
  SciTegic07061118172D

 30 33  0  0  0  0            999 V2000
   15.1319   -0.0333    0.0000 C   0  0
   15.1307   -0.8607    0.0000 C   0  0
   15.8456   -1.2735    0.0000 C   0  0
   16.5620   -0.8602    0.0000 C   0  0
   16.5591   -0.0297    0.0000 C   0  0
   15.8438    0.3795    0.0000 C   0  0
   14.4159   -1.2726    0.0000 O   0  0
   15.8454   -2.0985    0.0000 O   0  0
   17.2771   -1.2716    0.0000 O   0  0
   17.2784   -2.0966    0.0000 C   0  0
   15.1308   -2.5109    0.0000 C   0  0
   13.7018   -0.8595    0.0000 C   0  0
   15.8413    1.2045    0.0000 N   0  0
   16.5545    1.6191    0.0000 C   0  0
   17.2681    1.2063    0.0000 N   0  0
   17.9808    1.6203    0.0000 C   0  0
   17.9788    2.4462    0.0000 C   0  0
   17.2581    2.8563    0.0000 C   0  0
   16.5483    2.4400    0.0000 N   0  0
   18.6963    1.2096    0.0000 N   0  0
   19.4098    1.6239    0.0000 C   0  0
   20.1231    1.2095    0.0000 C   0  0
   20.1139    2.8595    0.0000 N   0  0
   19.4039    2.4436    0.0000 C   0  0
   20.8344    2.4490    0.0000 C   0  0
   20.8349    1.6268    0.0000 C   0  0
   21.5460    1.2179    0.0000 C   0  0
   22.2572    1.6301    0.0000 C   0  0
   22.2527    2.4554    0.0000 C   0  0
   21.5410    2.8606    0.0000 C   0  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  3  8  1  0
 16 17  2  0
 17 18  1  0
  4  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 26  1  0
  8 11  1  0
 25 23  1  0
  5  6  2  0
 23 24  2  0
 24 21  1  0
  7 12  1  0
  6  1  1  0
 25 26  1  0
  6 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
  2  7  1  0
 29 30  1  0
 30 25  2  0
M  END

><pIC50 value against TTDS00008>
7.0268721464003

><pIC50 value against TTDC00088>
6.14813039927023

$$$$

  Mrv0541 04051115152D          

 18 20  0  0  0  0            999 V2000
   -1.9364   -0.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -1.6467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713    0.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.3118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -0.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  2  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
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
 18  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 18 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 15  1  0  0  0  0
 17 18  2  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDC00088>
7.45593195564972

$$$$

  Mrv0541 04051115152D          

 22 24  0  0  0  0            999 V2000
   -1.0655   -0.4796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -1.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -1.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    0.7579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    2.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655    1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2089    0.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -1.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -0.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
 10  9  2  0  0  0  0
  9 21  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDC00088>
6

$$$$

  SciTegic02211115552D

 20 23  0  0  0  0            999 V2000
   11.4048   -2.3045    0.0000 C   0  0
   11.4036   -3.1305    0.0000 C   0  0
   12.1173   -3.5427    0.0000 C   0  0
   12.1155   -1.8924    0.0000 N   0  0
   12.8297   -2.3009    0.0000 C   0  0
   12.8300   -3.1305    0.0000 C   0  0
   13.6191   -3.3867    0.0000 N   0  0
   14.1067   -2.7153    0.0000 N   0  0
   13.6187   -2.0443    0.0000 C   0  0
   13.8743   -1.2648    0.0000 C   0  0
   14.6575   -1.0099    0.0000 N   0  0
   13.3900   -0.5986    0.0000 C   0  0
   13.8738    0.0680    0.0000 C   0  0
   14.6601   -0.1879    0.0000 C   0  0
   15.2727    0.3647    0.0000 C   0  0
   15.1002    1.1730    0.0000 C   0  0
   14.3096    1.4192    0.0000 C   0  0
   13.6931    0.8743    0.0000 C   0  0
   15.7087    1.7281    0.0000 O   0  0
   16.4937    1.4787    0.0000 C   0  0
 10 11  1  0
  4  1  1  0
  5  6  1  0
 11 14  1  0
 13 12  1  0
 12 10  2  0
  9 10  1  0
  2  3  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
  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
 19 20  1  0
M  END

><pIC50 value against TTDS00008>
6.50863830616573

><pIC50 value against TTDC00088>
5.39794000867204

$$$$

  CDK    9/16/09,9:54

 38 44  0  0  0  0  0  0  0  0999 V2000
   13.0719   -5.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -5.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2703   -6.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8853   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4001   -5.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0903   -6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7297   -6.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4308   -6.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2309   -5.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0917   -5.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2740   -6.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9033   -5.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6908   -6.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9652   -6.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2780   -6.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3151   -7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0454   -7.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7295   -7.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7646   -4.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5652   -4.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8011   -4.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1463   -3.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5058   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7164   -3.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5828   -3.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1337   -2.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4122   -2.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3996   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6780   -1.2195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6655   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9439    0.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3745    0.0303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3620    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0728    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0606    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3385    2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6272    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6429    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15  8  1  0  0  0  0 
  9 19  1  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 14  1  0  0  0  0 
 23 24  2  0  0  0  0 
  4  1  1  0  0  0  0 
 21 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 11  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 12  2  0  0  0  0 
 28 29  1  0  0  0  0 
 12 10  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  2  0  0  0  0 
  3  6  2  0  0  0  0 
 30 32  1  0  0  0  0 
 13 14  2  0  0  0  0 
 32 33  1  0  0  0  0 
  6  7  1  0  0  0  0 
 33 34  2  0  0  0  0 
 14 15  1  0  0  0  0 
 34 35  1  0  0  0  0 
  7  8  1  0  0  0  0 
 35 36  2  0  0  0  0 
 15 16  2  0  0  0  0 
 36 37  1  0  0  0  0 
  9  5  1  0  0  0  0 
 37 38  2  0  0  0  0 
 38 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.36653154442041

><pIC50 value against TTDC00088>
5.29242982390206

$$$$

  SciTegic01161211222D

 22 24  0  0  0  0            999 V2000
   11.4778   -5.8006    0.0000 N   0  0
   12.1511   -6.2769    0.0000 N   0  0
   12.8120   -5.7839    0.0000 C   0  0
   12.5474   -5.0029    0.0000 C   0  0
   11.7229   -5.0133    0.0000 C   0  0
   12.9445   -4.2777    0.0000 N   0  0
   13.7707   -4.2589    0.0000 N   0  0
   14.1674   -3.5341    0.0000 C   0  0
   13.6010   -6.0295    0.0000 O   0  0
   11.3096   -4.2977    0.0000 C   0  0
   11.7233   -3.5840    0.0000 C   0  0
   11.3108   -2.8689    0.0000 C   0  0
   10.4836   -2.8686    0.0000 C   0  0
   10.0707   -3.5893    0.0000 C   0  0
   10.4856   -4.3013    0.0000 C   0  0
   14.9911   -3.5174    0.0000 C   0  0
   15.3878   -2.7934    0.0000 N   0  0
   14.9583   -2.0864    0.0000 C   0  0
   14.1281   -2.1079    0.0000 C   0  0
   13.7351   -2.8324    0.0000 C   0  0
   10.0694   -2.1536    0.0000 O   0  0
    9.2431   -2.1548    0.0000 C   0  0
 10 11  2  0
  1  2  1  0
 11 12  1  0
  4  6  2  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 15 10  1  0
  2  3  1  0
  8 16  2  0
  7  8  1  0
 16 17  1  0
  3  4  1  0
 17 18  2  0
  3  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20  8  1  0
  5 10  1  0
 13 21  1  0
  5  1  2  0
 21 22  1  0
M  END

><pIC50 value against TTDS00008>
5.46852108295775

><pIC50 value against TTDC00088>
7.20760831050175

$$$$

          11280715012D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    6.9792   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1417   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4167   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2375   -0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -3.5125    0.0000 F   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  5  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  9  1  0     0  0
 11  1  1  0     0  0
 12  8  2  0     0  0
 13 11  1  0     0  0
 14  8  1  0     0  0
 15  4  2  0     0  0
 16 11  2  0     0  0
 17 12  1  0     0  0
 18 14  2  0     0  0
 19  5  1  0     0  0
 20 18  1  0     0  0
 21 13  1  0     0  0
 22 18  1  0     0  0
 10  3  1  0     0  0
 19 21  1  0     0  0
  7 12  1  0     0  0
 17 20  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDC00088>
7.08618614761628

$$$$

  SciTegic12111210002D

 33 38  0  0  0  0            999 V2000
   -0.4417    1.8667    0.0000 C   0  0
    0.3833    1.8667    0.0000 C   0  0
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   -0.6958    2.6542    0.0000 C   0  0
   -0.8542    1.1542    0.0000 C   0  0
    0.6417    2.6542    0.0000 C   0  0
   -0.0292    3.1375    0.0000 N   0  0
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    1.4250    2.9083    0.0000 O   0  0
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  2  1  2  0
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  5  1  1  0
  6  2  1  0
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 11  3  2  0
 12  8  1  0
 13  5  1  0
 14  3  1  0
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 23 22  1  0
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 28 16  1  0
 29 17  1  0
 30 25  2  0
 31 26  2  0
 32 30  1  0
 33 31  1  0
  7  6  1  0
 17 15  1  0
  8 10  2  0
 28 32  2  0
 33 29  2  0
 18 24  1  0
M  END

><pIC50 value against TTDS00008>
5.4089353929735

><pIC50 value against TTDC00088>
5.63827216398241

$$$$

  SciTegic06011109532D

 17 19  0  0  0  0            999 V2000
   11.5568   -9.5021    0.0000 C   0  0
   11.5556  -10.3285    0.0000 C   0  0
   12.2697  -10.7410    0.0000 C   0  0
   12.2679   -9.0898    0.0000 C   0  0
   12.9824   -9.4984    0.0000 C   0  0
   12.9873  -10.3286    0.0000 C   0  0
   13.7784  -10.5805    0.0000 N   0  0
   14.2624   -9.9060    0.0000 N   0  0
   13.7705   -9.2374    0.0000 C   0  0
   14.1762   -8.5199    0.0000 N   0  0
   10.8436  -10.7403    0.0000 C   0  0
   10.1298  -10.3260    0.0000 C   0  0
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   10.1358  -12.7983    0.0000 N   0  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  9 10  1  0
  5  6  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
  2 11  1  0
  6  7  1  0
 15 17  1  0
M  END

><pIC50 value against TTDS00008>
6.07572071393812

><pIC50 value against TTDC00088>
6.55284196865778

$$$$

  CDK    9/16/09,10:4

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.6889   -7.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9771   -7.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -7.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5391   -8.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -8.4652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -7.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459   -7.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1215   -6.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -5.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -6.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2931   -4.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -5.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354   -6.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035   -7.2293    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264   -4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -4.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103   -3.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046   -3.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 13  2  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 24  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDC00088>
5.32790214206428

$$$$

          11280715012D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    6.6792    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -2.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9167   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1167    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250    1.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9375    1.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5000   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4625    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  5  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10  9  1  0     0  0
 11  1  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14 13  2  0     0  0
 15 14  1  0     0  0
 16 11  1  0     0  0
 17  4  2  0     0  0
 18 11  2  0     0  0
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 20 15  2  0     0  0
 21 14  1  0     0  0
 22 15  1  0     0  0
 23  5  1  0     0  0
 24 16  1  0     0  0
 10  3  1  0     0  0
 24 23  1  0     0  0
  8 12  1  0     0  0
 19 21  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.20760831050175

><pIC50 value against TTDC00088>
8.39794000867204

$$$$

  SciTegic01161211232D

 26 29  0  0  0  0            999 V2000
   -5.8590  -17.9252    0.0000 C   0  0
   -5.8603  -18.7528    0.0000 C   0  0
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   -5.1532  -16.6874    0.0000 C   0  0
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   -4.7450  -15.4150    0.0000 C   0  0
   -5.5702  -15.4192    0.0000 N   0  0
   -5.8214  -16.2050    0.0000 C   0  0
   -6.5403  -16.6098    0.0000 C   0  0
   -4.2632  -14.7453    0.0000 N   0  0
   -0.8598  -17.5153    0.0000 N   0  0
   -0.1477  -17.9287    0.0000 C   0  0
    0.5636  -17.5182    0.0000 C   0  0
    0.5661  -16.6927    0.0000 O   0  0
   -0.1492  -16.2797    0.0000 C   0  0
   -0.8668  -16.6920    0.0000 C   0  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
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 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END

><pIC50 value against TTDS00008>
7.35654732351381

><pIC50 value against TTDC00088>
6.4089353929735

$$$$

  SciTegic01181116592D

 23 26  0  0  0  0            999 V2000
   -3.4973    1.0292    0.0000 C   0  0
   -3.4984    0.2018    0.0000 N   0  0
   -2.7836   -0.2110    0.0000 C   0  0
   -2.7854    1.4420    0.0000 C   0  0
   -2.0700    1.0328    0.0000 N   0  0
   -2.0698    0.2064    0.0000 C   0  0
   -1.2837   -0.0488    0.0000 N   0  0
   -0.7980    0.6200    0.0000 C   0  0
   -1.2841    1.2884    0.0000 C   0  0
   -1.0328    2.0694    0.0000 C   0  0
   -0.2482    2.3246    0.0000 C   0  0
   -0.2485    3.1496    0.0000 N   0  0
   -1.0333    3.4043    0.0000 N   0  0
   -1.5179    2.7366    0.0000 C   0  0
   -2.7814   -1.0360    0.0000 N   0  0
   -3.4948   -1.4504    0.0000 C   0  0
   -4.2526   -1.1160    0.0000 S   0  0
   -4.8030   -1.7306    0.0000 N   0  0
   -4.3886   -2.4440    0.0000 C   0  0
   -3.5821   -2.2702    0.0000 C   0  0
   -4.2118    1.4415    0.0000 S   0  0
   -4.9262    1.0289    0.0000 C   0  0
   -4.7220   -3.1986    0.0000 C   0  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
  1 21  1  0
  4  1  2  0
 21 22  1  0
  5  6  1  0
 19 23  1  0
M  END

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDC00088>
5.64340056427503

$$$$

          11280715252D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    8.8417   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5250   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2042   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -2.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1625   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7375   -3.8292    0.0000 N   0  0  3  0  0  0           0  0  0
   11.5167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1042   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3417   -2.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1375    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
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   11.5167   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.2542   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9542   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5542   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3625   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2167   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3417   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11 10  1  0     0  0
 12 13  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15 14  1  0     0  0
 16 12  2  0     0  0
 17  5  2  0     0  0
 18  6  2  0     0  0
 19 28  1  0     0  0
 20 33  1  0     0  0
 21 29  1  0     0  0
 22  9  1  0     0  0
 23 11  1  0     0  0
 24 13  2  0     0  0
 25 14  2  0     0  0
 26 15  2  0     0  0
 27 34  2  0     0  0
 28 23  1  0     0  0
 29 22  1  0     0  0
 30 19  1  0     0  0
 31 32  1  0     0  0
 32 21  1  0     0  0
 33 30  1  0     0  0
 34 24  1  0     0  0
 35 25  1  0     0  0
 36 35  2  0     0  0
  7  5  1  0     0  0
 11 15  1  0     0  0
  9 12  1  0     0  0
 36 26  1  0     0  0
 16 27  1  0     0  0
 31 20  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.44855000202713

><pIC50 value against TTDC00088>
5.61278819968627

$$$$

  CDK    9/16/09,9:55

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.5096   -4.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910   -5.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -5.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1599   -4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9500   -4.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9842   -4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4402   -5.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   -4.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2690   -4.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2331   -5.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9278   -5.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6628   -5.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6987   -4.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9996   -4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0343   -3.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476   -6.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6234   -6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799   -6.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585   -6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   -7.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -8.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245   -8.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641   -7.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535   -9.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -8.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867   -9.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -9.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200  -10.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -8.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
  3  4  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8 11  1  0  0  0  0 
 18 19  1  0  0  0  0 
 10  9  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9  7  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
  4  5  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 27  1  0  0  0  0 
  4  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
 10 15  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 12  1  0  0  0  0 
 28 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.72124639904717

><pIC50 value against TTDC00088>
5.08618614761628

$$$$

  SciTegic06011109532D

 40 43  0  0  0  0            999 V2000
  -10.1943   -3.0608    0.0000 C   0  0
  -10.1923   -3.8890    0.0000 C   0  0
   -9.4756   -4.3025    0.0000 C   0  0
   -8.7653   -3.8887    0.0000 C   0  0
   -8.7640   -3.0574    0.0000 C   0  0
   -9.4812   -2.6479    0.0000 C   0  0
  -10.9098   -4.3015    0.0000 O   0  0
  -11.6227   -3.8887    0.0000 C   0  0
   -8.0507   -2.6449    0.0000 C   0  0
   -7.3395   -3.0566    0.0000 N   0  0
   -7.3402   -3.8813    0.0000 N   0  0
   -6.5565   -4.1390    0.0000 C   0  0
   -6.0683   -3.4715    0.0000 C   0  0
   -6.5506   -2.8034    0.0000 C   0  0
   -6.2986   -2.0193    0.0000 N   0  0
   -5.2401   -3.4726    0.0000 N   0  0
   -4.8266   -2.7587    0.0000 C   0  0
   -4.0016   -2.7598    0.0000 C   0  0
   -5.2381   -2.0436    0.0000 O   0  0
   -3.5931   -3.4799    0.0000 C   0  0
   -2.7688   -3.4814    0.0000 C   0  0
   -2.3545   -2.7669    0.0000 C   0  0
   -2.7705   -2.0495    0.0000 C   0  0
   -3.5933   -2.0516    0.0000 C   0  0
   -4.0070   -1.3377    0.0000 C   0  0
   -2.3577   -4.1966    0.0000 N   0  0
   -1.5327   -4.1981    0.0000 C   0  0
   -1.1214   -4.9130    0.0000 N   0  0
   -1.1188   -3.4844    0.0000 O   0  0
   -0.2964   -4.9142    0.0000 C   0  0
    0.1128   -5.6299    0.0000 C   0  0
    0.9370   -5.6315    0.0000 C   0  0
    1.3514   -4.9171    0.0000 C   0  0
    0.9356   -4.1996    0.0000 C   0  0
    0.1127   -4.2015    0.0000 C   0  0
    2.1764   -4.9172    0.0000 Cl  0  0
    1.3466   -3.4843    0.0000 C   0  0
    2.1716   -3.4827    0.0000 F   0  0
    0.9327   -2.7707    0.0000 F   0  0
    1.7542   -2.7667    0.0000 F   0  0
  5  6  2  0
 18 20  2  0
  6  1  1  0
 20 21  1  0
  2  7  1  0
 21 22  2  0
  7  8  1  0
 22 23  1  0
  5  9  1  0
 23 24  2  0
 24 18  1  0
  9 10  1  0
 24 25  1  0
 13 14  2  0
 21 26  1  0
 11 12  2  0
 26 27  1  0
 10 11  1  0
 27 28  1  0
 12 13  1  0
 27 29  2  0
 14 10  1  0
 28 30  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  1  2  2  0
 32 33  2  0
 13 16  1  0
 33 34  1  0
  2  3  1  0
 34 35  2  0
 35 30  1  0
 16 17  1  0
 33 36  1  0
  3  4  2  0
 34 37  1  0
 17 18  1  0
 37 38  1  0
  4  5  1  0
 37 39  1  0
 17 19  2  0
 37 40  1  0
M  END

><pIC50 value against TTDS00008>
8.02594909720712

><pIC50 value against TTDC00088>
8.67162039656126

$$$$

  CDK    6/4/10,11:42

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

><pIC50 value against TTDS00008>
8.60205999132796

><pIC50 value against TTDC00088>
5.16115090926275

$$$$

          11280715012D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    7.4750    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -1.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3792   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -3.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7042   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -1.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8875   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5167    1.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7917   -2.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7542   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7292    0.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3 14  1  0     0  0
  4  6  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11 10  1  0     0  0
 12  1  1  0     0  0
 13  8  2  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18 12  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 12  2  0     0  0
 22 13  1  0     0  0
 23 14  1  0     0  0
 24  6  1  0     0  0
 25 18  1  0     0  0
 26 19  1  0     0  0
 11  4  1  0     0  0
 25 24  1  0     0  0
  9 13  1  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.18045606445813

><pIC50 value against TTDC00088>
8.39794000867204

$$$$

          11280715462D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -0.8500    1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8500    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    2.3083    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2833    1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    2.3083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8500   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8500   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0000    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    2.3333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.2917   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  2  1  0     0  0
  9 11  2  0     0  0
 10 16  2  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  9  1  0     0  0
 15 13  2  0     0  0
 16 19  1  0     0  0
 17 15  1  0     0  0
 18 22  1  0     0  0
 19  6  2  0     0  0
 20 24  1  0     0  0
 21 23  1  0     0  0
 22 14  1  0     0  0
 23 12  2  0     0  0
 24 18  1  0     0  0
 25 21  2  0     0  0
  4  7  1  0     0  0
  9 10  1  0     0  0
 15 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.45593195564972

><pIC50 value against TTDC00088>
8.15490195998574

$$$$

          11280714502D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    2.6417   -3.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2375   -2.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1875   -2.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8917   -4.1917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8042   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -3.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6375   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0750   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542    0.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9250   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  6  3  1  1     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  5  2  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11 13  1  0     0  0
 12  4  1  0     0  0
 13 10  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 14  2  0     0  0
 17 15  2  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
  4 20  1  6     0  0
 21 13  1  0     0  0
  4 22  1  1     0  0
 23 18  2  0     0  0
 24 20  2  0     0  0
  1 25  1  6     0  0
 26 20  1  0     0  0
 27 14  1  0     0  0
 28 15  1  0     0  0
 29 17  1  0     0  0
 30 16  1  0     0  0
 31 26  1  0     0  0
 32 35  1  0     0  0
 33 34  1  0     0  0
 34 27  2  0     0  0
 35 28  2  0     0  0
 12  6  1  0     0  0
 10 16  1  0     0  0
  7  3  1  0     0  0
  9 17  1  0     0  0
 30 33  2  0     0  0
  9 11  2  0     0  0
 18 19  1  0     0  0
 32 29  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.36653154442041

><pIC50 value against TTDC00088>
6.58502665202918

$$$$

  Mrv0541 04051115152D          

 28 30  0  0  0  0            999 V2000
    0.0351   -3.4801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -3.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -4.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -3.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -2.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -1.8003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912   -2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -1.9727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418   -1.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623   -1.1328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -0.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    0.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -1.2191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    0.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    1.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    1.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    3.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990    1.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    3.1929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280    3.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010    3.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260    2.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  2  8  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  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 12  1  0  0  0  0
 14 12  1  0  0  0  0
 17 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 22 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.49485002168009

><pIC50 value against TTDC00088>
9.30102999566398

$$$$

          11280715452D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -0.6500    1.0083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2333    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3125    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583    0.8333    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1083    1.2458    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8000    2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208    2.4208    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.3958    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.3333    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1083    2.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5042    1.8458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8833    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7708    1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2125    3.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875    0.2083    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3958    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  4  1  0     0  0
  9  8  2  0     0  0
 10  8  1  0     0  0
 11 20  2  0     0  0
 12  5  1  0     0  0
 13  7  2  0     0  0
 14  7  2  0     0  0
 15  4  2  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18  9  1  0     0  0
 19  2  1  0     0  0
 20 24  1  0     0  0
 21 23  2  0     0  0
 22 12  1  0     0  0
 23 22  1  0     0  0
 24 22  2  0     0  0
 25  9  1  0     0  0
  5  3  1  0     0  0
 18 16  2  0     0  0
 21 11  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.29242982390206

><pIC50 value against TTDC00088>
9.39794000867204

$$$$

  CDK    9/16/09,10:6

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

><pIC50 value against TTDS00008>
6.36451625318509

><pIC50 value against TTDC00088>
6.33535802444387

$$$$

  Mrv0541 04051115152D          

 23 26  0  0  0  0            999 V2000
    0.4908    2.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    1.6847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    2.3992    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342   -0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -1.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -1.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -3.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -2.5532    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
  8  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 16  7  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 15  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  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
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDC00088>
5.48148606012211

$$$$

  SciTegic01161211252D

 24 26  0  0  0  0            999 V2000
   -3.8188   -5.5801    0.0000 N   0  0
   -3.1461   -6.0560    0.0000 N   0  0
   -2.4855   -5.5635    0.0000 C   0  0
   -2.7499   -4.7828    0.0000 C   0  0
   -3.5739   -4.7932    0.0000 C   0  0
   -2.3530   -4.0581    0.0000 N   0  0
   -1.5274   -4.0393    0.0000 N   0  0
   -1.1310   -3.3149    0.0000 C   0  0
   -1.6970   -5.8088    0.0000 O   0  0
   -3.9870   -4.0782    0.0000 C   0  0
   -3.5735   -3.3649    0.0000 C   0  0
   -3.9858   -2.6502    0.0000 C   0  0
   -4.8125   -2.6499    0.0000 C   0  0
   -5.2251   -3.3701    0.0000 C   0  0
   -4.8105   -4.0818    0.0000 C   0  0
   -0.3078   -3.2982    0.0000 C   0  0
    0.0887   -2.5747    0.0000 C   0  0
   -0.3405   -1.8682    0.0000 C   0  0
   -1.1702   -1.8898    0.0000 C   0  0
   -1.5630   -2.6138    0.0000 C   0  0
   -5.2264   -1.9353    0.0000 O   0  0
   -6.0593   -1.9365    0.0000 C   0  0
    0.9143   -2.5563    0.0000 O   0  0
    1.3430   -3.2621    0.0000 C   0  0
 11 12  1  0
  4  6  2  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 15 10  1  0
  2  3  1  0
  8 16  2  0
  7  8  1  0
 16 17  1  0
  3  4  1  0
 17 18  2  0
  3  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20  8  1  0
  5 10  1  0
 13 21  1  0
  5  1  2  0
 21 22  1  0
 10 11  2  0
 17 23  1  0
  1  2  1  0
 23 24  1  0
M  END

><pIC50 value against TTDS00008>
5.74472749489669

><pIC50 value against TTDC00088>
7.02227639471115

$$$$

  SciTegic01181116592D

 25 28  0  0  0  0            999 V2000
    5.3313    2.8276    0.0000 N   0  0
    4.9027    1.0257    0.0000 C   0  0
    5.7289    1.0198    0.0000 N   0  0
    4.3939    1.6769    0.0000 C   0  0
    4.5874    2.4806    0.0000 C   0  0
    3.9889    3.0481    0.0000 C   0  0
    3.1965    2.8132    0.0000 C   0  0
    3.0060    2.0054    0.0000 C   0  0
    3.6060    1.4413    0.0000 C   0  0
    6.0743    2.4628    0.0000 C   0  0
    6.2512    1.6571    0.0000 C   0  0
    7.0722    1.5764    0.0000 C   0  0
    7.4027    2.3323    0.0000 N   0  0
    6.7859    2.8800    0.0000 N   0  0
    4.4893    0.3143    0.0000 C   0  0
    3.6630    0.3191    0.0000 C   0  0
    3.2476   -0.3930    0.0000 C   0  0
    3.6572   -1.1103    0.0000 C   0  0
    4.4867   -1.1111    0.0000 C   0  0
    4.8983   -0.3984    0.0000 C   0  0
    5.7235   -0.3996    0.0000 Cl  0  0
    2.2114    1.7652    0.0000 N   0  3
    2.0223    0.9621    0.0000 O   0  0
    1.6104    2.3306    0.0000 O   0  5
    7.4896    0.8645    0.0000 C   0  0
  4  2  1  0
  5  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  5  1  1  0
  6  7  2  0
 15 16  2  0
 11  3  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  2  3  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 15  1  0
  2 15  1  0
  9  4  1  0
 20 21  1  0
 10 11  1  0
  1 10  1  0
 22 23  2  0
 22 24  1  0
  8 22  1  0
  4  5  2  0
 12 25  1  0
M  CHG  2  22   1  24  -1
M  END

><pIC50 value against TTDS00008>
7.14266750356873

><pIC50 value against TTDC00088>
7.45593195564972

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00008>
8.92081875395237

><pIC50 value against TTDC00088>
9.44369749923271

$$$$

  SciTegic01161211252D

 22 24  0  0  0  0            999 V2000
    4.2879  -26.9909    0.0000 N   0  0
    4.9610  -27.4673    0.0000 N   0  0
    5.6222  -26.9743    0.0000 C   0  0
    5.3576  -26.1931    0.0000 C   0  0
    4.5329  -26.2035    0.0000 C   0  0
    5.7547  -25.4679    0.0000 N   0  0
    6.5808  -25.4490    0.0000 N   0  0
    6.9777  -24.7242    0.0000 C   0  0
    6.4112  -27.2198    0.0000 O   0  0
    4.1195  -25.4879    0.0000 C   0  0
    4.5333  -24.7741    0.0000 C   0  0
    4.1207  -24.0590    0.0000 N   0  0
    3.2936  -24.0586    0.0000 C   0  0
    2.8805  -24.7794    0.0000 C   0  0
    3.2956  -25.4917    0.0000 C   0  0
    7.8015  -24.7075    0.0000 C   0  0
    8.1982  -23.9833    0.0000 C   0  0
    7.7687  -23.2764    0.0000 C   0  0
    6.9384  -23.2979    0.0000 C   0  0
    6.5454  -24.0224    0.0000 C   0  0
    2.8853  -26.2090    0.0000 O   0  0
    2.0590  -26.2124    0.0000 C   0  0
 10 11  2  0
  1  2  1  0
 11 12  1  0
  4  6  2  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 15 10  1  0
  2  3  1  0
  8 16  2  0
  7  8  1  0
 16 17  1  0
  3  4  1  0
 17 18  2  0
  3  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20  8  1  0
  5 10  1  0
 15 21  1  0
  5  1  2  0
 21 22  1  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDC00088>
7.11918640771921

$$$$

  SciTegic01161211222D

 27 29  0  0  0  0            999 V2000
    5.4234    1.1922    0.0000 C   0  0
    5.6366    1.9902    0.0000 C   0  0
    5.0527    2.5717    0.0000 C   0  0
    4.2555    2.3565    0.0000 C   0  0
    4.0455    1.5545    0.0000 C   0  0
    4.6308    0.9764    0.0000 C   0  0
    6.0082    0.6102    0.0000 C   0  0
    5.7966   -0.1872    0.0000 N   0  0
    5.0280   -0.4845    0.0000 N   0  0
    5.0731   -1.3083    0.0000 C   0  0
    5.8705   -1.5199    0.0000 N   0  0
    6.3182   -0.8269    0.0000 C   0  0
    4.4333   -1.8290    0.0000 N   0  0
    3.6623   -1.5353    0.0000 C   0  0
    3.5340   -0.7212    0.0000 C   0  0
    2.7640   -0.4273    0.0000 C   0  0
    2.1231   -0.9483    0.0000 C   0  0
    2.2574   -1.7666    0.0000 C   0  0
    3.0275   -2.0566    0.0000 C   0  0
    1.3518   -0.6555    0.0000 S   0  0
    2.0625   -0.2375    0.0000 O   0  0
    0.6333   -1.0625    0.0000 N   0  0
    0.5500   -0.4375    0.0000 O   0  0
    6.8046    0.8257    0.0000 O   0  0
    7.1420   -0.7814    0.0000 N   0  0
    6.4332    2.2048    0.0000 F   0  0
    4.4214    0.1784    0.0000 F   0  0
 10 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 11 12  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  9 10  2  0
 17 20  1  0
  4  5  1  0
 20 21  2  0
  2  3  1  0
 20 22  1  0
  5  6  2  0
 20 23  2  0
  8  9  1  0
  7 24  2  0
 10 11  1  0
 12 25  1  0
 12  8  1  0
  2 26  1  0
  6  1  1  0
  6 27  1  0
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDC00088>
8.69897000433602

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
    9.4296  -28.4262    0.0000 C   0  0
    9.4296  -29.2535    0.0000 C   0  0
   10.1422  -29.6603    0.0000 N   0  0
   10.1422  -28.0056    0.0000 C   0  0
   10.8548  -28.4262    0.0000 C   0  0
   10.8546  -29.2496    0.0000 C   0  0
   11.6386  -29.5053    0.0000 N   0  0
   12.1227  -28.8357    0.0000 C   0  0
   11.6385  -28.1710    0.0000 C   0  0
   12.0774  -27.4724    0.0000 C   0  0
   12.9042  -27.4999    0.0000 C   0  0
   13.3609  -28.1877    0.0000 O   0  0
   13.4083  -26.8477    0.0000 C   0  0
   14.1855  -27.1347    0.0000 C   0  0
   14.1578  -27.9579    0.0000 C   0  0
   14.8521  -28.3932    0.0000 C   0  0
   15.5791  -28.0064    0.0000 C   0  0
   15.6072  -27.1797    0.0000 C   0  0
   14.9075  -26.7485    0.0000 C   0  0
   14.9359  -25.9217    0.0000 O   0  0
   13.1814  -26.0556    0.0000 O   0  0
   11.8953  -30.2883    0.0000 C   0  0
   10.1427  -27.1838    0.0000 C   0  0
   10.8597  -26.7686    0.0000 C   0  0
   10.8601  -25.9421    0.0000 C   0  0
   10.1442  -25.5297    0.0000 C   0  0
    9.4264  -25.9461    0.0000 C   0  0
    9.4299  -26.7710    0.0000 C   0  0
   10.1430  -24.7025    0.0000 C   0  0
   10.8577  -24.2855    0.0000 N   0  0
    9.4272  -24.2875    0.0000 O   0  0
   11.5735  -24.7004    0.0000 C   0  0
   12.2881  -24.2834    0.0000 C   0  0
   13.0085  -24.6983    0.0000 O   0  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  9  5  1  0
 19 20  1  0
  5  4  1  0
 13 21  2  0
  9 10  1  0
  7 22  1  0
  5  6  2  0
 10 11  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
 25 26  2  0
  1  2  1  0
 26 27  1  0
 12 15  1  0
 27 28  2  0
 28 23  1  0
  4 23  1  0
 14 13  1  0
 26 29  1  0
 13 11  1  0
 29 30  1  0
  1  4  2  0
 29 31  2  0
  2  3  2  0
 30 32  1  0
 14 15  2  0
 32 33  1  0
  3  6  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDC00088>
7.44977164694491

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
   10.7136   -8.3660    0.0000 C   0  0
   10.7256   -9.1906    0.0000 C   0  0
   11.4439   -9.5891    0.0000 C   0  0
   12.1514   -9.1648    0.0000 C   0  0
   12.1374   -8.3434    0.0000 C   0  0
   11.4166   -7.9410    0.0000 C   0  0
    6.4693   -6.9036    0.0000 C   0  0
    6.4666   -6.0729    0.0000 C   0  0
    5.7485   -5.6589    0.0000 C   0  0
    5.0381   -6.0717    0.0000 C   0  0
    7.1846   -5.6601    0.0000 C   0  0
    7.9043   -6.0704    0.0000 S   0  0
    8.5195   -5.5143    0.0000 C   0  0
    8.1777   -4.7673    0.0000 N   0  0
    7.3590   -4.8486    0.0000 C   0  0
    9.2460   -5.9209    0.0000 N   0  0
    9.2584   -6.7448    0.0000 C   0  0
    9.9792   -7.1441    0.0000 C   0  0  2  0  0  0
    9.9937   -7.9659    0.0000 C   0  0
   10.6854   -6.7189    0.0000 N   0  0
    5.5751   -8.1260    0.0000 C   0  0
    5.7516   -7.3142    0.0000 C   0  0
    5.0387   -6.9017    0.0000 C   0  0
    4.4207   -7.4627    0.0000 N   0  0
    4.7583   -8.2074    0.0000 C   0  0
   12.8736   -9.5657    0.0000 C   0  0
   12.8875  -10.3916    0.0000 F   0  0
   13.5819   -9.1407    0.0000 F   0  0
   13.5867   -9.9784    0.0000 F   0  0
    4.3458   -8.9231    0.0000 O   0  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
  3  4  2  0
 13 16  1  0
  7  8  1  0
 16 17  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19  1  1  0
  4  5  1  0
 18 20  1  1
 22 23  1  0
  9 10  1  0
 10 23  2  0
  2  3  1  0
  8 11  1  0
 12 13  1  0
 21 22  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
  4 26  1  0
  6  1  1  0
 26 27  1  0
  1  2  2  0
 26 28  1  0
 22  7  2  0
 26 29  1  0
 11 12  1  0
 25 30  2  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDC00088>
6.73282827159699

$$$$

          11280715442D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
   -0.7708   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4958    0.9208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7708    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833    2.1583    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4833   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1958   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3708    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5667   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7417   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10  2  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13  9  1  0     0  0
 14  5  1  0     0  0
 15 11  2  0     0  0
 16  8  2  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
  6  5  1  0     0  0
 10 15  1  0     0  0
 12 13  1  0     0  0
 17 20  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.48945498979339

><pIC50 value against TTDC00088>
6.35654732351381

$$$$

  SciTegic01181116592D

 22 25  0  0  0  0            999 V2000
    5.3899   -4.9157    0.0000 N   0  0
    4.9614   -6.7177    0.0000 C   0  0
    5.7875   -6.7236    0.0000 N   0  0
    4.4524   -6.0665    0.0000 C   0  0
    4.6460   -5.2627    0.0000 C   0  0
    4.0474   -4.6952    0.0000 C   0  0
    3.2550   -4.9301    0.0000 C   0  0
    3.0645   -5.7379    0.0000 C   0  0
    3.6645   -6.3019    0.0000 C   0  0
    6.1329   -5.2805    0.0000 C   0  0
    6.3099   -6.0863    0.0000 C   0  0
    7.1309   -6.1670    0.0000 C   0  0
    7.4615   -5.4110    0.0000 N   0  0
    6.8446   -4.8632    0.0000 N   0  0
    4.5479   -7.4291    0.0000 C   0  0
    3.7215   -7.4244    0.0000 C   0  0
    3.3061   -8.1364    0.0000 C   0  0
    3.7157   -8.8537    0.0000 C   0  0
    4.5452   -8.8545    0.0000 C   0  0
    4.9570   -8.1418    0.0000 C   0  0
    2.2744   -5.9757    0.0000 N   0  0
    5.7822   -8.1430    0.0000 Cl  0  0
  1 10  1  0
  4  5  2  0
  4  2  1  0
  5  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  5  1  1  0
  6  7  2  0
 15 16  2  0
 11  3  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  2  3  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 15  1  0
  2 15  1  0
  9  4  1  0
  8 21  1  0
 10 11  1  0
 20 22  1  0
M  END

><pIC50 value against TTDS00008>
7.46852108295774

><pIC50 value against TTDC00088>
7.05551732784983

$$$$

          11280715012D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    7.3250    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2292   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -2.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5542   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -0.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7542    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7375   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3667    1.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5792    1.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3 14  1  0     0  0
  4  6  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11 10  1  0     0  0
 12  1  1  0     0  0
 13  8  2  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18 12  1  0     0  0
 19  5  2  0     0  0
 20  3  1  0     0  0
 21 12  2  0     0  0
 22 13  1  0     0  0
 23 14  1  0     0  0
 24  6  1  0     0  0
 25 18  1  0     0  0
 11  4  1  0     0  0
 25 24  1  0     0  0
  9 13  1  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.18045606445813

><pIC50 value against TTDC00088>
7.92081875395237

$$$$

          11280715532D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   12.6633    0.4537    0.0000 S   0  0  0  0  0  0           0  0  0
   11.9913   -0.0312    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2462   -0.8205    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0758   -0.8205    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3308   -0.0312    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1151    0.2243    0.0000 S   0  0  0  0  0  0           0  0  0
   14.7286   -0.3272    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5130   -0.0716    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1831   -0.5601    0.0000 N   0  0  0  0  0  0           0  0  0
   16.8508   -0.0742    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5937    0.7109    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7678    0.7075    0.0000 O   0  0  0  0  0  0           0  0  0
   17.0764    1.3799    0.0000 C   0  0  3  0  0  0           0  0  0
   17.7827    0.9716    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3573    1.7966    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4802    2.0991    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2074    0.2256    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0379    1.0330    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2538    1.2898    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6522    1.5835    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0885    2.0967    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3053    2.3537    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6900    1.8029    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8630    0.9919    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6459    0.7387    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2505    0.4393    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4657    0.6934    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9056    2.0588    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7350    2.8659    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 13 15  1  0     0  0
  1  2  1  0     0  0
 13 16  1  0     0  0
  7  8  1  0     0  0
  2 17  1  0     0  0
  9 10  1  0     0  0
 17 18  1  0     0  0
  3  4  1  0     0  0
 18 19  1  0     0  0
  4  5  2  0     0  0
 18 20  2  0     0  0
  5  1  1  0     0  0
 19 21  2  0     0  0
  2  3  2  0     0  0
 21 22  1  0     0  0
  8  9  2  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
 25 19  1  0     0  0
 12  8  1  0     0  0
 24 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 11 13  1  0     0  0
 23 28  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.72124639904717

><pIC50 value against TTDC00088>
7.30102999566398

$$$$

  SciTegic01181116592D

 23 26  0  0  0  0            999 V2000
   19.8185    1.7358    0.0000 N   0  0
   19.3900   -0.0662    0.0000 C   0  0
   20.2161   -0.0721    0.0000 N   0  0
   18.8810    0.5850    0.0000 C   0  0
   19.0746    1.3888    0.0000 C   0  0
   18.4760    1.9564    0.0000 C   0  0
   17.6836    1.7214    0.0000 C   0  0
   17.4931    0.9136    0.0000 C   0  0
   18.0931    0.3496    0.0000 C   0  0
   20.5615    1.3710    0.0000 C   0  0
   20.7385    0.5652    0.0000 C   0  0
   21.5595    0.4845    0.0000 C   0  0
   21.8901    1.2405    0.0000 N   0  0
   21.2733    1.7883    0.0000 N   0  0
   18.9765   -0.7776    0.0000 C   0  0
   18.1501   -0.7729    0.0000 C   0  0
   17.7347   -1.4850    0.0000 C   0  0
   18.1443   -2.2022    0.0000 C   0  0
   18.9738   -2.2030    0.0000 C   0  0
   19.3856   -1.4904    0.0000 C   0  0
   20.2108   -1.4916    0.0000 F   0  0
   16.7059    0.6775    0.0000 C   0  0
   15.9157    0.4396    0.0000 N   0  0
  4  5  2  0
  4  2  1  0
  5  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  5  1  1  0
  6  7  2  0
 15 16  2  0
 11  3  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  2  3  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 15  1  0
  2 15  1  0
  9  4  1  0
 20 21  1  0
 10 11  1  0
  1 10  1  0
 22 23  3  0
  8 22  1  0
M  END

><pIC50 value against TTDS00008>
7.4089353929735

><pIC50 value against TTDC00088>
7.79588001734407

$$$$

          11280715012D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    2.6292   -1.3917    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6292    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -2.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8625   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0625    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -1.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2125   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667    1.9083    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9125   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792    1.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -1.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1375   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  8  1  0     0  0
  4  7  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  3  2  0     0  0
  8 15  1  0     0  0
  9 13  1  0     0  0
 10 11  1  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13 22  1  0     0  0
 14  1  1  0     0  0
 15 14  2  0     0  0
 16  1  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19 25  1  0     0  0
 20  5  2  0     0  0
 21 12  2  0     0  0
 22 23  2  0     0  0
 23 14  1  0     0  0
 24  6  1  0     0  0
 25 24  1  0     0  0
 26 16  1  0     0  0
 27 26  1  0     0  0
 28 26  1  0     0  0
  8 13  2  0     0  0
  5  9  1  0     0  0
  2 10  2  0     0  0
 19 12  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.17392519729917

><pIC50 value against TTDC00088>
7.19382002601611

$$$$

  CDK    9/16/09,9:56

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.7469   -8.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491   -7.4243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -8.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -7.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316   -8.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -8.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9653   -8.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669   -7.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486   -7.2651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -9.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -9.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489  -10.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403  -11.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377  -10.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371  -10.1289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310  -11.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240  -11.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136  -11.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061  -11.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064  -10.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080  -10.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179  -10.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968  -10.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2903  -11.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0801  -10.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2831  -10.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6895   -9.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -9.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0767   -9.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  4  5  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  4  9  1  0  0  0  0 
 14 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  7  2  0  0  0  0 
 17 18  2  0  0  0  0 
  7  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  2  0  0  0  0 
 19 20  2  0  0  0  0 
  1  5  2  0  0  0  0 
 20 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
 12 13  2  0  0  0  0 
 23 28  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 20 23  1  0  0  0  0 
  3  1  1  0  0  0  0 
 26 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.39794000867204

><pIC50 value against TTDC00088>
7

$$$$

          11280715462D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    0.0042    0.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3417    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8833   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4583    1.0458    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4250    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7375    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -0.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9583    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6708    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4583    1.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1667    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1083    1.5458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2875    3.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    2.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083    3.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7375   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0250    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917    2.7708    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.3083   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875    1.3750    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2417    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0250   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417    4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  2  0     0  0
  4  6  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 10  1  0     0  0
  8  1  1  0     0  0
  9  5  2  0     0  0
 10 21  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  7  2  0     0  0
 14  7  2  0     0  0
 15  2  2  0     0  0
 16  7  1  0     0  0
 17  9  1  0     0  0
 18 12  2  0     0  0
 19 18  1  0     0  0
 20 26  1  0     0  0
 21 27  2  0     0  0
 22  9  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25  8  1  0     0  0
 26 23  2  0     0  0
 27 23  1  0     0  0
 28 17  1  0     0  0
  4  3  1  0     0  0
 17 19  2  0     0  0
 20 10  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.29242982390206

><pIC50 value against TTDC00088>
9.52287874528034

$$$$

          11280715252D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    0.4750   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8417   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -3.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5917   -2.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7375   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8958   -0.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7542   -5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6625   -6.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14 12  1  0     0  0
 15 13  1  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18 27  1  0     0  0
 19 32  1  0     0  0
 20 28  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23 13  2  0     0  0
 24 12  2  0     0  0
 25 14  2  0     0  0
 26 15  2  0     0  0
 27 22  1  0     0  0
 28 21  1  0     0  0
 29 18  1  0     0  0
 30 31  1  0     0  0
 31 20  1  0     0  0
 32 29  1  0     0  0
 33 23  1  0     0  0
 34 24  1  0     0  0
 35 33  2  0     0  0
 36 34  2  0     0  0
  7  5  1  0     0  0
 10 15  1  0     0  0
 11 14  1  0     0  0
 35 26  1  0     0  0
 25 36  1  0     0  0
 30 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.83863199776503

><pIC50 value against TTDC00088>
6.00348832784582

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
    0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
 13  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.10237290870956

><pIC50 value against TTDC00088>
5.46980030179692

$$$$

  SciTegic01161211233D

 31 34  0  0  0  0            999 V2000
   -2.7764    1.9292    0.0000 C   0  0
   -2.7776    1.1018    0.0000 C   0  0
   -2.0628    0.6890    0.0000 C   0  0
   -1.3463    1.1023    0.0000 C   0  0
   -1.3492    1.9328    0.0000 C   0  0
   -2.0646    2.3420    0.0000 C   0  0
   -3.4924    0.6899    0.0000 N   0  3
   -4.2063    1.0987    0.0000 O   0  5
   -3.4928   -0.1394    0.0000 O   0  0
   -0.6363    2.3480    0.0000 C   0  0
   -0.6394    3.1730    0.0000 O   0  0
    0.7927    2.3534    0.0000 C   0  0
    0.7895    3.1784    0.0000 S   0  0
    2.2216    2.3588    0.0000 C   0  0
    2.9336    1.9472    0.0000 C   0  0
    3.6460    2.3617    0.0000 C   0  0
    3.6433    3.1876    0.0000 C   0  0
    2.9223    3.5972    0.0000 C   0  0
    2.2128    3.1804    0.0000 C   0  0
    4.3557    3.6037    0.0000 O   0  0
    4.3618    1.9516    0.0000 C   0  0
    4.4486    1.1351    0.0000 N   0  0
    5.1122    2.2932    0.0000 S   0  0
    5.6663    1.6821    0.0000 C   0  0
    5.2522    0.9638    0.0000 C   0  0
    5.6650    0.2500    0.0000 C   0  0
    6.4935    0.2482    0.0000 C   0  0
    6.9075    0.9665    0.0000 C   0  0
    6.4931    1.6866    0.0000 C   0  0
    1.5087    1.9436    0.0000 N   0  0
    0.0797    1.9382    0.0000 N   0  0
  3  4  2  0
 30 14  1  0
 14 15  2  0
  7  8  1  0
 15 16  1  0
  7  9  2  0
 16 17  2  0
  4  5  1  0
 17 18  1  0
  5 10  1  0
 18 19  2  0
 19 14  1  0
  2  3  1  0
 17 20  1  0
 10 31  1  0
 16 21  1  0
 21 22  2  0
  5  6  2  0
 10 11  2  0
 22 25  1  0
 24 23  1  0
 23 21  1  0
 24 25  2  0
  6  1  1  0
 31 12  1  0
  1  2  2  0
 12 30  1  0
  2  7  1  0
 12 13  2  0
 24 29  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
M  CHG  2   7   1   8  -1
M  END

><pIC50 value against TTDS00008>
5.52287874528034

><pIC50 value against TTDC00088>
6.15490195998574

$$$$

          11280715012D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    5.0042   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5167   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3667   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3417   -0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  1  2  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8 11  1  0     0  0
  9  1  1  0     0  0
 10  9  2  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13 18  1  0     0  0
 14  3  2  0     0  0
 15 12  2  0     0  0
 16  9  1  0     0  0
 17  6  1  0     0  0
 18 17  1  0     0  0
 19 10  1  0     0  0
 20 24  1  0     0  0
 21 22  1  0     0  0
 22 16  2  0     0  0
 23 16  1  0     0  0
 24 23  1  0     0  0
  7 10  1  0     0  0
 19 21  2  0     0  0
  2  8  2  0     0  0
 13 12  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.92081875395237

><pIC50 value against TTDC00088>
7.52287874528034

$$$$

          11280715012D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
    4.6292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9417   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9625   -1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0625   -2.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4875   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -2.2792    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  5  1  0     0  0
  5  1  2  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 11  1  0     0  0
 10  7  2  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13  7  1  0     0  0
 14 20  1  0     0  0
 15  3  2  0     0  0
 16 12  2  0     0  0
 17 25  1  0     0  0
 18 13  1  0     0  0
 19  6  1  0     0  0
 20 19  1  0     0  0
 21 10  1  0     0  0
 22 13  2  0     0  0
 23 22  1  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
  8 10  1  0     0  0
 21 23  2  0     0  0
  2  9  2  0     0  0
 17 24  1  0     0  0
 14 12  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.30980391997149

><pIC50 value against TTDC00088>
8.04575749056067

$$$$

  SciTegic01181116592D

 25 28  0  0  0  0            999 V2000
   13.0791   -4.9573    0.0000 N   0  0
   12.6506   -6.7594    0.0000 C   0  0
   13.4767   -6.7652    0.0000 N   0  0
   12.1416   -6.1081    0.0000 C   0  0
   12.3353   -5.3043    0.0000 C   0  0
   11.7366   -4.7368    0.0000 C   0  0
   10.9442   -4.9718    0.0000 C   0  0
   10.7537   -5.7796    0.0000 C   0  0
   11.3537   -6.3436    0.0000 C   0  0
   13.8221   -5.3222    0.0000 C   0  0
   13.9991   -6.1280    0.0000 C   0  0
   14.8201   -6.2087    0.0000 C   0  0
   15.1507   -5.4527    0.0000 N   0  0
   14.5339   -4.9049    0.0000 N   0  0
   12.2371   -7.4708    0.0000 C   0  0
   11.4108   -7.4660    0.0000 C   0  0
   10.9954   -8.1780    0.0000 C   0  0
   11.4050   -8.8954    0.0000 C   0  0
   12.2344   -8.8962    0.0000 C   0  0
   12.6462   -8.1835    0.0000 C   0  0
   13.4714   -8.1846    0.0000 Cl  0  0
    9.9644   -6.0165    0.0000 N   0  0
    9.2398   -5.6217    0.0000 C   0  0
    8.5355   -6.0518    0.0000 C   0  0
    9.2194   -4.7968    0.0000 O   0  0
  4  2  1  0
  5  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  5  1  1  0
  6  7  2  0
 15 16  2  0
 11  3  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  2  3  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 15  1  0
  2 15  1  0
  9  4  1  0
 20 21  1  0
 10 11  1  0
  8 22  1  0
  1 10  1  0
 22 23  1  0
 23 24  1  0
  4  5  2  0
 23 25  2  0
M  END

><pIC50 value against TTDS00008>
7.48148606012211

><pIC50 value against TTDC00088>
7.42021640338319

$$$$

  CDK    9/16/09,9:54

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3262  -17.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150  -17.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253  -18.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426  -16.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592  -17.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483  -18.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900  -18.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937  -18.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931  -17.6088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606  -17.5397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5472  -18.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1751  -17.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9619  -18.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2336  -18.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440  -18.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812  -19.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141  -19.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0007  -19.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287  -16.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322  -16.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689  -16.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118  -15.6736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690  -16.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767  -15.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534  -15.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992  -14.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750  -14.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624  -13.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381  -13.2085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256  -12.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372  -11.9541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014  -11.9758    0.0000 N   0  0  0  0  0  0  0  0  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 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  9  5  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15  8  1  0  0  0  0 
  9 19  1  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 14  1  0  0  0  0 
 23 24  2  0  0  0  0 
  4  1  1  0  0  0  0 
 21 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 11  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 12  2  0  0  0  0 
 28 29  1  0  0  0  0 
 12 10  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  6  2  0  0  0  0 
 30 32  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.38721614328026

><pIC50 value against TTDC00088>
5.44369749923271

$$$$
