -1
M  CHG  1  25   1
M  END

><pIC50 value against TTDS00306>
6.97061622231479

><pIC50 value against TTDR00212>
8.14266750356873

$$$$

  SciTegic06011109532D

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

><pIC50 value against TTDS00306>
7.08618614761628

><pIC50 value against TTDR00212>
8.13667713987954

$$$$

  SciTegic12011113542D

 29 30  0  0  0  0            999 V2000
   14.2641  -11.7284    0.0000 O   0  0
   13.8413  -12.4368    0.0000 S   0  0
   14.6662  -12.4488    0.0000 O   0  0
   11.7427  -11.1367    0.0000 C   0  0
   11.7118  -11.9615    0.0000 C   0  0
   12.4121  -12.3960    0.0000 C   0  0
   13.1402  -12.0061    0.0000 C   0  0
   13.1635  -11.1772    0.0000 C   0  0
   12.4625  -10.7463    0.0000 C   0  0
   13.8172  -13.2645    0.0000 N   0  0
   11.0238  -10.7067    0.0000 N   0  0
    8.8646  -11.9828    0.0000 N   0  0
    9.5757  -12.3433    0.0000 C   0  0
   10.2954  -11.9391    0.0000 N   0  0
   10.3052  -11.1120    0.0000 C   0  0
    9.5894  -10.6908    0.0000 N   0  0
    8.8726  -11.0975    0.0000 C   0  0
    8.1617  -10.6789    0.0000 N   0  0
    7.4437  -11.0852    0.0000 C   0  0
    6.7328  -10.6665    0.0000 C   0  0
    6.0148  -11.0728    0.0000 C   0  0
    5.3039  -10.6541    0.0000 O   0  0
    6.0077  -11.8978    0.0000 O   0  0
    9.5654  -13.1683    0.0000 N   0  0
    8.8459  -13.5719    0.0000 C   0  0
    8.8356  -14.3968    0.0000 C   0  0
    8.1161  -14.8004    0.0000 C   0  0
    8.1058  -15.6253    0.0000 O   0  0
    7.4068  -14.3790    0.0000 O   0  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
  9  4  1  0
 17 18  1  0
  7  2  1  0
 18 19  1  0
  3  2  2  0
 19 20  1  0
  2 10  1  0
 20 21  1  0
 11  4  1  0
 21 22  1  0
  5  6  1  0
 21 23  2  0
 13 24  1  0
  6  7  2  0
 24 25  1  0
 12 13  2  0
 25 26  1  0
  2  1  2  0
 26 27  1  0
 13 14  1  0
 27 28  1  0
  7  8  1  0
 27 29  2  0
 15 11  1  0
M  END

><pIC50 value against TTDS00306>
6.43415218132648

><pIC50 value against TTDR00212>
9.07058107428571

$$$$

  SciTegic05161214222D

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

><pIC50 value against TTDS00306>
8.0087739243075

><pIC50 value against TTDR00212>
8.07572071393812

$$$$

          11280715032D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
7.43179827593301

><pIC50 value against TTDR00212>
7.43179827593301

$$$$

  SciTegic12011114242D

 17 18  0  0  0  0            999 V2000
   15.4596   -5.0273    0.0000 C   0  0
   15.4585   -5.8544    0.0000 N   0  0
   16.1730   -6.2671    0.0000 C   0  0
   16.8891   -5.8539    0.0000 C   0  0
   16.8863   -5.0237    0.0000 C   0  0
   16.1712   -4.6147    0.0000 C   0  0
   17.6041   -6.2651    0.0000 S   0  0
   18.3176   -5.8517    0.0000 N   0  0
   17.1854   -6.9767    0.0000 O   0  0
   18.0101   -6.9767    0.0000 O   0  0
   17.5964   -4.6087    0.0000 N   0  0
   18.3120   -5.0206    0.0000 C   0  0
   19.0226   -4.6090    0.0000 C   0  0
   19.0238   -3.7840    0.0000 C   0  0
   18.3081   -3.3722    0.0000 C   0  0
   17.5914   -3.7853    0.0000 C   0  0
   19.7379   -3.3717    0.0000 O   0  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
 11 12  1  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  4  7  1  0
  3  4  2  0
 11 16  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
  5 11  1  0
  7  8  1  0
 14 17  2  0
M  END

><pIC50 value against TTDS00306>
7.00744648216786

><pIC50 value against TTDR00212>
8.21467016498923

$$$$

  SciTegic01161211222D

 20 21  0  0  0  0            999 V2000
    2.6520   -2.4290    0.0000 C   0  0
    3.3171   -2.9152    0.0000 S   0  0
    3.9853   -2.4330    0.0000 C   0  0
    3.7329   -1.6484    0.0000 N   0  0
    2.9091   -1.6461    0.0000 N   0  0
    4.7036   -2.8395    0.0000 S   0  0
    4.7110   -3.6653    0.0000 N   0  0
    5.0671   -2.0952    0.0000 O   0  0
    5.4409   -3.2033    0.0000 O   0  0
    1.9401   -2.8460    0.0000 N   0  0
    1.2222   -2.4384    0.0000 S   0  0
    0.5100   -2.8562    0.0000 C   0  0
    0.6306   -1.8474    0.0000 O   0  0
    1.8024   -1.8474    0.0000 O   0  0
   -0.2040   -2.4471    0.0000 C   0  0
   -0.9158   -2.8642    0.0000 C   0  0
   -0.9104   -3.6908    0.0000 C   0  0
   -0.1873   -4.0984    0.0000 C   0  0
    0.5213   -3.6788    0.0000 C   0  0
   -1.6219   -4.1097    0.0000 N   0  0
  1 10  1  0
  5  1  2  0
 10 11  1  0
  1  2  1  0
 11 12  1  0
  3  6  1  0
 11 13  2  0
 11 14  2  0
  6  7  1  0
 12 15  2  0
  2  3  1  0
 15 16  1  0
  6  8  2  0
 16 17  2  0
  3  4  2  0
 17 18  1  0
  6  9  2  0
 18 19  2  0
 19 12  1  0
  4  5  1  0
 17 20  1  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR00212>
7.07058107428571

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
6.73282827159699

><pIC50 value against TTDR00212>
7.19382002601611

$$$$

  Mrv0541 04051115152D          

 23 24  0  0  0  0            999 V2000
    1.1680    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    4.2740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    3.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    3.4490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    3.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    0.1490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -0.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    0.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -1.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754   -2.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754   -1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754   -3.5635    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2609   -3.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -3.9760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  2  0  0  0  0
  1  5  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
M  CHG  2  21   1  23  -1
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR00212>
8.24412514432751

$$$$

          11280715472D 1   1.00000     0.00000     0

 53 60  0     0  0            999 V2000
    8.2667   -3.3000    0.0000 Zn  0  0  0  0  0  0           0  0  0
    6.0917   -2.5000    0.0000 N   0  3  0  0  0  0           0  0  0
    9.7042   -3.8500    0.0000 N   0  3  0  0  0  0           0  0  0
    9.7542   -2.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9125   -3.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4125   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792    2.1000    0.0000 S   0  0  3  0  0  0           0  0  0
    9.9167   -8.4792    0.0000 S   0  0  3  0  0  0           0  0  0
   10.5792   -2.4500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1167   -4.1917    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5292   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0125   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7917   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2292   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6875   -5.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3625    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -4.1250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.2667   -2.4750    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.8375   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042    2.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0917   -8.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7417   -8.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042    2.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9000   -9.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1167    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6667   -7.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7000   -6.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6250   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2667   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0542   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8792   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4  1  1  0     0  0
  1  5  1  0     0  0
  6 11  1  0     0  0
  7 10  1  0     0  0
  8 20  1  0     0  0
  9 21  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12  3  2  0     0  0
 13  2  2  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17  6  2  0     0  0
 18 24  1  0     0  0
 19 25  1  0     0  0
 20 35  1  0     0  0
 21 37  1  0     0  0
 22  1  1  0     0  0
 23  1  1  0     0  0
 24 15  1  0     0  0
 25 14  2  0     0  0
 26  8  2  0     0  0
 27  8  2  0     0  0
 28  9  2  0     0  0
 29  9  2  0     0  0
 30  2  1  0     0  0
 31  3  1  0     0  0
 32  8  1  0     0  0
 33  9  1  0     0  0
 34 42  1  0     0  0
 35 43  2  0     0  0
 36 44  1  0     0  0
 37 45  2  0     0  0
 38 41  1  0     0  0
 39 40  1  0     0  0
 40 30  1  0     0  0
 41 31  1  0     0  0
 42 39  2  0     0  0
 43 39  1  0     0  0
 44 38  2  0     0  0
 45 38  1  0     0  0
 46 14  1  0     0  0
 47 15  2  0     0  0
 48 24  2  0     0  0
 49 25  1  0     0  0
 50 47  1  0     0  0
 51 46  2  0     0  0
 52 51  1  0     0  0
 53 50  2  0     0  0
 12  7  1  0     0  0
 13  6  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 49 52  2  0     0  0
 48 53  1  0     0  0
 36 21  2  0     0  0
 20 34  2  0     0  0
M  CHG  2   2   1   3   1
M  END

><pIC50 value against TTDS00306>
8.44369749923271

><pIC50 value against TTDR00212>
8.22914798835786

$$$$

  SciTegic01161211252D

 36 37  0  0  0  0            999 V2000
   16.5111    1.3584    0.0000 C   0  0
   16.5099    0.5310    0.0000 C   0  0
   17.2247    0.1181    0.0000 C   0  0
   17.9412    0.5315    0.0000 C   0  0
   17.9383    1.3620    0.0000 C   0  0
   17.2229    1.7711    0.0000 C   0  0
   15.7965    1.7707    0.0000 C   0  0
   15.0821    1.3580    0.0000 N   0  0
   18.6563    0.1201    0.0000 S   0  0
   19.3701    0.5337    0.0000 N   0  0
   18.2375   -0.5917    0.0000 O   0  0
   19.0625   -0.5917    0.0000 O   0  0
   14.3676    1.7704    0.0000 S   0  0
   13.6532    1.3577    0.0000 C   0  0  2  0  0  0
   12.9372    1.7772    0.0000 O   0  0
   12.2250    1.3680    0.0000 C   0  0  1  0  0  0
   12.2209    0.5427    0.0000 C   0  0  2  0  0  0
   12.9353    0.1281    0.0000 C   0  0  1  0  0  0
   13.6538    0.5390    0.0000 C   0  0  1  0  0  0
   14.3675    0.1252    0.0000 O   0  0
   11.5050    0.1327    0.0000 O   0  0
   12.9327   -0.6969    0.0000 O   0  0
   11.5119    1.7830    0.0000 C   0  0
   11.5149    2.6080    0.0000 O   0  0
   10.8019    3.0231    0.0000 C   0  0
   10.8048    3.8480    0.0000 C   0  0
   10.0859    2.6131    0.0000 O   0  0
   10.7920    0.5477    0.0000 C   0  0
   10.0760    0.1378    0.0000 C   0  0
   10.7949    1.3727    0.0000 O   0  0
   12.2169   -1.1071    0.0000 C   0  0
   12.2143   -1.9321    0.0000 C   0  0
   11.5037   -0.6923    0.0000 O   0  0
   14.3661   -0.6998    0.0000 C   0  0
   15.0799   -1.1135    0.0000 C   0  0
   13.6509   -1.1110    0.0000 O   0  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  6
  9 10  1  0
 17 21  1  6
  2  3  1  0
 18 22  1  1
  9 11  2  0
 16 23  1  1
  5  6  2  0
 23 24  1  0
  9 12  2  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
  8 13  1  0
 25 27  2  0
  1  2  2  0
 21 28  1  0
 14 13  1  1
 28 29  1  0
 14 15  1  0
 28 30  2  0
  1  7  1  0
 22 31  1  0
  3  4  2  0
 31 32  1  0
  7  8  1  0
 31 33  2  0
 20 34  1  0
  4  9  1  0
 34 35  1  0
 14 19  1  0
 34 36  2  0
M  END

><pIC50 value against TTDS00306>
7.82973828460504

><pIC50 value against TTDR00212>
7.93930215964639

$$$$

          11280715442D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    0.2625    3.0625    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4375   -1.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2625   -2.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1625   -2.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2625   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5625    3.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2625    3.8833    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4458    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -1.4375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.4625   -3.9375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.9917    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  5  2  0     0  0
  4  6  2  0     0  0
  5 12  1  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  1  1  0     0  0
 12 20  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17 14  1  0     0  0
 18 13  2  0     0  0
 19 17  2  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 18 19  1  0     0  0
  7  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR00212>
7.3585258894959

$$$$

          11280715542D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    6.4152   -9.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4141  -10.6023    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1289  -11.0152    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8453  -10.6019    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8425   -9.7713    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1271   -9.3622    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1246   -8.5372    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1167   -7.7083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9496   -8.5320    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2997   -8.5463    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1287  -11.8402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4141  -12.2525    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8431  -12.2529    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6997  -11.8399    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9852  -12.2522    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667  -12.6583    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  7  9  2  0     0  0
  4  5  1  0     0  0
  7 10  2  0     0  0
  2  3  1  0     0  0
  3 11  1  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 11 13  2  0     0  0
  1  2  2  0     0  0
 12 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  3  0     0  0
M  END

><pIC50 value against TTDS00306>
7.32790214206428

><pIC50 value against TTDR00212>
9

$$$$

  CDK    9/16/09,10:6

 30 32  0  0  0  0  0  0  0  0999 V2000
    8.2586   -8.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2635   -9.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9751   -9.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5477   -9.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506  -10.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8362   -9.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240   -9.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8369   -8.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5472   -8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255   -8.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242   -7.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859   -8.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -8.0770    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4043   -8.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0656   -8.5708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7414   -8.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4947   -7.3085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691   -7.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9050   -6.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7323   -6.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383   -5.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7222   -5.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8917   -5.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4853   -5.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1271   -4.4350    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5357   -3.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8464   -4.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4069   -4.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3779   -7.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861   -7.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  2  0  0  0  0 
  6  7  1  1  0  0  0 
 17 19  1  0  0  0  0 
  6  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8 10  1  1  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  9  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 22 25  1  0  0  0  0 
 13 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  1  0  0  0  0 
 25 27  2  0  0  0  0 
 12 14  1  0  0  0  0 
 25 28  2  0  0  0  0 
  1 13  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 29  2  0  0  0  0 
  2  3  1  6  0  0  0 
 13 30  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.10790539730952

><pIC50 value against TTDR00212>
8.0268721464003

$$$$

  SciTegic01161211262D

 38 39  0  0  0  0            999 V2000
   25.1944  -12.2708    0.0000 C   0  0
   25.1932  -13.0982    0.0000 C   0  0
   25.9081  -13.5110    0.0000 C   0  0
   26.6245  -13.0977    0.0000 C   0  0
   26.6216  -12.2672    0.0000 C   0  0
   25.9063  -11.8580    0.0000 C   0  0
   24.4798  -11.8585    0.0000 C   0  0
   23.7655  -12.2711    0.0000 N   0  0
   27.3396  -13.5091    0.0000 S   0  0
   28.0534  -13.0954    0.0000 N   0  0
   26.9208  -14.2208    0.0000 O   0  0
   27.7458  -14.2208    0.0000 O   0  0
   23.0509  -11.8588    0.0000 S   0  0
   22.3365  -12.2715    0.0000 C   0  0  2  0  0  0
   21.6205  -11.8520    0.0000 O   0  0
   20.9083  -12.2612    0.0000 C   0  0  1  0  0  0
   20.9042  -13.0865    0.0000 C   0  0  1  0  0  0
   21.6186  -13.5010    0.0000 C   0  0  1  0  0  0
   22.3371  -13.0902    0.0000 C   0  0  1  0  0  0
   23.0509  -13.5039    0.0000 O   0  0
   20.1883  -13.4965    0.0000 O   0  0
   21.6160  -14.3260    0.0000 O   0  0
   20.1953  -11.8461    0.0000 C   0  0
   20.1982  -11.0211    0.0000 O   0  0
   19.4852  -10.6061    0.0000 C   0  0
   19.4881   -9.7811    0.0000 C   0  0
   18.7693  -11.0161    0.0000 O   0  0
   19.4753  -13.0814    0.0000 C   0  0
   18.7594  -13.4914    0.0000 C   0  0
   19.4782  -12.2565    0.0000 O   0  0
   20.9002  -14.7363    0.0000 C   0  0
   20.8976  -15.5613    0.0000 C   0  0
   20.1871  -14.3215    0.0000 O   0  0
   23.0494  -14.3289    0.0000 C   0  0
   23.7632  -14.7427    0.0000 C   0  0
   22.3343  -14.7402    0.0000 O   0  0
   23.4583  -11.1417    0.0000 O   0  0
   22.6333  -11.1417    0.0000 O   0  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  6
  9 10  1  0
 17 21  1  1
  2  3  1  0
 18 22  1  1
  9 11  2  0
 16 23  1  1
  5  6  2  0
 23 24  1  0
  9 12  2  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
  8 13  1  0
 25 27  2  0
  1  2  2  0
 21 28  1  0
 14 13  1  1
 28 29  1  0
 14 15  1  0
 28 30  2  0
  1  7  1  0
 22 31  1  0
  3  4  2  0
 31 32  1  0
  7  8  1  0
 31 33  2  0
 20 34  1  0
  4  9  1  0
 34 35  1  0
 14 19  1  0
 34 36  2  0
 15 16  1  0
 13 37  2  0
 16 17  1  0
 13 38  2  0
M  END

><pIC50 value against TTDS00306>
7.78781239559604

><pIC50 value against TTDR00212>
8.00436480540245

$$$$

          11280715422D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    6.1625    0.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4500   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375    0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9875    0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7375   -2.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1625    1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4500   -4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -5.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8792   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6 12  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12 14  1  0     0  0
 13 17  1  0     0  0
 14 11  2  0     0  0
 15 10  1  0     0  0
 16  9  1  0     0  0
 17 16  1  0     0  0
 18 13  1  0     0  0
 19 13  1  0     0  0
 12 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR00212>
7.92081875395237

$$$$

  SciTegic05161214222D

 37 38  0  0  0  0            999 V2000
    1.6736  -14.7000    0.0000 C   0  0
    1.6724  -15.5273    0.0000 C   0  0
    2.3872  -15.9402    0.0000 C   0  0
    3.1037  -15.5269    0.0000 C   0  0
    3.1008  -14.6963    0.0000 C   0  0
    2.3854  -14.2872    0.0000 C   0  0
    0.9590  -14.2876    0.0000 N   0  0
    0.2446  -14.7003    0.0000 C   0  0
   -0.4699  -14.2880    0.0000 N   0  0
    0.2448  -15.5253    0.0000 S   0  0
    3.8188  -15.9382    0.0000 S   0  0
    4.5326  -15.5246    0.0000 N   0  0
    3.4000  -16.6500    0.0000 O   0  0
    4.2250  -16.6500    0.0000 O   0  0
   -0.4701  -13.4630    0.0000 C   0  0  2  0  0  0
    0.2477  -13.0462    0.0000 O   0  0
    0.2494  -12.2248    0.0000 C   0  0  1  0  0  0
   -0.4633  -11.8086    0.0000 C   0  0  1  0  0  0
   -1.1795  -12.2201    0.0000 C   0  0  1  0  0  0
   -1.1830  -13.0477    0.0000 C   0  0  1  0  0  0
   -1.8991  -13.4573    0.0000 O   0  0
   -1.8927  -11.8053    0.0000 O   0  0
   -0.4604  -10.9836    0.0000 O   0  0
    0.9654  -11.8149    0.0000 C   0  0
    1.6784  -12.2299    0.0000 O   0  0
   -2.6119  -13.0419    0.0000 C   0  0
   -3.3280  -13.4515    0.0000 O   0  0
   -2.6085  -12.2169    0.0000 C   0  0
   -1.8900  -10.9803    0.0000 C   0  0
    1.6754  -13.0549    0.0000 C   0  0
    2.3885  -13.4699    0.0000 O   0  0
    0.9595  -13.4649    0.0000 C   0  0
    0.2556  -10.5737    0.0000 C   0  0
    0.2585   -9.7487    0.0000 O   0  0
    0.9686  -10.9887    0.0000 C   0  0
   -1.1743  -10.5701    0.0000 O   0  0
   -2.6032  -10.5656    0.0000 C   0  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 19 22  1  1
  4 11  1  0
 18 23  1  1
  5  6  2  0
 17 24  1  1
 11 12  1  0
 24 25  1  0
  6  1  1  0
 21 26  1  0
 11 13  2  0
 26 27  2  0
  1  2  2  0
 26 28  1  0
 11 14  2  0
 22 29  1  0
  1  7  1  0
 25 30  1  0
 15  9  1  1
 30 31  2  0
 15 16  1  0
 30 32  1  0
  3  4  2  0
 23 33  1  0
  7  8  1  0
 33 34  2  0
 33 35  1  0
  8  9  1  0
 29 36  2  0
  4  5  1  0
 29 37  1  0
M  END

><pIC50 value against TTDS00306>
6.28066871301627

><pIC50 value against TTDR00212>
7.34103515733556

$$$$

  SciTegic01161211242D

 19 20  0  0  0  0            999 V2000
   -1.9306    1.5375    0.0000 C   0  0
   -1.9318    0.7102    0.0000 C   0  0
   -1.2169    0.2973    0.0000 C   0  0
   -1.2187    1.9503    0.0000 C   0  0
   -0.5034    1.5412    0.0000 C   0  0
   -0.5046    0.7081    0.0000 C   0  0
    0.2123    0.2928    0.0000 O   0  0
    0.9350    0.7060    0.0000 C   0  0
    0.9362    1.5391    0.0000 C   0  0
    0.2147    1.9590    0.0000 C   0  0
    1.6483    0.2915    0.0000 O   0  0
   -2.6466    0.2982    0.0000 O   0  0
   -3.3607    0.7113    0.0000 C   0  0
   -2.6452    1.9499    0.0000 C   0  0  1  0  0  0
   -2.6454    2.7749    0.0000 O   0  0
   -3.3595    1.5372    0.0000 C   0  0
   -4.0741    1.9495    0.0000 C   0  0
   -4.7885    1.5369    0.0000 C   0  0
   -4.0743    2.7745    0.0000 C   0  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5  6  1  0
  8 11  2  0
  2 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
  1 14  1  0
  1  2  2  0
 14 15  1  6
  5  4  2  0
 14 16  1  0
  4  1  1  0
 16 17  1  0
  5 10  1  0
 17 18  1  0
  6  7  1  0
 17 19  1  0
M  END

><pIC50 value against TTDS00306>
7.22914798835786

><pIC50 value against TTDR00212>
5.02227639471115

$$$$

  SciTegic01161211212D

 12 12  0  0  0  0            999 V2000
   -0.3846   -3.5814    0.0000 C   0  0
   -0.3857   -4.4084    0.0000 C   0  0
    0.3287   -4.8210    0.0000 C   0  0
    1.0447   -4.4079    0.0000 C   0  0
    1.0420   -3.5778    0.0000 C   0  0
    0.3269   -3.1688    0.0000 C   0  0
    0.3244   -2.3443    0.0000 S   0  0
    1.0374   -1.9299    0.0000 N   0  0
   -0.4789   -2.5529    0.0000 O   0  0
   -0.0957   -1.6241    0.0000 O   0  0
    0.3285   -5.6455    0.0000 N   0  0
    1.7596   -4.8191    0.0000 Cl  0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
  4 12  1  0
M  END

><pIC50 value against TTDS00306>
6.95860731484177

><pIC50 value against TTDR00212>
8.50863830616573

$$$$

  SciTegic12131016252D

 21 22  0  0  0  0            999 V2000
   -0.9207   -2.9486    0.0000 C   0  0
   -0.9207   -3.7739    0.0000 N   0  0
   -0.2078   -4.1803    0.0000 C   0  0
    0.5050   -3.7739    0.0000 C   0  0
    0.5050   -2.9486    0.0000 C   0  0
   -0.2078   -2.5298    0.0000 C   0  0
    1.2214   -2.5359    0.0000 O   0  0
    1.2196   -4.1854    0.0000 S   0  0
    1.9314   -3.7759    0.0000 N   0  0
    0.8004   -4.8977    0.0000 O   0  0
    1.6256   -4.8977    0.0000 O   0  0
   -1.6353   -4.1854    0.0000 C   0  0
   -2.3512   -3.7759    0.0000 C   0  0
   -2.3524   -2.9507    0.0000 O   0  0
   -3.0658   -4.1875    0.0000 C   0  0
   -3.7771   -3.7811    0.0000 C   0  0
   -4.4912   -4.1921    0.0000 C   0  0
   -4.4905   -5.0182    0.0000 C   0  0
   -3.7696   -5.4318    0.0000 C   0  0
   -3.0625   -5.0143    0.0000 C   0  0
   -5.2046   -5.4349    0.0000 Cl  0  0
  3  4  2  0
  8 11  2  0
  4  5  1  0
  2 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  2  0
  5  7  2  0
 13 15  1  0
  1  2  1  0
 15 16  2  0
  4  8  1  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8 10  2  0
 18 21  1  0
M  END

><pIC50 value against TTDS00306>
6.95078197732982

><pIC50 value against TTDR00212>
7.44855000202713

$$$$

  SciTegic01161211252D

 23 24  0  0  0  0            999 V2000
    8.0074  -23.0890    0.0000 C   0  0
    8.0062  -23.9164    0.0000 N   0  0
    8.7212  -24.3293    0.0000 C   0  0
    9.4376  -23.9160    0.0000 C   0  0
    9.4347  -23.0853    0.0000 C   0  0
    8.7194  -22.6762    0.0000 C   0  0
   10.1528  -24.3273    0.0000 S   0  0
   10.8666  -23.9137    0.0000 N   0  0
    9.7339  -25.0392    0.0000 O   0  0
   10.5590  -25.0392    0.0000 O   0  0
   10.1478  -22.6701    0.0000 N   0  0
   10.8638  -23.0799    0.0000 C   0  0
   11.5768  -22.6648    0.0000 C   0  0
   12.2928  -23.0746    0.0000 C   0  0
   12.2928  -23.8985    0.0000 C   0  0
   13.0081  -24.3082    0.0000 C   0  0
   13.7220  -23.8930    0.0000 C   0  0
   13.7162  -23.0636    0.0000 C   0  0
   13.0004  -22.6577    0.0000 C   0  0
   14.4386  -24.3019    0.0000 S   0  0
   15.1510  -23.8857    0.0000 N   0  0
   14.0217  -25.0142    0.0000 O   0  0
   14.8468  -25.0142    0.0000 O   0  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 17 20  1  0
  7 10  2  0
 20 21  1  0
  2  3  1  0
 20 22  2  0
  5 11  1  0
 20 23  2  0
M  END

><pIC50 value against TTDS00306>
7.2839966563652

><pIC50 value against TTDR00212>
7.82102305270683

$$$$

  SciTegic01161211222D

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

><pIC50 value against TTDS00306>
7.25963731050576

><pIC50 value against TTDR00212>
7.30102999566398

$$$$

          11280715472D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
8.25963731050576

><pIC50 value against TTDR00212>
8.13076828026902

$$$$

  SciTegic06011109532D

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

><pIC50 value against TTDS00306>
6.94309514866353

><pIC50 value against TTDR00212>
7.06048074738138

$$$$

  SciTegic01161211252D

 16 17  0  0  0  0            999 V2000
   -1.0098  -14.5708    0.0000 C   0  0
   -1.0109  -15.3982    0.0000 N   0  0
   -0.2961  -15.8110    0.0000 C   0  0
    0.4203  -15.3977    0.0000 C   0  0
    0.4175  -14.5672    0.0000 C   0  0
   -0.2979  -14.1580    0.0000 C   0  0
    1.1304  -14.1520    0.0000 S   0  0
    1.1355  -15.8091    0.0000 S   0  0
    1.8493  -15.3954    0.0000 N   0  0
    0.7167  -16.5208    0.0000 O   0  0
    1.5417  -16.5208    0.0000 O   0  0
    1.1273  -13.3270    0.0000 C   0  0
    1.7950  -12.8374    0.0000 S   0  0
    1.5371  -12.0537    0.0000 N   0  0
    0.7121  -12.0568    0.0000 N   0  0
    0.4601  -12.8424    0.0000 N   0  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
 15 16  1  0
  6  1  1  0
 13 14  1  0
  1  2  2  0
  5  7  1  0
  3  4  2  0
 12 13  1  0
 14 15  2  0
 16 12  2  0
M  END

><pIC50 value against TTDS00306>
7.24488773360493

><pIC50 value against TTDR00212>
8.29242982390206

$$$$

  SciTegic01161211233D

 28 30  0  0  0  0            999 V2000
   -3.8785  -21.9968    0.0000 C   0  0
   -3.8807  -22.8218    0.0000 C   0  0
   -3.1659  -23.2362    0.0000 C   0  0
   -2.4490  -22.8256    0.0000 C   0  0
   -2.4468  -22.0006    0.0000 C   0  0
   -3.1616  -21.5862    0.0000 C   0  0
   -3.1594  -20.7612    0.0000 S   0  0
   -3.1640  -19.9356    0.0000 N   0  0
   -2.3344  -20.7600    0.0000 O   0  0
   -3.9844  -20.7630    0.0000 O   0  0
   -5.3178  -26.9430    0.0000 C   0  0
   -5.3199  -27.7680    0.0000 C   0  0
   -4.6093  -28.1824    0.0000 C   0  0
   -4.6050  -26.5324    0.0000 C   0  0
   -3.8902  -26.9468    0.0000 C   0  0
   -3.8924  -27.7718    0.0000 C   0  0
   -3.1818  -28.1862    0.0000 O   0  0
   -2.4648  -27.7756    0.0000 C   0  0
   -2.4626  -26.9506    0.0000 C   0  0
   -3.1774  -26.5362    0.0000 C   0  0
   -1.7500  -28.1899    0.0000 O   0  0
   -3.1752  -25.7112    0.0000 C   0  0
   -3.8858  -25.2968    0.0000 C   0  0
   -4.6028  -25.7074    0.0000 O   0  0
   -6.0392  -28.1780    0.0000 O   0  0
   -6.7511  -27.7630    0.0000 C   0  0
   -3.1681  -24.0612    0.0000 N   0  0
   -3.8837  -24.4718    0.0000 N   0  0
  3  4  1  0
  7  9  2  0
  4  5  2  0
  7 10  2  0
  5  6  1  0
  6  1  2  0
  1  2  1  0
 11 12  2  0
 12 13  1  0
 13 16  2  0
 15 14  2  0
 14 11  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 18 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 12 25  1  0
  6  7  1  0
 25 26  1  0
  2  3  2  0
 27  3  1  0
  7  8  1  0
 23 28  1  0
 28 27  1  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR00212>
7.10790539730952

$$$$

  SciTegic11161111432D

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

><pIC50 value against TTDS00306>
7.65560772631489

><pIC50 value against TTDR00212>
8.10790539730952

$$$$

  SciTegic05161214222D

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

><pIC50 value against TTDS00306>
8.11918640771921

><pIC50 value against TTDR00212>
8.08618614761628

$$$$

  SciTegic12111210002D

 13 13  0  0  0  0            999 V2000
   -0.2167    1.6458    0.0000 C   0  0
    0.4042    1.9958    0.0000 S   0  0
   -0.7917    2.0625    0.0000 S   0  0
   -1.3667    1.6458    0.0000 C   0  0
   -0.4333    0.9667    0.0000 N   0  0
   -1.1458    0.9667    0.0000 N   0  0
   -1.9833    1.9958    0.0000 N   0  0
   -2.6000    1.6458    0.0000 C   0  0
    0.0542    2.6083    0.0000 O   0  0
    0.7667    2.6083    0.0000 O   0  0
    1.0208    1.6333    0.0000 N   0  0
   -2.6000    0.9333    0.0000 O   0  0
   -3.2167    2.0000    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4  3  1  0
  5  1  2  0
  6  5  1  0
  7  4  1  0
  8  7  1  0
  9  2  2  0
 10  2  2  0
 11  2  1  0
 12  8  2  0
 13  8  1  0
  4  6  2  0
M  END

><pIC50 value against TTDS00306>
9.09691001300806

><pIC50 value against TTDR00212>
9.09691001300806

$$$$

  SciTegic01161211242D

 16 17  0  0  0  0            999 V2000
   16.2483   -7.3563    0.0000 C   0  0
   16.2472   -8.1835    0.0000 C   0  0
   16.9618   -8.5962    0.0000 C   0  0
   16.9600   -6.9436    0.0000 C   0  0
   17.6752   -7.3527    0.0000 C   0  0
   17.6759   -8.1793    0.0000 C   0  0
   18.3910   -8.5902    0.0000 O   0  0
   19.1059   -8.1755    0.0000 C   0  0
   19.1011   -7.3457    0.0000 C   0  0
   18.3854   -6.9386    0.0000 C   0  0
   19.8217   -8.5851    0.0000 O   0  0
   19.8142   -6.9285    0.0000 C   0  0
   20.5310   -7.3365    0.0000 O   0  0
   19.8092   -6.1037    0.0000 O   0  0
   15.5340   -6.9441    0.0000 C   0  0
   15.5338   -6.1193    0.0000 O   0  0
  7  8  1  0
  5  4  2  0
  8  9  1  0
  4  1  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
  2  3  1  0
  5  6  1  0
  3  6  2  0
 12 13  1  0
 12 14  2  0
  9 12  1  0
  6  7  1  0
  1 15  1  0
  1  2  2  0
 15 16  1  0
M  END

><pIC50 value against TTDS00306>
5.42021640338319

><pIC50 value against TTDR00212>
5.20760831050175

$$$$

          11280715552D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    1.5455   -2.4106    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2858   -2.7686    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8631   -2.1754    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4787   -1.4449    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6593   -1.5927    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8932   -0.7363    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7182   -0.7409    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1368   -0.0282    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9619   -0.0329    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7263    0.6891    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3640   -0.7533    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1882   -0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6041   -0.0428    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1927    0.6748    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3698    0.6762    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8174   -2.7974    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8297   -3.6448    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5462   -4.0552    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1133   -4.0552    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1133   -4.8803    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5990   -3.6448    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.3154   -4.0552    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5990   -2.8198    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1133   -2.4052    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4292   -0.0453    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2527   -0.0451    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4280   -0.8703    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4319    0.7797    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3106   -2.4106    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3120   -1.5897    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6019   -1.1781    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0207   -2.8222    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 16  1  1  1     0  0
  7  8  1  0     0  0
  3  4  1  0     0  0
  8  9  1  0     0  0
  4  5  2  0     0  0
  8 10  2  0     0  0
  5  1  1  0     0  0
  9 11  2  0     0  0
 16 17  1  0     0  0
 17 18  1  6     0  0
 17 19  1  0     0  0
 19 20  1  1     0  0
 19 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 16 24  1  0     0  0
 11 12  1  0     0  0
 13 25  1  0     0  0
  4  6  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  2  0     0  0
  2  3  2  0     0  0
 25 28  2  0     0  0
 13 14  1  0     0  0
 23 29  1  1     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 15  9  1  0     0  0
 30 31  1  0     0  0
 29 32  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.42250820016277

><pIC50 value against TTDR00212>
6.41116827440579

$$$$

  SciTegic01161211252D

 24 26  0  0  0  0            999 V2000
   19.3440  -11.9866    0.0000 C   0  0
   19.3428  -12.8145    0.0000 N   0  0
   20.0582  -13.2277    0.0000 C   0  0
   20.7751  -12.8140    0.0000 C   0  0
   20.7722  -11.9830    0.0000 C   0  0
   20.0564  -11.5736    0.0000 C   0  0
   21.4906  -13.2257    0.0000 S   0  0
   22.2049  -12.8118    0.0000 N   0  0
   21.0716  -13.9379    0.0000 O   0  0
   21.8971  -13.9379    0.0000 O   0  0
   21.4856  -11.5675    0.0000 N   0  0
   22.2021  -11.9776    0.0000 N   0  0
   22.9154  -11.5621    0.0000 C   0  0
   23.6302  -11.9757    0.0000 S   0  0
   23.6189  -10.3247    0.0000 S   0  0
   22.9091  -10.7417    0.0000 N   0  0
   24.3405  -10.7345    0.0000 C   0  0
   24.3419  -11.5595    0.0000 C   0  0
   25.0559  -11.9691    0.0000 C   0  0
   25.7692  -11.5546    0.0000 C   0  0
   25.7637  -10.7264    0.0000 N   0  0
   25.0490  -10.3207    0.0000 C   0  0
   23.1979   -9.6060    0.0000 O   0  0
   24.0234   -9.6060    0.0000 O   0  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
 14 18  1  0
  4  7  1  0
 17 15  1  0
  3  4  2  0
 15 16  1  0
 16 13  2  0
  7  8  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  7 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
  5 11  1  0
 15 23  2  0
  5  6  2  0
 15 24  2  0
M  END

><pIC50 value against TTDS00306>
6.93181413825384

><pIC50 value against TTDR00212>
8.33724216831843

$$$$

  SciTegic01091216402D

 19 20  0  0  0  0            999 V2000
    0.6324   -4.1919    0.0000 S   0  0
    0.6299   -3.3661    0.0000 O   0  0
   -0.0840   -3.7812    0.0000 O   0  0
   -4.7168   -4.9139    0.0000 C   0  0
   -5.1340   -5.6250    0.0000 C   0  0
   -4.7268   -6.3395    0.0000 C   0  0
   -3.9027   -6.3444    0.0000 C   0  0
   -3.4874   -5.6287    0.0000 C   0  0
   -3.8969   -4.9169    0.0000 C   0  0
   -2.6600   -5.6252    0.0000 C   0  0
   -1.8342   -5.6256    0.0000 C   0  0
   -1.0084   -5.6260    0.0000 C   0  0
   -0.6004   -6.3407    0.0000 C   0  0
    0.2246   -6.3415    0.0000 C   0  0
    0.6387   -5.6260    0.0000 C   0  0
    0.2217   -4.9083    0.0000 C   0  0
   -0.6020   -4.9111    0.0000 C   0  0
    1.4582   -4.1893    0.0000 N   0  0
   -5.1259   -4.1965    0.0000 F   0  0
  8 10  1  0
  5  6  1  0
 10 11  3  0
 11 12  1  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
 16  1  1  0
  9  4  1  0
  1 18  1  0
  1  3  2  0
  4 19  1  0
M  END

><pIC50 value against TTDS00306>
5.66958622665081

><pIC50 value against TTDR00212>
7.24412514432751

$$$$

  SciTegic04151115542D

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

><pIC50 value against TTDS00306>
8.01322826573375

><pIC50 value against TTDR00212>
7.18641901143181

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDS00306>
7.42136079003193

><pIC50 value against TTDR00212>
8.0268721464003

$$$$

  SciTegic12011114592D

 43 48  0  0  0  0            999 V2000
    1.4532   -4.2054    0.0000 O   0  0
    2.2526   -4.4219    0.0000 S   0  0
    2.0404   -3.6213    0.0000 O   0  0
   -0.7223   -6.5823    0.0000 C   0  0
   -0.0545   -6.0986    0.0000 N   0  0
   -0.3103   -5.3122    0.0000 C   0  0
   -2.8661   -7.0034    0.0000 C   0  0
   -2.8673   -7.8302    0.0000 C   0  0
   -2.1529   -8.2427    0.0000 C   0  0
   -2.1547   -6.5909    0.0000 C   0  0
   -1.4399   -6.9998    0.0000 C   0  0
   -1.4411   -7.8322    0.0000 C   0  0
   -0.7247   -8.2472    0.0000 O   0  0
   -0.0013   -7.0018    0.0000 C   0  0
   -0.0026   -7.8302    0.0000 C   0  0
    0.7130   -8.2436    0.0000 C   0  0
    1.4304   -7.8299    0.0000 C   0  0
    1.4276   -6.9984    0.0000 C   0  0
    0.7115   -6.5887    0.0000 C   0  0
    2.1449   -8.2411    0.0000 N   0  0
    2.1461   -9.0655    0.0000 C   0  0
    2.8583   -7.8279    0.0000 C   0  0
    2.8606   -9.4768    0.0000 C   0  0
    3.5729   -8.2391    0.0000 C   0  0
   -3.5816   -8.2418    0.0000 N   0  0
   -4.2952   -7.8290    0.0000 C   0  0
   -5.0095   -8.2407    0.0000 C   0  0
   -3.5822   -9.0662    0.0000 C   0  0
   -4.2965   -9.4779    0.0000 C   0  0
   -1.3896   -6.0981    0.0000 C   0  0
   -1.1314   -5.3126    0.0000 C   0  0
   -1.6820   -4.6982    0.0000 C   0  0
   -2.4912   -4.8682    0.0000 C   0  0
   -2.7466   -5.6580    0.0000 C   0  0
   -2.1942   -6.2690    0.0000 C   0  0
    0.7653   -6.0167    0.0000 C   0  0
    1.2473   -6.6896    0.0000 C   0  0
    2.0690   -6.6064    0.0000 C   0  0
    2.4086   -5.8516    0.0000 C   0  0
    1.9202   -5.1793    0.0000 C   0  0
    1.1002   -5.2659    0.0000 C   0  0
    0.1741   -4.6450    0.0000 O   0  0
    3.0752   -4.3397    0.0000 N   0  0
 17 20  1  0
 11 10  2  0
 20 21  1  0
 10  7  1  0
 20 22  1  0
 11 12  1  0
 21 23  1  0
  4  5  1  0
 22 24  1  0
  5  6  1  0
  8 25  1  0
  6 31  1  0
 25 26  1  0
 11  4  1  0
 26 27  1  0
 12 13  1  0
 25 28  1  0
 13 15  1  0
 28 29  1  0
 14  4  1  0
 30  4  1  0
 30 31  2  0
 31 32  1  0
 14 15  2  0
 32 33  2  0
  7  8  2  0
 33 34  1  0
 15 16  1  0
 34 35  2  0
 35 30  1  0
  2  1  2  0
  5 36  1  0
 16 17  2  0
 36 37  2  0
  8  9  1  0
 37 38  1  0
 17 18  1  0
 38 39  2  0
  9 12  2  0
 39 40  1  0
 18 19  2  0
 40 41  2  0
 41 36  1  0
 19 14  1  0
  6 42  2  0
 40  2  1  0
  3  2  2  0
  2 43  1  0
M  END

><pIC50 value against TTDS00306>
7.6675615400844

><pIC50 value against TTDR00212>
7.97881070093006

$$$$

          11280715032D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR00212>
7.69897000433602

$$$$

  SciTegic01161211223D

 22 23  0  0  0  0            999 V2000
   -1.4254  -22.1303    0.0000 N   0  0
   -0.7087  -22.5405    0.0000 C   0  0
    0.0049  -22.1249    0.0000 C   0  0
    0.7176  -22.5368    0.0000 C   0  0
    1.4307  -22.1220    0.0000 C   0  0
    1.4281  -21.2953    0.0000 C   0  0
    0.7063  -20.8853    0.0000 C   0  0
   -0.0038  -21.3025    0.0000 C   0  0
    2.1410  -20.8788    0.0000 S   0  0
    2.8583  -21.2880    0.0000 N   0  0
    1.5515  -20.2902    0.0000 O   0  0
    2.5482  -20.1610    0.0000 O   0  0
   -2.1389  -22.5459    0.0000 S   0  0
   -2.8556  -22.1357    0.0000 C   0  0
   -2.7276  -23.1263    0.0000 O   0  0
   -1.5557  -23.1263    0.0000 O   0  0
   -2.8548  -21.3108    0.0000 C   0  0
   -3.5706  -20.9006    0.0000 C   0  0
   -4.2852  -21.3163    0.0000 C   0  0
   -4.2794  -22.1463    0.0000 C   0  0
   -3.5630  -22.5527    0.0000 C   0  0
   -5.0025  -20.9070    0.0000 N   0  0
  9 11  2  0
  5  6  2  0
  9 12  2  0
  1  2  1  0
  1 13  1  0
  6  7  1  0
 13 14  1  0
  3  4  2  0
 13 15  2  0
  7  8  2  0
 13 16  2  0
  8  3  1  0
 14 17  2  0
 17 18  1  0
  6  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 14  1  0
  2  3  1  0
 19 22  1  0
M  END

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR00212>
8.45593195564972

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   14.7275  -13.1247    0.0000 C   0  0
   14.0120  -12.7141    0.0000 C   0  0
   13.2977  -13.1293    0.0000 C   0  0
   13.2984  -13.9555    0.0000 C   0  0
   12.5842  -14.3682    0.0000 N   0  3
   12.5841  -15.1982    0.0000 O   0  0
   11.8652  -13.9641    0.0000 O   0  5
   15.4381  -11.8835    0.0000 C   0  0
   15.4381  -12.7089    0.0000 N   0  0
   16.1510  -13.1195    0.0000 C   0  0
   16.8640  -12.7089    0.0000 C   0  0
   16.8640  -11.8835    0.0000 C   0  0
   16.1510  -11.4686    0.0000 C   0  0
   17.5805  -11.4749    0.0000 O   0  0
   17.5788  -13.1247    0.0000 S   0  0
   18.2948  -12.7109    0.0000 N   0  0
   17.1636  -13.8371    0.0000 O   0  0
   17.9890  -13.8371    0.0000 O   0  0
   14.1898  -15.1684    0.0000 N   0  0
   15.0092  -15.2525    0.0000 O   0  0
   15.3410  -14.4989    0.0000 N   0  0
   14.7308  -13.9517    0.0000 C   0  0
   14.0177  -14.3629    0.0000 C   0  0
  8 13  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  5  6  2  0
 11 15  1  0
  5  7  1  0
 15 16  1  0
  8  9  1  0
 15 17  2  0
  3  4  2  0
 15 18  2  0
  9  1  1  0
 22 23  1  0
  4 23  1  0
 22  1  1  0
 20 21  1  0
  4  5  1  0
  2  3  1  0
 19 20  1  0
 21 22  2  0
 23 19  2  0
M  CHG  2   5   1   7  -1
M  END

><pIC50 value against TTDS00306>
7.2518119729938

><pIC50 value against TTDR00212>
7.1249387366083

$$$$

          11280715142D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    2.5875    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    7.8292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9917    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    3.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    3.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792    7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042    7.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542    7.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0167    4.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9667    8.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7667    3.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8167    1.6833    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3542    3.1208    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5167    1.7000    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9917    0.2583    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3292    0.2708    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2750    6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042    6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042    5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  3  2  0     0  0
  7  5  2  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10 21  2  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  8  1  0     0  0
 14  2  1  0     0  0
 15  8  2  0     0  0
 16  3  1  0     0  0
 17  4  1  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20  7  1  0     0  0
 21 25  1  0     0  0
 22 24  2  0     0  0
 23 13  1  0     0  0
 24 23  1  0     0  0
 25 23  2  0     0  0
  6  7  1  0     0  0
 22 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR00212>
8.29242982390206

$$$$

  SciTegic05161214222D

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

><pIC50 value against TTDS00306>
6.27984069659404

><pIC50 value against TTDR00212>
8.06550154875643

$$$$

  Mrv0541 04051115152D          

 11 11  0  0  0  0            999 V2000
    0.6997    0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -1.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292   -0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    1.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    1.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -1.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
6.29242982390206

><pIC50 value against TTDR00212>
5.43533393574791

$$$$

  Mrv0541 04051115152D          

 19 19  0  0  0  0            999 V2000
    0.4532    0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613    0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758   -0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613    1.7536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613    2.5786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    1.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863    1.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -0.7214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -1.4359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801   -0.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -1.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    0.9286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -1.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -2.3714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -1.8013    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.5464    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 14 11  2  0  0  0  0
 13 11  2  0  0  0  0
 12 11  1  0  0  0  0
  6 11  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
  5 16  1  0  0  0  0
  6  5  2  0  0  0  0
  1  6  1  0  0  0  0
  5  4  1  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  8  7  1  0  0  0  0
  3 15  1  0  0  0  0
 10  7  2  0  0  0  0
  9  7  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.20760831050175

><pIC50 value against TTDR00212>
7.34678748622466

$$$$

  SciTegic01161211252D

 14 14  0  0  0  0            999 V2000
   14.7152  -17.8291    0.0000 C   0  0
   14.7141  -18.6565    0.0000 N   0  0
   15.4289  -19.0694    0.0000 C   0  0
   16.1453  -18.6560    0.0000 C   0  0
   16.1425  -17.8255    0.0000 C   0  0
   15.4271  -17.4164    0.0000 C   0  0
   16.8554  -17.4103    0.0000 N   0  0
   16.8605  -19.0674    0.0000 S   0  0
   17.5743  -18.6538    0.0000 N   0  0
   16.4417  -19.7792    0.0000 O   0  0
   17.2667  -19.7792    0.0000 O   0  0
   17.5714  -17.8201    0.0000 C   0  0
   18.2843  -17.4049    0.0000 C   0  0
   19.0003  -17.8147    0.0000 C   0  0
  5  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
M  END

><pIC50 value against TTDS00306>
6.87614835903291

><pIC50 value against TTDR00212>
7.77211329538633

$$$$

          11280715482D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   -0.5125    1.6750    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6375   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2042    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3375    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5208    2.5083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2042   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375    0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  3  2  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  2  2  0     0  0
 12  8  1  0     0  0
 13  3  1  0     0  0
 14 13  2  0     0  0
 15 14  1  0     0  0
 16 12  2  0     0  0
 17 12  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 15 10  2  0     0  0
 20 19  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.82390874094432

><pIC50 value against TTDR00212>
8

$$$$

  SciTegic04151115542D

 21 22  0  0  0  0            999 V2000
    1.6610   -8.9290    0.0000 C   0  0
    0.8365   -8.9237    0.0000 C   0  0
    0.4215   -9.6339    0.0000 C   0  0
    0.8298  -10.3500    0.0000 C   0  0
    1.6574  -10.3513    0.0000 C   0  0
    2.0687   -9.6404    0.0000 C   0  0
    2.8950   -9.6422    0.0000 S   0  0
    3.3066  -10.3586    0.0000 N   0  0
    3.1048   -8.8386    0.0000 O   0  0
    3.7182   -9.6399    0.0000 O   0  0
   -0.4043   -9.6269    0.0000 N   0  0
   -1.1198   -9.2132    0.0000 C   0  0
   -1.8357   -9.6258    0.0000 N   0  0
   -1.1191   -8.3869    0.0000 O   0  0
   -2.5509   -9.2120    0.0000 C   0  0
   -2.5484   -8.3855    0.0000 C   0  0
   -3.2628   -7.9719    0.0000 C   0  0
   -3.9797   -8.3844    0.0000 C   0  0
   -3.9777   -9.2150    0.0000 C   0  0
   -3.2627   -9.6250    0.0000 C   0  0
   -4.6954   -7.9717    0.0000 Br  0  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 18 21  1  0
M  END

><pIC50 value against TTDS00306>
5.88941028970075

><pIC50 value against TTDR00212>
8.10237290870956

$$$$

  Mrv0541 04051115152D          

 10 10  0  0  0  0            999 V2000
   -0.9546   -0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546   -1.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   -0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744   -0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    1.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
6.22184874961636

><pIC50 value against TTDR00212>
5.45222529461218

$$$$

          11280715122D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
6.35654732351381

><pIC50 value against TTDR00212>
6.35654732351381

$$$$

  CDK    9/16/09,9:48

  9  9  0  0  0  0  0  0  0  0999 V2000
   -2.8037   -1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049   -2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905   -3.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -2.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -0.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985   -4.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  6  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  3  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.96657624451305

><pIC50 value against TTDR00212>
5.03621217265444

$$$$

  SciTegic08241115302D

 25 26  0  0  0  0            999 V2000
    2.0250   -3.0917    0.0000 O   0  0
    2.8500   -3.0958    0.0000 S   0  0
    2.4411   -2.3793    0.0000 O   0  0
    2.1444   -4.3375    0.0000 C   0  0
    2.1432   -5.1648    0.0000 C   0  0
    2.8580   -5.5777    0.0000 C   0  0
    3.5745   -5.1644    0.0000 C   0  0
    3.5716   -4.3338    0.0000 C   0  0
    2.8562   -3.9247    0.0000 C   0  0
    3.5670   -2.6851    0.0000 N   0  0
    2.8578   -6.4027    0.0000 C   0  0
    2.1433   -6.8150    0.0000 O   0  0
    3.5722   -6.8154    0.0000 O   0  0
    4.2868   -6.4031    0.0000 C   0  0
    5.0011   -6.8157    0.0000 C   0  0
    4.9970   -7.6386    0.0000 C   0  0
    5.7105   -8.0512    0.0000 C   0  0
    6.4261   -7.6388    0.0000 C   0  0
    6.4236   -6.8095    0.0000 C   0  0
    5.7095   -6.4007    0.0000 C   0  0
    7.1410   -8.0505    0.0000 C   0  0
    7.8550   -7.6372    0.0000 O   0  0
    8.5699   -8.0490    0.0000 N   0  3
    9.2888   -7.6368    0.0000 O   0  0
    8.5757   -8.8751    0.0000 O   0  5
  2  1  2  0
  3  2  2  0
  9  4  1  0
 11 13  1  0
  4  5  2  0
 13 14  1  0
  9  2  1  0
 14 15  1  0
  6  7  2  0
 15 16  2  0
  2 10  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  7  8  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
  5  6  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  8  9  2  0
 11 12  2  0
 23 24  2  0
 23 25  1  0
M  CHG  2  23   1  25  -1
M  END

><pIC50 value against TTDS00306>
6.70333480973847

><pIC50 value against TTDR00212>
6.83268266525182

$$$$

          11280715542D 1   1.00000     0.00000     0

 62 65  0     1  0            999 V2000
   -0.2871   -1.7908    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4285   -1.3785    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1399   -1.7908    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1399   -2.6155    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8176   -3.0875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4285   -3.0279    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2871   -2.6155    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8285   -3.9130    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6199   -4.1525    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0912   -3.4729    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5895   -2.8156    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9157   -3.4540    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3443   -4.1586    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1688   -4.1397    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5974   -4.8444    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5648   -3.4163    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1993   -5.5678    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6272   -6.2720    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4526   -6.2536    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8482   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4180   -4.8238    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8821   -6.9575    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2893   -7.6684    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5919   -6.5378    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1751   -7.3822    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4295   -3.8502    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2822   -4.2623    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2812   -5.0846    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9949   -3.8519    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0022   -3.0287    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7176   -2.6160    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4327   -3.0293    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7179   -1.7902    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0012   -1.3782    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0009   -0.5534    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4295   -0.5525    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1452   -0.1405    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2825   -0.1451    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2802    0.6761    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9924    1.0925    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.7086    0.6818    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.7126   -0.1457    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8599   -0.5543    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5757   -0.1423    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8589   -1.3801    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4233   -0.5552    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1335   -0.1446    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1328    0.6758    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8441   -0.5541    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4221    1.0973    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4190    1.9230    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1325    2.3385    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7023    2.3331    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9890    1.9177    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2727    2.3272    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2692    3.1523    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4401    1.9117    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4327    1.0836    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1420    0.6701    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8549    1.0777    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5643    0.6642    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8583    1.8989    0.0000 O   0  0  0  0  0  0           0  0  0
  7 30  1  1     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
  1  7  1  0     0  0
 31 32  1  0     0  0
 10 12  1  0     0  0
 31 33  2  0     0  0
 12 13  1  0     0  0
  1 34  1  6     0  0
 13 14  1  0     0  0
 35 34  1  6     0  0
 14 15  1  0     0  0
  2 36  1  1     0  0
 14 16  2  0     0  0
 36 37  1  0     0  0
 35 38  1  0     0  0
 15 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 35 42  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 41 42  1  0     0  0
 21 15  1  0     0  0
 37 43  1  0     0  0
 19 22  1  0     0  0
 43 44  1  0     0  0
 22 23  1  0     0  0
 43 45  2  0     0  0
  8  9  2  0     0  0
 42 46  1  6     0  0
 22 24  2  0     0  0
 46 47  1  0     0  0
 22 25  2  0     0  0
 47 48  2  0     0  0
  1  2  1  0     0  0
 47 49  1  0     0  0
  2  3  1  0     0  0
 41 50  1  1     0  0
  5  8  1  0     0  0
 50 51  1  0     0  0
  9 10  1  0     0  0
 51 52  2  0     0  0
 10 11  2  0     0  0
 51 53  1  0     0  0
 40 54  1  6     0  0
  6 26  1  6     0  0
 54 55  1  0     0  0
 11  5  1  0     0  0
 55 56  2  0     0  0
 26 27  1  0     0  0
 55 57  1  0     0  0
  3  4  1  0     0  0
 39 58  1  1     0  0
 27 28  2  0     0  0
 58 59  1  0     0  0
  4  5  1  1     0  0
 59 60  1  0     0  0
 27 29  1  0     0  0
 60 61  1  0     0  0
  4  6  1  0     0  0
 60 62  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.1249387366083

><pIC50 value against TTDR00212>
8.10237290870956

$$$$

  Mrv0541 04051115152D          

 23 24  0  0  0  0            999 V2000
   -1.9540   -0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -0.8921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1895   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    1.9531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    1.1524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065    2.6676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    2.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084    1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -0.0671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072    0.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -0.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -0.8921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184   -1.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829   -0.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
 21  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
 15  2  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  1  0  0  0
  5 19  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  2  0  0  0  0
 17 16  2  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 21 19  1  0  0  0  0
 23 22  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR00212>
8.52287874528034

$$$$

  CDK    9/16/09,10:1

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0315  -13.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508  -12.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7476  -12.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0295  -11.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185  -12.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153  -12.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301  -11.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479  -12.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5352  -13.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4657  -13.3207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8791  -12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0588  -14.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229  -12.5053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1722  -13.7318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076  -11.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826  -11.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173  -11.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  2 10  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 11  2  0  0  0  0 
  1  2  2  0  0  0  0 
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
  8 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
9

><pIC50 value against TTDR00212>
8.26760624017703

$$$$

  SciTegic11151111262D

 21 22  0  0  0  0            999 V2000
   -3.3046    3.7519    0.0000 N   0  0
   -3.3046    2.9269    0.0000 S   0  0
   -4.1296    2.9269    0.0000 O   0  0
   -2.4796    2.9269    0.0000 O   0  0
   -3.3046    2.1019    0.0000 C   0  0
   -2.5901    1.6894    0.0000 C   0  0
   -1.8757    2.1019    0.0000 Cl  0  0
   -2.5901    0.8644    0.0000 C   0  0
   -3.3046    0.4519    0.0000 C   0  0
   -3.3046   -0.3731    0.0000 N   0  0
   -2.5901   -0.7856    0.0000 C   0  0
   -2.5901   -1.6106    0.0000 C   0  0
   -1.9227   -2.0955    0.0000 C   0  0
   -2.1776   -2.8801    0.0000 C   0  0
   -3.0026   -2.8801    0.0000 C   0  0
   -3.2576   -2.0955    0.0000 O   0  0
   -4.0191    0.8644    0.0000 C   0  0
   -4.0191    1.6894    0.0000 C   0  0
   -4.7335    0.4519    0.0000 C   0  0
   -5.4480    0.8644    0.0000 O   0  0
   -4.7335   -0.3731    0.0000 O   0  0
  1  2  1  0
  3  2  2  0
  4  2  2  0
  5  2  1  0
  5  6  2  0
  5 18  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 17  9  1  0
 11 10  1  0
 11 12  1  0
 12 13  2  0
 12 16  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
M  END

><pIC50 value against TTDS00306>
7.18708664335714

><pIC50 value against TTDR00212>
6.58335949266172

$$$$

  SciTegic12011114242D

 18 18  0  0  0  0            999 V2000
    4.1447   -4.2087    0.0000 C   0  0
    4.1435   -5.0361    0.0000 N   0  0
    4.8585   -5.4490    0.0000 C   0  0
    5.5750   -5.0356    0.0000 C   0  0
    5.5721   -4.2051    0.0000 C   0  0
    4.8567   -3.7958    0.0000 C   0  0
    6.2820   -3.7911    0.0000 N   0  3
    6.9984   -4.2027    0.0000 C   0  0
    7.7108   -3.7881    0.0000 C   0  0
    7.7082   -2.9621    0.0000 C   0  0
    6.9871   -2.5525    0.0000 C   0  0
    6.2776   -2.9694    0.0000 C   0  0
    6.2901   -5.4471    0.0000 S   0  0
    6.2914   -6.2721    0.0000 N   0  0
    6.6964   -4.7296    0.0000 O   0  0
    7.1131   -5.4463    0.0000 O   0  0
    8.4206   -2.5460    0.0000 C   0  0
    5.3547   -2.8252    0.0000 Cl  0  5
  8  9  1  0
  1  2  2  0
  9 10  2  0
  4  5  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  7  1  0
  5  6  2  0
  4 13  1  0
  6  1  1  0
 13 14  1  0
  2  3  1  0
 13 15  2  0
 13 16  2  0
  7  8  2  0
 10 17  1  0
  3  4  2  0
M  CHG  2   7   1  18  -1
M  END

><pIC50 value against TTDS00306>
6.40782324260413

><pIC50 value against TTDR00212>
8.04575749056067

$$$$

  SciTegic12011114592D

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

><pIC50 value against TTDS00306>
6.5543957967264

><pIC50 value against TTDR00212>
8.04095860767891

$$$$

          11280715542D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
    2.7331  -24.6277    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4495  -24.2144    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4466  -23.3838    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7313  -22.9747    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1596  -22.9686    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1646  -24.6257    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750  -25.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5772  -23.9113    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7555  -25.3421    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0182  -24.2148    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0178  -23.3920    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3090  -22.9832    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5959  -23.3927    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5963  -24.2155    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3098  -24.6289    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5917  -25.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0219  -25.0454    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8756  -23.3784    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  6  9  2  0     0  0
 10 11  2  0     0  0
  4 11  1  0     0  0
  1  2  2  0     0  0
  3  5  1  0     0  0
 10  1  1  0     0  0
  2  6  1  0     0  0
  2  3  1  0     0  0
 10 15  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
  6  7  1  0     0  0
 15 16  2  0     0  0
 15 17  2  0     0  0
  6  8  2  0     0  0
  5 18  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.42021640338319

><pIC50 value against TTDR00212>
6.96657624451305

$$$$

  Mrv0541 04051115152D          

 15 15  0  0  0  0            999 V2000
    1.5293    0.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    0.2121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8149   -0.6129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5293   -1.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -1.0254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1004   -1.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -0.6129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3285   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -1.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    0.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004    0.6246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1004    1.4496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004    2.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246    1.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    1.4496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
 11  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.34198860334289

><pIC50 value against TTDR00212>
5.31875876262441

$$$$

  SciTegic05161214222D

 40 42  0  0  0  0            999 V2000
   12.5612  -25.1281    0.0000 C   0  0
   12.5601  -25.9544    0.0000 C   0  0
   13.2739  -26.3667    0.0000 C   0  0
   13.9893  -25.9539    0.0000 C   0  0
   13.9865  -25.1246    0.0000 C   0  0
   13.2721  -24.7160    0.0000 C   0  0
   14.7035  -26.3647    0.0000 S   0  0
   15.4163  -25.9517    0.0000 N   0  0
   14.2853  -27.0755    0.0000 O   0  0
   15.1091  -27.0755    0.0000 O   0  0
   11.1339  -23.4809    0.0000 N   0  0
   10.4205  -23.8929    0.0000 C   0  0
    9.7070  -23.4812    0.0000 N   0  0
   10.4207  -24.7167    0.0000 S   0  0
    9.7068  -22.6573    0.0000 C   0  0  2  0  0  0
   11.8475  -23.8926    0.0000 N   0  0
   11.8477  -24.7164    0.0000 C   0  0
   11.1343  -25.1285    0.0000 O   0  0
   10.4224  -22.2390    0.0000 O   0  0
   10.4251  -21.4206    0.0000 C   0  0  1  0  0  0
    9.7129  -21.0031    0.0000 C   0  0  2  0  0  0
    8.9954  -21.4134    0.0000 C   0  0  1  0  0  0
    8.9943  -22.2412    0.0000 C   0  0  1  0  0  0
    8.2770  -22.6487    0.0000 O   0  0
    8.2825  -20.9981    0.0000 O   0  0
    9.7131  -20.1793    0.0000 O   0  0
   11.1380  -21.0083    0.0000 C   0  0
   11.8507  -21.4241    0.0000 O   0  0
   10.4302  -19.7712    0.0000 C   0  0  1  0  0  0
   11.1374  -20.1857    0.0000 O   0  0
   11.8512  -19.7788    0.0000 C   0  0  1  0  0  0
   11.8579  -18.9585    0.0000 C   0  0  2  0  0  0
   11.1455  -18.5395    0.0000 C   0  0  1  0  0  0
   10.4264  -18.9489    0.0000 C   0  0  1  0  0  0
    9.7131  -18.5343    0.0000 O   0  0
   11.1500  -17.7157    0.0000 O   0  0
   12.5731  -18.5504    0.0000 O   0  0
   12.5614  -20.1986    0.0000 C   0  0
   12.5564  -21.0223    0.0000 O   0  0
    9.7153  -19.3593    0.0000 H   0  0
  2  3  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  4  7  1  0
 15 13  1  1
  3  4  2  0
 11 16  1  0
  7  8  1  0
 16 17  1  0
 17  1  1  0
 17 18  2  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
 15 19  1  0
 15 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 22 25  1  1
 21 26  1  6
 20 27  1  1
 27 28  1  0
 29 26  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 33 36  1  1
 32 37  1  6
 31 38  1  1
 38 39  1  0
 29 40  1  1
M  END

><pIC50 value against TTDS00306>
6.96257350205938

><pIC50 value against TTDR00212>
8.08618614761628

$$$$

  SciTegic01161211252D

 14 14  0  0  0  0            999 V2000
   -4.9926  -19.6564    0.0000 C   0  0
   -4.9938  -20.4837    0.0000 N   0  0
   -4.2790  -20.8964    0.0000 C   0  0
   -3.5626  -20.4832    0.0000 C   0  0
   -3.5655  -19.6528    0.0000 C   0  0
   -4.2808  -19.2436    0.0000 C   0  0
   -2.8526  -19.2376    0.0000 S   0  0
   -2.8476  -20.8945    0.0000 S   0  0
   -2.1339  -20.4809    0.0000 N   0  0
   -3.2664  -21.6062    0.0000 O   0  0
   -2.4415  -21.6062    0.0000 O   0  0
   -2.8558  -18.4127    0.0000 C   0  0
   -2.1429  -17.9975    0.0000 C   0  0
   -1.4306  -17.5783    0.0000 N   0  0
  5  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  3  0
M  END

><pIC50 value against TTDS00306>
7.040481623027

><pIC50 value against TTDR00212>
7.80966830182971

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00306>
6.82390874094432

><pIC50 value against TTDR00212>
7.30102999566398

$$$$

          11280715122D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    2.5667   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -1.3625    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9250   -1.0542    0.0000 S   0  0  0  0  0  0           0  0  0
    1.2292   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4417   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5125   -1.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2083   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3500   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2083   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3458   -0.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9208   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7833   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4958   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 16  1  0     0  0
 12  2  1  0     0  0
 13  8  2  0     0  0
 14 11  2  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 11  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.13667713987954

><pIC50 value against TTDR00212>
6.13667713987954

$$$$

  SciTegic12141210072D

 38 39  0  0  0  0            999 V2000
   12.3445   -3.3568    0.0000 C   0  0
    1.7243   -3.3568    0.0000 C   0  0
   13.1522   -3.1334    0.0000 S   0  0
    0.9280   -3.1162    0.0000 S   0  0
   11.6914   -2.8585    0.0000 S   0  0
    2.3887   -2.8413    0.0000 S   0  0
    3.0589   -3.3224    0.0000 C   0  0
   11.0212   -3.3396    0.0000 C   0  0
    1.9820   -4.1129    0.0000 N   0  0
   12.0981   -4.1301    0.0000 N   0  0
    2.8069   -4.0958    0.0000 N   0  0
   11.2790   -4.1129    0.0000 N   0  0
   10.2995   -2.9272    0.0000 N   0  0
    3.7692   -2.9100    0.0000 N   0  0
    4.4852   -3.3396    0.0000 C   0  0
    9.5949   -3.3396    0.0000 C   0  0
   13.3756   -3.9411    0.0000 O   0  0
   12.9230   -2.3257    0.0000 O   0  0
    1.1572   -2.3257    0.0000 O   0  0
    0.6932   -3.9239    0.0000 O   0  0
    8.5638   -4.8691    0.0000 C   0  0
    6.6219   -4.5941    0.0000 C   0  0
   13.9427   -2.9100    0.0000 N   0  0
    0.1261   -2.8928    0.0000 N   0  0
    5.9173   -3.3396    0.0000 N   0  0
    8.1686   -3.3396    0.0000 N   0  0
    4.4738   -4.1645    0.0000 O   0  0
    9.5949   -4.1645    0.0000 O   0  0
    8.8845   -2.9272    0.0000 C   0  0
    5.2070   -2.9272    0.0000 C   0  0
    7.3379   -4.1817    0.0000 O   0  0
    9.3887   -4.8691    0.0000 O   0  0
    5.9116   -4.1645    0.0000 C   0  0
    8.1628   -4.1645    0.0000 C   0  0
    7.4582   -2.9272    0.0000 C   0  0
    6.6333   -2.9444    0.0000 C   0  0
    8.1514   -5.5908    0.0000 O   0  0
    6.6162   -5.4190    0.0000 O   0  0
  2  6  1  0
  3  1  1  0
  4  2  1  0
  5  1  1  0
  6  7  1  0
  7 14  1  0
  8  5  1  0
  9 11  1  0
 10  1  2  0
 11  7  2  0
 12 10  1  0
 13  8  1  0
 14 15  1  0
 15 30  1  0
 16 13  1  0
 17  3  2  0
 18  3  2  0
 19  4  2  0
 20  4  2  0
 21 34  1  0
 22 33  1  0
 23  3  1  0
 24  4  1  0
 25 36  1  0
 26 29  1  0
 27 15  2  0
 28 16  2  0
 29 16  1  0
 30 25  1  0
 31 22  2  0
 32 21  2  0
 33 25  1  0
 34 26  1  0
 35 26  1  0
 36 35  1  0
 37 21  1  0
 38 22  1  0
  8 12  2  0
  9  2  2  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR00212>
8.67778070526608

$$$$

  SciTegic12011113542D

 24 25  0  0  0  0            999 V2000
   24.1475  -12.1434    0.0000 O   0  0
   23.7442  -12.8632    0.0000 S   0  0
   24.5691  -12.8526    0.0000 O   0  0
   21.6108  -11.6209    0.0000 C   0  0
   21.6025  -12.4462    0.0000 C   0  0
   22.3144  -12.8615    0.0000 C   0  0
   23.0315  -12.4518    0.0000 C   0  0
   23.0322  -11.6225    0.0000 C   0  0
   22.3196  -11.2110    0.0000 C   0  0
   23.7427  -13.6912    0.0000 N   0  0
   20.8804  -11.2108    0.0000 N   0  0
   18.7552  -12.4830    0.0000 N   0  0
   19.4776  -12.8864    0.0000 C   0  0
   20.1859  -12.4626    0.0000 N   0  0
   20.1732  -11.6356    0.0000 C   0  0
   19.4461  -11.2342    0.0000 N   0  0
   18.7407  -11.6603    0.0000 C   0  0
   18.0186  -11.2612    0.0000 N   0  0
   17.3120  -11.6870    0.0000 C   0  0
   16.5899  -11.2880    0.0000 C   0  0
   17.3274  -12.5119    0.0000 C   0  0
   16.5745  -10.4631    0.0000 O   0  0
   15.8833  -11.7138    0.0000 O   0  0
   19.4899  -13.7113    0.0000 Cl  0  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
  9  4  1  0
 17 18  1  0
  7  2  1  0
 18 19  1  0
  3  2  2  0
 19 20  1  0
  2 10  1  0
 19 21  1  0
 11  4  1  0
 20 22  1  0
  5  6  1  0
 20 23  2  0
 13 24  1  0
 15 11  1  0
M  END

><pIC50 value against TTDS00306>
6.25103713874384

><pIC50 value against TTDR00212>
8.23657200643706

$$$$

  SciTegic01161211212D

 18 19  0  0  0  0            999 V2000
   -0.7939   -8.0285    0.0000 C   0  0
   -0.7951   -8.8567    0.0000 N   0  0
   -0.0795   -9.2699    0.0000 C   0  0
    0.6376   -8.8562    0.0000 C   0  0
    0.6347   -8.0249    0.0000 C   0  0
   -0.0813   -7.6153    0.0000 C   0  0
    1.3484   -7.6093    0.0000 O   0  0
    1.3534   -9.2680    0.0000 S   0  0
    2.0679   -8.8539    0.0000 N   0  0
    0.9342   -9.9804    0.0000 O   0  0
    1.7600   -9.9804    0.0000 O   0  0
    1.3452   -6.7835    0.0000 C   0  0
    2.0606   -6.3727    0.0000 C   0  0
    2.0579   -5.5477    0.0000 C   0  0
    1.3406   -5.1368    0.0000 C   0  0
    0.6246   -5.5568    0.0000 C   0  0
    0.6309   -6.3804    0.0000 C   0  0
    1.3364   -4.3110    0.0000 F   0  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  4  8  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
M  END

><pIC50 value against TTDS00306>
7.02502800570193

><pIC50 value against TTDR00212>
8.16115090926274

$$$$

          11280714492D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    5.7292    0.6208    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1667   -2.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4542   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -2.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7375   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4500    1.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292    1.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4542   -3.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167   -2.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9792   -2.9792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3042   -1.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4542   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4 15  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11  2  1  0     0  0
 12  2  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15 17  1  0     0  0
 16 13  1  0     0  0
 17 14  2  0     0  0
 15 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.87614835903291

><pIC50 value against TTDR00212>
7.50863830616573

$$$$

          11280715422D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    5.1167    0.0375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -4.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417    0.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917    0.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167   -3.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -3.2667    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1167    0.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -5.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4042   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  1  0     0  0
  6  2  2  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 15  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  3  2  0     0  0
 14  3  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 13  1  0     0  0
 19  5  1  0     0  0
 20 12  1  0     0  0
 21 19  2  0     0  0
 22 21  1  0     0  0
 15 18  2  0     0  0
 20 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR00212>
7.88605664769316

$$$$
