
          08180812472D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   10.9947  -18.2797    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1702  -18.3078    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8986  -15.4291    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8974  -16.2565    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6122  -16.6694    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3287  -16.2560    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3258  -15.4255    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6104  -15.0164    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1840  -15.0168    0.0000 F   0  0  0  0  0  0           0  0  0
   11.0387  -15.0103    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7547  -15.4201    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4677  -15.0049    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1837  -15.4147    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8966  -14.9995    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1868  -16.2397    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6126  -15.4093    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6128  -16.2344    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3280  -16.6441    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0419  -16.2289    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0361  -15.3996    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3204  -14.9937    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1826  -16.6684    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1820  -17.4934    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4691  -17.9074    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4681  -18.7316    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1828  -19.1455    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8975  -17.9063    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9046  -18.7337    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6937  -18.9827    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6822  -17.6439    0.0000 S   0  0  0  0  0  0           0  0  0
   11.7666  -16.2297    0.0000 S   0  0  0  0  0  0           0  0  0
   11.5005  -18.9271    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2760  -18.6455    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2478  -17.8210    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4549  -17.5931    0.0000 C   0  0  0  0  0  0           0  0  0
  3  9  1  0     0  0
 17 18  1  0     0  0
  1  2  1  0     0  0
 18 19  2  0     0  0
  7 10  1  0     0  0
 19 20  1  0     0  0
  5  6  2  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 10 11  1  0     0  0
  4 22  1  0     0  0
  3  4  2  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
 23 24  2  0     0  0
 11 31  2  0     0  0
 24 25  1  0     0  0
  6  7  1  0     0  0
 25 26  2  0     0  0
 26 28  1  0     0  0
 27 23  1  0     0  0
 27 28  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
  7  8  2  0     0  0
 28 29  1  0     0  0
 29  2  2  0     0  0
  2 30  1  0     0  0
 30 27  1  0     0  0
 13 15  2  0     0  0
  1 32  2  0     0  0
  8  3  1  0     0  0
 14 16  1  0     0  0
  4  5  1  0     0  0
 16 17  2  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  2  0     0  0
 35  1  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.22694530663574

><pIC50 value against TTDC00110>
7.13076828026902

$$$$

  CDK    9/16/09,9:48

 23 25  0  0  0  0  0  0  0  0999 V2000
   -5.0109  -11.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123  -12.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993  -12.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012  -11.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831  -11.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795  -12.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636  -12.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469  -12.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506  -11.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710  -11.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257  -11.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611  -13.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313  -12.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180  -12.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391  -11.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058  -12.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068  -12.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047  -11.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159  -11.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257  -11.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174  -11.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223  -12.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051  -10.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
  8 15  1  1  0  0  0 
  5  4  2  0  0  0  0 
 14 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 14  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 17 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.21467016498923

><pIC50 value against TTDC00110>
6.07058107428571

$$$$

  SciTegic01161211242D

 38 42  0  0  0  0            999 V2000
    0.1902  -16.4375    0.0000 C   0  0
    0.1891  -17.2648    0.0000 C   0  0
    0.9039  -17.6777    0.0000 C   0  0
    1.6203  -17.2644    0.0000 C   0  0
    1.6175  -16.4338    0.0000 C   0  0
    0.9021  -16.0247    0.0000 C   0  0
   -0.5243  -16.0251    0.0000 F   0  0
    2.3304  -16.0186    0.0000 N   0  0
    3.0464  -16.4284    0.0000 C   0  0
    3.7593  -16.0133    0.0000 C   0  0
    3.0495  -17.2534    0.0000 O   0  0
    4.4753  -16.4231    0.0000 C   0  0
    5.1883  -16.0079    0.0000 N   0  0
    4.4784  -17.2481    0.0000 O   0  0
    5.9043  -16.4177    0.0000 C   0  0
    5.9045  -17.2428    0.0000 C   0  0
    6.6197  -17.6525    0.0000 C   0  0
    7.3336  -17.2372    0.0000 C   0  0
    7.3278  -16.4080    0.0000 C   0  0
    6.6120  -16.0020    0.0000 C   0  0
   -0.5257  -17.6768    0.0000 O   0  0
   -0.5264  -18.5018    0.0000 C   0  0
   -0.5276  -20.1503    0.0000 N   0  0
    0.1896  -19.7339    0.0000 C   0  0
    0.1870  -18.9110    0.0000 C   0  0
   -2.0221  -19.9929    0.0000 C   0  0
   -1.2423  -19.7364    0.0000 C   0  0
   -1.2464  -18.9148    0.0000 C   0  0
   -2.0297  -18.6662    0.0000 S   0  0
   -2.5070  -19.3350    0.0000 C   0  0
   -3.3319  -19.3412    0.0000 C   0  0
   -3.7499  -18.6299    0.0000 O   0  0
   -3.7390  -20.0588    0.0000 C   0  0
   -4.5557  -20.1516    0.0000 N   0  0
   -4.7211  -20.9598    0.0000 C   0  0
   -4.0035  -21.3669    0.0000 N   0  0
   -3.3947  -20.8101    0.0000 C   0  0
   -3.9109  -22.1867    0.0000 C   0  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
  2 21  1  0
  2  3  1  0
 21 22  1  0
 22 28  2  0
  9 11  2  0
 27 23  2  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  2  0
 25 22  1  0
 27 28  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  1  7  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
 13 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 31 33  1  0
 33 34  1  0
  5  8  1  0
 16 17  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 33  2  0
 17 18  2  0
  8  9  1  0
 36 38  1  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDC00110>
7.60205999132796

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -1.6764  -26.2094    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6776  -27.0378    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9639  -27.4512    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9659  -25.7961    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2469  -26.2053    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458  -27.0337    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4709  -27.4451    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1870  -27.0294    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1820  -26.1979    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4647  -25.7902    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4600  -24.9643    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1729  -24.5473    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2576  -24.5553    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1683  -23.7214    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3935  -27.4498    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3947  -28.2757    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3983  -29.9247    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6799  -29.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6820  -28.6845    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1134  -29.5099    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1102  -28.6885    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8188  -28.2767    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5311  -28.6853    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5304  -29.5098    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8212  -29.9178    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2452  -29.9236    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.9610  -29.5115    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2460  -28.2715    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.9616  -28.6839    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7485  -23.1386    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1613  -22.5579    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5805  -23.1452    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 21  2  0     0  0
  7  8  2  0     0  0
 20 17  2  0     0  0
  5  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 11 13  2  0     0  0
 23 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 14 30  1  0     0  0
 12 14  1  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.88605664769316

><pIC50 value against TTDC00110>
5.11918640771921

$$$$

          08180812492D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -4.3925   -0.3758    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3938   -1.2034    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6808   -1.6164    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6828    0.0370    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9646   -0.3718    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9636   -1.1992    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2476   -1.6102    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5322   -1.1950    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5373   -0.3643    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2538    0.0429    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1088   -1.6149    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.8228   -1.2013    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2585    0.8679    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5463    1.2844    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8340    0.8723    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8484    2.5224    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5571    2.1041    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1266    2.1140    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1238    1.2879    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5892    0.8796    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3037    1.2929    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3009    2.1190    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5835    2.5318    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5795    3.3568    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1370    3.7659    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2920    3.7728    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0084    3.3638    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0089    2.5339    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7244    2.1249    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4379    2.5409    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4313    3.3703    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7151    3.7755    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1073    0.0361    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1081    0.8611    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.8214   -0.3770    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1550    2.1328    0.0000 Cl  0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 14  1  0     0  0
 18 19  2  0     0  0
  5  4  2  0     0  0
  8  9  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
  2 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 10 13  1  0     0  0
 27 28  2  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 15 19  1  0     0  0
  1 33  1  0     0  0
  1  2  2  0     0  0
 33 34  2  0     0  0
 18 16  1  0     0  0
 33 35  1  0     0  0
  7  8  2  0     0  0
 30 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9.22184874961636

><pIC50 value against TTDC00110>
6.79588001734407

$$$$

  SciTegic01161211252D

 40 45  0  0  0  0            999 V2000
   12.0539  -18.7152    0.0000 N   0  0
   12.7703  -18.3019    0.0000 C   0  0
   12.7675  -17.4713    0.0000 C   0  0
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   11.3391  -18.3023    0.0000 C   0  0
   11.3403  -17.4734    0.0000 C   0  0
   10.5523  -17.2161    0.0000 S   0  0
   10.0641  -17.8860    0.0000 C   0  0
   10.5503  -18.5572    0.0000 C   0  0
    9.2399  -17.8807    0.0000 C   0  0
    8.7559  -17.2126    0.0000 N   0  0
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    7.9697  -18.2914    0.0000 N   0  0
    8.7540  -18.5474    0.0000 C   0  0
   12.0503  -16.2372    0.0000 O   0  0
   12.7638  -15.8231    0.0000 C   0  0
   13.4761  -16.2370    0.0000 C   0  0
   14.1892  -15.8236    0.0000 C   0  0
   14.1878  -14.9978    0.0000 C   0  0
   13.4674  -14.5870    0.0000 C   0  0
   12.7573  -15.0027    0.0000 C   0  0
   12.0399  -14.5953    0.0000 F   0  0
    7.3016  -18.7754    0.0000 C   0  0
   14.9008  -14.5827    0.0000 N   0  0
   15.6168  -14.9927    0.0000 C   0  0
   16.3300  -14.5776    0.0000 C   0  0
   15.6197  -15.8177    0.0000 O   0  0
   17.1092  -14.8470    0.0000 C   0  0
   17.6052  -14.1881    0.0000 N   0  0
   17.1316  -13.5125    0.0000 N   0  0
   16.3429  -13.7541    0.0000 C   0  0
   18.4285  -14.2019    0.0000 C   0  0
   18.8282  -14.9249    0.0000 C   0  0
   19.6523  -14.9393    0.0000 C   0  0
   20.0777  -14.2314    0.0000 C   0  0
   19.6730  -13.5076    0.0000 C   0  0
   18.8502  -13.4967    0.0000 C   0  0
   17.5064  -15.5701    0.0000 C   0  0
   18.3312  -15.5877    0.0000 C   0  0
   18.7284  -16.3108    0.0000 C   0  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 10 11  1  0
 20 21  2  0
 21 16  1  0
  4  6  1  0
 21 22  1  0
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 13 23  1  0
  1  2  2  0
 19 24  1  0
  5  1  1  0
 24 25  1  0
  2  3  1  0
 25 26  1  0
 11 12  2  0
 25 27  2  0
 26 28  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
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 28 29  1  0
 29 30  1  0
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 31 26  1  0
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 32 33  2  0
  3  4  2  0
 33 34  1  0
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 35 36  1  0
 16 17  2  0
 36 37  2  0
 37 32  1  0
 29 32  1  0
  7  8  1  0
 28 38  1  0
 17 18  1  0
 38 39  1  0
  8  9  2  0
 39 40  1  0
M  END

><pIC50 value against TTDS00008>
5.72124639904717

><pIC50 value against TTDC00110>
7.15490195998574

$$$$

  SciTegic01161211242D

 40 44  0  0  0  0            999 V2000
    0.1277   -8.2750    0.0000 C   0  0
    0.1266   -9.1023    0.0000 C   0  0
    0.8414   -9.5152    0.0000 C   0  0
    1.5578   -9.1019    0.0000 C   0  0
    1.5550   -8.2713    0.0000 C   0  0
    0.8396   -7.8622    0.0000 C   0  0
   -0.5868   -7.8626    0.0000 F   0  0
    2.2679   -7.8561    0.0000 N   0  0
    2.9839   -8.2659    0.0000 C   0  0
    3.6968   -7.8508    0.0000 C   0  0
    2.9870   -9.0909    0.0000 O   0  0
    4.4128   -8.2606    0.0000 C   0  0
    5.1258   -7.8454    0.0000 N   0  0
    4.4159   -9.0856    0.0000 O   0  0
    5.8418   -8.2552    0.0000 C   0  0
    5.8420   -9.0803    0.0000 C   0  0
    6.5572   -9.4900    0.0000 C   0  0
    7.2711   -9.0747    0.0000 C   0  0
    7.2653   -8.2455    0.0000 C   0  0
    6.5495   -7.8395    0.0000 C   0  0
   -0.5882   -9.5143    0.0000 O   0  0
   -0.5889  -10.3393    0.0000 C   0  0
   -0.5901  -11.9878    0.0000 N   0  0
    0.1271  -11.5714    0.0000 C   0  0
    0.1245  -10.7485    0.0000 C   0  0
   -2.0846  -11.8304    0.0000 C   0  0
   -1.3048  -11.5739    0.0000 C   0  0
   -1.3089  -10.7523    0.0000 C   0  0
   -2.0922  -10.5037    0.0000 S   0  0
   -2.5695  -11.1725    0.0000 C   0  0
   -3.3944  -11.1787    0.0000 C   0  0
   -3.8124  -10.4674    0.0000 O   0  0
   -3.8015  -11.8963    0.0000 N   0  0
   -4.6182  -11.9891    0.0000 C   0  0
   -4.7836  -12.7973    0.0000 C   0  0  1  0  0  0
   -4.0660  -13.2044    0.0000 C   0  0
   -3.4572  -12.6476    0.0000 C   0  0
   -5.5347  -13.1386    0.0000 N   0  0
   -6.2108  -12.6588    0.0000 C   0  0
   -5.6147  -13.9597    0.0000 C   0  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
  2 21  1  0
  2  3  1  0
 21 22  1  0
 22 28  2  0
  9 11  2  0
 27 23  2  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  2  0
 25 22  1  0
 27 28  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  1  7  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
 13 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 31 33  1  0
 33 34  1  0
  5  8  1  0
 16 17  1  0
 17 18  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
  8  9  1  0
 35 38  1  1
 18 19  1  0
 38 39  1  0
  4  5  1  0
 38 40  1  0
M  END

><pIC50 value against TTDS00008>
7.05060999335509

><pIC50 value against TTDC00110>
7.18708664335714

$$$$

  SciTegic01161211222D

 36 40  0  0  0  0            999 V2000
   -0.7253  -17.5152    0.0000 N   0  0
   -0.0088  -17.1019    0.0000 C   0  0
   -0.0117  -16.2713    0.0000 C   0  0
   -0.7271  -15.8622    0.0000 C   0  0
   -1.4401  -17.1023    0.0000 C   0  0
   -1.4435  -16.2734    0.0000 C   0  0
   -2.2328  -16.0205    0.0000 S   0  0
   -2.7174  -16.6931    0.0000 C   0  0
   -2.2274  -17.3616    0.0000 C   0  0
   -3.5434  -16.6963    0.0000 C   0  0
   -4.0310  -16.0309    0.0000 N   0  0
   -4.8146  -16.2890    0.0000 C   0  0
   -4.8112  -17.1141    0.0000 N   0  0
   -4.0255  -17.3656    0.0000 C   0  0
   -5.4766  -17.6018    0.0000 C   0  0
   -0.7278  -15.0372    0.0000 O   0  0
   -0.0136  -14.6241    0.0000 C   0  0
    0.6985  -15.0364    0.0000 C   0  0
    1.4121  -14.6240    0.0000 C   0  0
    1.4119  -13.7981    0.0000 C   0  0
    0.6921  -13.3864    0.0000 C   0  0
   -0.0187  -13.8011    0.0000 C   0  0
   -0.7353  -13.3925    0.0000 F   0  0
    2.1255  -13.3841    0.0000 N   0  0
    2.8408  -13.7951    0.0000 C   0  0
    3.5544  -13.3810    0.0000 N   0  0
    2.8426  -14.6201    0.0000 S   0  0
    4.2698  -13.7920    0.0000 C   0  0
    4.9833  -13.3780    0.0000 C   0  0
    4.2715  -14.6170    0.0000 O   0  0
    5.6987  -13.7889    0.0000 C   0  0
    5.6990  -14.6136    0.0000 C   0  0
    6.4135  -15.0245    0.0000 C   0  0
    7.1281  -14.6104    0.0000 C   0  0
    7.1236  -13.7811    0.0000 C   0  0
    6.4086  -13.3740    0.0000 C   0  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
  4  6  1  0
 21 22  2  0
 22 17  1  0
  5  6  2  0
 22 23  1  0
  1  2  2  0
 20 24  1  0
  5  1  1  0
 24 25  1  0
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 25 26  1  0
 11 12  2  0
 25 27  2  0
 12 13  1  0
 26 28  1  0
 13 14  1  0
 28 29  1  0
 14 10  2  0
 28 30  2  0
  8 10  1  0
 29 31  1  0
 31 32  2  0
 13 15  1  0
 32 33  1  0
  3  4  2  0
 33 34  2  0
  4 16  1  0
 34 35  1  0
  6  7  1  0
 35 36  2  0
 36 31  1  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDC00110>
7.92081875395237

$$$$

  CDK    9/16/09,9:47

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.5159   -4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159   -4.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2285   -5.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2285   -3.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9410   -4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9421   -4.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536   -5.3197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3646   -4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3635   -4.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516   -3.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8015   -5.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859   -4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6494   -2.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3592   -2.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0740   -2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7858   -2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7879   -1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -1.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3539   -1.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6421   -1.1998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5033   -1.1992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178   -1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9333   -1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2169   -2.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6861   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2361   -0.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8264   -0.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0192   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4055    0.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8552   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1599    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9816    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3204    1.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8344    2.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0099    1.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6790    1.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0564   -1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3936   -1.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2140   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  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  2  0  0  0  0 
 17 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 22 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
 10 13  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 
 28 23  1  0  0  0  0 
  1  4  2  0  0  0  0 
 28 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 25 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2  3  2  0  0  0  0 
 31 32  2  0  0  0  0 
  3  6  1  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  1  0  0  0  0 
 33 34  2  0  0  0  0 
  5 10  2  0  0  0  0 
 34 35  1  0  0  0  0 
  6  7  2  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
 27 31  1  0  0  0  0 
 14 19  1  0  0  0  0 
 26 37  1  0  0  0  0 
 15 16  1  0  0  0  0 
 37 38  1  0  0  0  0 
 16 17  2  0  0  0  0 
 38 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.84466396253494

><pIC50 value against TTDC00110>
9

$$$$

  CDK    6/4/10,11:42

 38 41  0  0  0  0  0  0  0  0999 V2000
   -1.7753  -11.8319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588  -11.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617  -10.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771  -10.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -9.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -8.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -9.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -8.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -8.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -7.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -8.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -7.7124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -7.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912   -8.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -7.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201   -8.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331   -7.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491   -8.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -8.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3652   -9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792   -8.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736   -8.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -7.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871  -11.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889  -10.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085  -10.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269  -10.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210  -11.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008  -11.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230   -8.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -8.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -9.3515    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -9.3464    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -9.7583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432  -10.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3555  -10.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6302  -11.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6242  -12.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  3  4  2  0  0  0  0 
 18 19  2  0  0  0  0 
  8  9  2  0  0  0  0 
 19 20  1  0  0  0  0 
  4 25  1  0  0  0  0 
 20 21  2  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1  2  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4  5  1  0  0  0  0 
 25 26  2  0  0  0  0 
 11 12  1  0  0  0  0 
 26 27  1  0  0  0  0 
 24  1  1  0  0  0  0 
 27 28  2  0  0  0  0 
  9 13  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 24  2  0  0  0  0 
  5  6  1  0  0  0  0 
 16 30  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 31  1  0  0  0  0 
  2  3  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 33  1  0  0  0  0 
  6  7  2  0  0  0  0 
 31 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
 35 36  1  0  0  0  0 
 27 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 37 38  1  0  0  0  0 
 28 37  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDC00110>
6.04095860767891

$$$$

  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 TTDC00110>
5.67571754470231

$$$$

  SciTegic01161211252D

 50 55  0  0  0  0            999 V2000
    1.7831  -17.0944    0.0000 N   0  0
    2.4995  -16.6810    0.0000 C   0  0
    2.4966  -15.8505    0.0000 C   0  0
    1.7813  -15.4414    0.0000 C   0  0
    1.0682  -16.6815    0.0000 C   0  0
    1.0695  -15.8526    0.0000 C   0  0
    0.2815  -15.5952    0.0000 S   0  0
   -0.2068  -16.2651    0.0000 C   0  0
    0.2795  -16.9364    0.0000 C   0  0
    1.7794  -14.6164    0.0000 O   0  0
    2.4930  -14.2023    0.0000 C   0  0
    3.2053  -14.6162    0.0000 C   0  0
    3.9184  -14.2028    0.0000 C   0  0
    3.9170  -13.3769    0.0000 C   0  0
    3.1966  -12.9662    0.0000 C   0  0
    2.4865  -13.3819    0.0000 C   0  0
    1.7691  -12.9744    0.0000 F   0  0
    4.6300  -12.9619    0.0000 N   0  0
    5.3459  -13.3719    0.0000 C   0  0
    6.0592  -12.9568    0.0000 C   0  0
    5.3488  -14.1969    0.0000 O   0  0
    6.8381  -13.2264    0.0000 C   0  0
    7.3343  -12.5673    0.0000 N   0  0
    6.8608  -11.8916    0.0000 N   0  0
    6.0720  -12.1333    0.0000 C   0  0
    8.1577  -12.5811    0.0000 C   0  0
    8.5573  -13.3041    0.0000 C   0  0
    9.3814  -13.3184    0.0000 C   0  0
    9.8069  -12.6106    0.0000 C   0  0
    9.4022  -11.8867    0.0000 C   0  0
    8.5794  -11.8759    0.0000 C   0  0
    7.0789  -14.0154    0.0000 C   0  0
    6.5159  -14.6185    0.0000 F   0  0
    7.8827  -14.2015    0.0000 F   0  0
    7.2875  -14.8083    0.0000 F   0  0
   -1.0285  -16.2637    0.0000 C   0  0
   -1.4393  -15.5470    0.0000 C   0  0
   -2.2635  -15.5455    0.0000 C   0  0
   -2.6779  -16.2599    0.0000 C   0  0
   -2.2620  -16.9773    0.0000 C   0  0
   -1.4391  -16.9753    0.0000 C   0  0
   -3.5029  -16.2598    0.0000 C   0  0
   -3.9153  -15.5453    0.0000 N   0  0
   -3.9155  -16.9742    0.0000 O   0  0
   -3.5027  -14.8308    0.0000 C   0  0
   -4.7403  -15.5452    0.0000 C   0  0
   -5.1527  -14.8306    0.0000 C   0  0
   -5.9777  -14.8305    0.0000 N   0  0
   -6.3932  -14.1160    0.0000 C   0  0
   -6.3930  -15.5449    0.0000 C   0  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 11 12  2  0
  5  1  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 23 26  1  0
 14 15  1  0
 22 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  2  0
 32 34  1  0
 16 11  1  0
 32 35  1  0
  6  7  1  0
 16 17  1  0
 36 37  2  0
  7  8  1  0
 37 38  1  0
 14 18  1  0
 38 39  2  0
  8  9  2  0
 39 40  1  0
 18 19  1  0
 40 41  2  0
 41 36  1  0
  8 36  1  0
  9  5  1  0
 39 42  1  0
 19 20  1  0
 42 43  1  0
  4  6  1  0
 42 44  2  0
 19 21  2  0
 43 45  1  0
 20 22  2  0
 43 46  1  0
  4 10  1  0
 46 47  1  0
  5  6  2  0
 47 48  1  0
 10 11  1  0
 48 49  1  0
  1  2  2  0
 48 50  1  0
M  END

><pIC50 value against TTDS00008>
6.15490195998574

><pIC50 value against TTDC00110>
7.52287874528034

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.8539  -21.5512    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8526  -22.3789    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5656  -22.7918    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5636  -21.1385    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2818  -21.5473    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2828  -22.3747    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9988  -22.7857    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7142  -22.3704    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7091  -21.5398    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9926  -21.1326    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1391  -21.1394    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1376  -22.7904    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4237  -22.3768    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250  -21.5525    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9880  -20.3076    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7001  -19.8911    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4124  -20.3032    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3980  -18.6531    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6893  -19.0713    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1198  -19.0614    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1227  -19.8876    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8356  -20.2959    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5502  -19.8826    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5473  -19.0565    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8299  -18.6437    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8259  -17.8186    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1095  -17.4095    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5384  -17.4027    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2548  -17.8117    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9673  -17.3958    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 10 15  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00110>
5.85387196432176

$$$$

  SciTegic01161211233D

 39 44  0  0  0  0            999 V2000
   -0.6794   -9.0152    0.0000 N   0  0
    0.0370   -8.6019    0.0000 C   0  0
    0.0341   -7.7713    0.0000 C   0  0
   -0.6813   -7.3622    0.0000 C   0  0
   -1.3943   -8.6023    0.0000 C   0  0
   -1.3976   -7.7734    0.0000 C   0  0
   -2.1870   -7.5205    0.0000 S   0  0
   -2.6716   -8.1931    0.0000 C   0  0
   -2.1815   -8.8616    0.0000 C   0  0
   -3.4965   -8.1965    0.0000 C   0  0
   -3.9852   -7.5309    0.0000 N   0  0
   -4.7688   -7.7890    0.0000 C   0  0
   -4.7654   -8.6141    0.0000 C   0  0
   -3.9797   -8.8656    0.0000 N   0  0
   -0.6819   -6.5372    0.0000 O   0  0
    0.0322   -6.1241    0.0000 C   0  0
    0.7443   -6.5364    0.0000 C   0  0
    1.4579   -6.1240    0.0000 C   0  0
    1.4577   -5.2981    0.0000 C   0  0
    0.7379   -4.8864    0.0000 C   0  0
    0.0272   -5.3011    0.0000 C   0  0
   -0.6895   -4.8925    0.0000 F   0  0
    2.1713   -4.8841    0.0000 N   0  0
    2.8867   -5.2951    0.0000 C   0  0
    3.6002   -4.8810    0.0000 N   0  0
    2.8884   -6.1201    0.0000 O   0  0
    4.3533   -5.2172    0.0000 C   0  0
    4.9040   -4.6029    0.0000 N   0  0
    4.4900   -3.8893    0.0000 C   0  0
    3.6834   -4.0626    0.0000 C   0  0
    5.7247   -4.6874    0.0000 C   0  0
    6.0601   -5.4424    0.0000 C   0  0
    6.8800   -5.5272    0.0000 C   0  0
    7.3643   -4.8583    0.0000 C   0  0
    7.0230   -4.1025    0.0000 C   0  0
    6.2041   -4.0214    0.0000 C   0  0
    4.5253   -6.0240    0.0000 O   0  0
   -3.7219   -9.6493    0.0000 C   0  0
   -4.2718  -10.2644    0.0000 C   0  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 20 21  2  0
 21 16  1  0
  8 10  1  0
 21 22  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
 23 24  1  0
  1  2  2  0
 24 25  1  0
  5  1  1  0
 24 26  2  0
 25 27  1  0
  2  3  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 14 10  1  0
 28 31  1  0
 31 32  2  0
  4 15  1  0
 32 33  1  0
  3  4  2  0
 33 34  2  0
 15 16  1  0
 34 35  1  0
  6  7  1  0
 35 36  2  0
 36 31  1  0
 16 17  2  0
 27 37  2  0
  7  8  1  0
 14 38  1  0
 17 18  1  0
 38 39  1  0
M  END

><pIC50 value against TTDS00008>
7.58502665202918

><pIC50 value against TTDC00110>
7.61978875828839

$$$$

  CDK    9/16/09,9:51

 35 39  0  0  0  0  0  0  0  0999 V2000
   -1.4728   -9.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741  -10.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611  -11.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -9.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450   -9.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439  -10.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720  -11.1299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874  -10.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -9.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -9.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -9.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -8.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891  -11.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030  -10.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612   -8.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734   -8.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -8.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972   -8.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930   -7.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -6.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -7.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874   -9.4724    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -6.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178   -7.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288   -6.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235   -6.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012   -5.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931   -6.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346   -5.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3524   -6.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3566   -6.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0736   -7.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856   -6.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761   -6.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0585   -5.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 10  5  1  0  0  0  0 
 17 22  1  0  0  0  0 
 19 23  1  0  0  0  0 
  1 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  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 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  2 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 26 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  2  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  2  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.2518119729938

><pIC50 value against TTDC00110>
6.69680394257951

$$$$

  CDK    9/16/09,9:47

 40 44  0  0  0  0  0  0  0  0999 V2000
    5.9143   -3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284   -4.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284   -3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385   -3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0528   -4.7874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667   -4.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651   -3.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -4.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463   -2.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4760   -2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1849   -1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1880   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4728   -0.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7546   -1.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6176   -1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3362   -0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6204   -1.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0867   -1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6433   -0.3934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2288    0.3210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4211    0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8070    0.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560   -1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6631    1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4884    0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9208    1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5331    2.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7028    2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2719    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4631   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7984   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2015   -1.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0640   -1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5390   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   -0.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5 10  2  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 19  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 21  1  0  0  0  0 
 26 27  2  0  0  0  0 
 23 28  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
 25 29  1  0  0  0  0 
 24 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
  1  2  1  0  0  0  0 
 36 38  1  0  0  0  0 
  1  4  2  0  0  0  0 
 36 39  1  0  0  0  0 
  2  3  2  0  0  0  0 
 17 40  1  0  0  0  0 
 40 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.16115090926275

><pIC50 value against TTDC00110>
8.92081875395237

$$$$

          08180812492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -5.2540   -7.4845    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2554   -8.3122    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5423   -8.7251    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5443   -7.0718    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8262   -7.4806    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8251   -8.3080    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1093   -8.7189    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3938   -8.3037    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3989   -7.4731    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1154   -7.0659    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9689   -7.0727    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.9704   -8.7237    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.6899   -8.3101    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6912   -7.4857    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1200   -6.2409    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4079   -5.8244    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6957   -6.2365    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7101   -4.5865    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4188   -5.0047    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9882   -4.9948    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9854   -5.8209    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2726   -6.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4421   -5.8159    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4392   -4.9898    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2782   -4.5770    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2822   -3.7520    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9987   -3.3429    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4303   -3.3361    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1468   -3.7451    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1472   -4.5749    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8627   -4.9839    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5762   -4.5679    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5696   -3.7386    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8534   -3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2932   -4.9760    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  2  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 10 15  1  0     0  0
 31 32  2  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
  7  8  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9.7

><pIC50 value against TTDC00110>
6.43179827593301

$$$$

  SciTegic01161211243D

 38 43  0  0  0  0            999 V2000
   14.7664   -1.9319    0.0000 N   0  0
   15.4828   -1.5185    0.0000 C   0  0
   15.4800   -0.6880    0.0000 C   0  0
   14.7646   -0.2789    0.0000 C   0  0
   14.0516   -1.5190    0.0000 C   0  0
   14.0482   -0.6901    0.0000 C   0  0
   13.2588   -0.4371    0.0000 S   0  0
   12.7743   -1.1097    0.0000 C   0  0
   13.2643   -1.7783    0.0000 C   0  0
   11.9493   -1.1131    0.0000 C   0  0
   11.4606   -0.4475    0.0000 N   0  0
   10.6770   -0.7057    0.0000 C   0  0
   10.6804   -1.5307    0.0000 C   0  0
   11.4661   -1.7823    0.0000 N   0  0
   14.7639    0.5461    0.0000 O   0  0
   15.4781    0.9592    0.0000 C   0  0
   16.1901    0.5470    0.0000 C   0  0
   16.9038    0.9593    0.0000 C   0  0
   16.9035    1.7852    0.0000 C   0  0
   16.1837    2.1970    0.0000 C   0  0
   15.4730    1.7822    0.0000 C   0  0
   14.7563    2.1909    0.0000 F   0  0
   17.6171    2.1992    0.0000 N   0  0
   18.3325    1.7883    0.0000 C   0  0
   19.0461    2.2023    0.0000 N   0  0
   18.3342    0.9633    0.0000 O   0  0
   19.7991    1.8662    0.0000 C   0  0
   20.3499    2.4804    0.0000 N   0  0
   19.9358    3.1941    0.0000 C   0  0
   19.1293    3.0207    0.0000 C   0  0
   21.1705    2.3960    0.0000 C   0  0
   21.5059    1.6409    0.0000 C   0  0
   22.3258    1.5561    0.0000 C   0  0
   22.8102    2.2251    0.0000 C   0  0
   22.4688    2.9808    0.0000 C   0  0
   21.6500    3.0619    0.0000 C   0  0
   19.9712    1.0593    0.0000 O   0  0
   11.7239   -2.5660    0.0000 C   0  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 20 21  2  0
 21 16  1  0
  8 10  1  0
 21 22  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
 23 24  1  0
  1  2  2  0
 24 25  1  0
  5  1  1  0
 24 26  2  0
 25 27  1  0
  2  3  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 14 10  1  0
 28 31  1  0
 31 32  2  0
  4 15  1  0
 32 33  1  0
  3  4  2  0
 33 34  2  0
 15 16  1  0
 34 35  1  0
  6  7  1  0
 35 36  2  0
 36 31  1  0
 16 17  2  0
 27 37  2  0
  7  8  1  0
 14 38  1  0
M  END

><pIC50 value against TTDS00008>
7.50863830616573

><pIC50 value against TTDC00110>
7.58502665202918

$$$$

          08180812492D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.1604  -26.1914    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1591  -27.0191    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8722  -27.4320    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8702  -25.7785    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5885  -26.1874    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5895  -27.0148    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3055  -27.4259    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0209  -27.0105    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0159  -26.1799    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2993  -25.7727    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2946  -24.9476    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0068  -24.5310    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5778  -24.5392    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0022  -23.7059    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4441  -27.4305    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4429  -28.2556    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4393  -29.9029    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1568  -29.4869    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1548  -28.6640    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7248  -29.4885    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7281  -28.6679    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0203  -28.2566    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3087  -28.6647    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3093  -29.4885    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0178  -29.8961    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5954  -29.9018    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1197  -29.4901    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5946  -28.2515    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1204  -28.6633    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625  -23.2161    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4031  -22.4329    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5780  -22.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3276  -23.2237    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 21  2  0     0  0
  7  8  2  0     0  0
 20 17  2  0     0  0
  5  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 11 13  2  0     0  0
 23 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 14 30  1  0     0  0
 12 14  1  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  1  2  2  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDC00110>
5.49485002168009

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    9.9446  -30.4767    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9433  -31.3047    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6572  -31.7156    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6552  -30.0615    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3744  -30.4728    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3754  -31.3006    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0923  -31.7094    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8086  -31.2963    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8036  -30.4654    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0861  -30.0556    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2333  -30.0624    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2318  -31.7142    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5169  -31.3027    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5182  -30.4779    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0816  -29.2302    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7946  -28.8157    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5079  -29.2257    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4935  -27.5749    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7839  -27.9957    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2163  -27.9858    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2167  -28.8104    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9260  -29.2183    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6399  -28.8073    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6356  -27.9796    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9212  -27.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9172  -26.7453    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6306  -26.3315    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2043  -26.3384    0.0000 O   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 11 14  1  0     0  0
  6  7  1  0     0  0
 10 15  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  1 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 26 28  2  0     0  0
M  END

><pIC50 value against TTDS00008>
9.05

><pIC50 value against TTDC00110>
5.16115090926275

$$$$

  SciTegic01161211242D

 38 42  0  0  0  0            999 V2000
   10.8736  -21.8704    0.0000 C   0  0
   10.6450  -21.0808    0.0000 N   0  0
    9.8204  -21.0536    0.0000 C   0  0
    9.5397  -21.8294    0.0000 N   0  0
   10.1908  -22.3360    0.0000 C   0  0
    8.7471  -22.0583    0.0000 C   0  0
    8.1525  -21.4864    0.0000 C   0  0
   14.3986  -18.9666    0.0000 C   0  0
   14.3974  -19.7940    0.0000 C   0  0
   15.1122  -20.2069    0.0000 C   0  0
   15.8287  -19.7935    0.0000 C   0  0
   15.8258  -18.9630    0.0000 C   0  0
   15.1104  -18.5539    0.0000 C   0  0
   13.6840  -18.5543    0.0000 F   0  0
   16.5387  -18.5478    0.0000 N   0  0
   17.2547  -18.9576    0.0000 C   0  0
   17.9677  -18.5424    0.0000 C   0  0
   17.2579  -19.7826    0.0000 O   0  0
   18.6837  -18.9522    0.0000 C   0  0
   19.3966  -18.5370    0.0000 N   0  0
   18.6868  -19.7772    0.0000 O   0  0
   20.1126  -18.9468    0.0000 C   0  0
   20.1128  -19.7719    0.0000 C   0  0
   20.8280  -20.1816    0.0000 C   0  0
   21.5419  -19.7664    0.0000 C   0  0
   21.5361  -18.9371    0.0000 C   0  0
   20.8204  -18.5312    0.0000 C   0  0
   13.6826  -20.2059    0.0000 O   0  0
   13.6820  -21.0309    0.0000 C   0  0
   13.6807  -22.6794    0.0000 N   0  0
   14.3979  -22.2631    0.0000 C   0  0
   14.3954  -21.4402    0.0000 C   0  0
   12.1862  -22.5221    0.0000 C   0  0
   12.9661  -22.2655    0.0000 C   0  0
   12.9619  -21.4440    0.0000 C   0  0
   12.1786  -21.1954    0.0000 S   0  0
   11.7014  -21.8641    0.0000 C   0  0
   22.2585  -20.1753    0.0000 F   0  0
 17 19  1  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 19 21  2  0
 10 11  2  0
 20 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  4  6  1  0
 24 25  2  0
 12 13  2  0
 25 26  1  0
 13  8  1  0
 26 27  2  0
 27 22  1  0
  2  3  2  0
  9 28  1  0
  8 14  1  0
 28 29  1  0
 29 35  2  0
  6  7  1  0
 34 30  2  0
 12 15  1  0
 30 31  1  0
  3  4  1  0
 31 32  2  0
 32 29  1  0
 34 35  1  0
 15 16  1  0
  4  5  1  0
 16 17  1  0
  8  9  2  0
 16 18  2  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 33  2  0
  5  1  2  0
 25 38  1  0
 37  1  1  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDC00110>
7.63827216398241

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   10.7141  -21.4451    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7129  -22.2727    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4258  -22.6855    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4238  -21.0322    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1420  -21.4411    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1431  -22.2684    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8589  -22.6795    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5742  -22.2641    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5692  -21.4336    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8528  -21.0264    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9993  -21.0331    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9978  -22.6841    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2839  -22.2706    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2852  -21.4463    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8480  -20.2014    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5602  -19.7849    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2724  -20.1970    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2581  -18.5471    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5494  -18.9653    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9799  -18.9554    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9827  -19.7813    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6956  -20.1897    0.0000 O   0  0  0  0  0  0           0  0  0
   16.4101  -19.7765    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4074  -18.9504    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6898  -18.5376    0.0000 N   0  0  3  0  0  0           0  0  0
   15.6859  -17.7126    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9695  -17.3035    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3983  -17.2966    0.0000 N   0  0  0  0  0  0           0  0  0
   17.1148  -17.7057    0.0000 C   0  0  3  0  0  0           0  0  0
   17.8273  -17.2898    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1188  -18.5307    0.0000 C   0  0  0  0  0  0           0  0  0
 10 15  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.4

><pIC50 value against TTDC00110>
5.92081875395237

$$$$

  SciTegic01161211232D

 38 42  0  0  0  0            999 V2000
   12.9167   -6.7625    0.0000 C   0  0
   13.3333   -7.4792    0.0000 C   0  0
   13.7457   -6.7600    0.0000 C   0  0
   12.6221   -7.8937    0.0000 C   0  0
    6.9277  -10.3916    0.0000 C   0  0
    6.9266  -11.2190    0.0000 C   0  0
    7.6414  -11.6319    0.0000 C   0  0
    7.6396   -9.9789    0.0000 C   0  0
    6.2132   -9.9793    0.0000 O   0  0
    6.2118  -11.6309    0.0000 O   0  0
    5.4976  -11.2179    0.0000 C   0  0
    8.3550  -10.3880    0.0000 C   0  0
    8.3557  -11.2148    0.0000 C   0  0
    9.0710  -11.6258    0.0000 N   0  0
    9.7861  -11.2110    0.0000 C   0  0
    9.7813  -10.3811    0.0000 C   0  0
    9.0654   -9.9738    0.0000 C   0  0
    9.0610   -9.1489    0.0000 O   0  0
    9.7733   -8.7326    0.0000 C   0  0
   10.4853   -9.1447    0.0000 C   0  0
   11.1971   -8.7291    0.0000 C   0  0
   11.1932   -7.9032    0.0000 C   0  0
   10.4715   -7.4947    0.0000 C   0  0
    9.7627   -7.9127    0.0000 C   0  0
   11.9049   -7.4860    0.0000 N   0  0
    9.0437   -7.5081    0.0000 F   0  0
    5.4983  -10.3929    0.0000 C   0  0
   12.6276   -8.7187    0.0000 O   0  0
   14.0510   -7.8937    0.0000 C   0  0
   14.7655   -7.4812    0.0000 N   0  0
   14.0510   -8.7187    0.0000 O   0  0
   15.4800   -7.8937    0.0000 C   0  0
   15.4764   -8.7177    0.0000 C   0  0
   16.1900   -9.1302    0.0000 C   0  0
   16.9055   -8.7176    0.0000 C   0  0
   16.9028   -7.8883    0.0000 C   0  0
   16.1886   -7.4797    0.0000 C   0  0
   17.6205   -9.1292    0.0000 F   0  0
 17 18  1  0
  4  2  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  9 27  1  0
 20 21  1  0
 21 22  2  0
  6 10  1  0
 22 23  1  0
  2  1  1  0
 23 24  2  0
 24 19  1  0
 10 11  1  0
 22 25  1  0
 25  4  1  0
  5  6  2  0
 24 26  1  0
  3  2  1  0
 12 13  1  0
  4 28  2  0
  6  7  1  0
  2 29  1  0
 13 14  1  0
 29 30  1  0
  7 13  2  0
 29 31  2  0
 14 15  2  0
 30 32  1  0
  1  3  1  0
 32 33  2  0
 15 16  1  0
 33 34  1  0
 12  8  2  0
 34 35  2  0
 16 17  2  0
 35 36  1  0
 17 12  1  0
 36 37  2  0
 37 32  1  0
  8  5  1  0
 35 38  1  0
M  END

><pIC50 value against TTDS00008>
8.15490195998574

><pIC50 value against TTDC00110>
7.67778070526608

$$$$

  SciTegic01161211242D

 38 42  0  0  0  0            999 V2000
   -3.9559  -21.8077    0.0000 C   0  0
   -4.4424  -21.1452    0.0000 N   0  0
   -5.2259  -21.4035    0.0000 C   0  0
   -5.2223  -22.2286    0.0000 N   0  0
   -4.4366  -22.4800    0.0000 C   0  0
   -5.8876  -22.7164    0.0000 C   0  0
   -6.6428  -22.3842    0.0000 C   0  0
   -0.4264  -18.9041    0.0000 C   0  0
   -0.4276  -19.7315    0.0000 C   0  0
    0.2872  -20.1444    0.0000 C   0  0
    1.0037  -19.7310    0.0000 C   0  0
    1.0008  -18.9005    0.0000 C   0  0
    0.2854  -18.4914    0.0000 C   0  0
   -1.1410  -18.4918    0.0000 F   0  0
    1.7137  -18.4853    0.0000 N   0  0
    2.4297  -18.8951    0.0000 C   0  0
    3.1427  -18.4799    0.0000 C   0  0
    2.4329  -19.7201    0.0000 O   0  0
    3.8587  -18.8897    0.0000 C   0  0
    4.5716  -18.4745    0.0000 N   0  0
    3.8618  -19.7147    0.0000 O   0  0
    5.2876  -18.8843    0.0000 C   0  0
    5.2878  -19.7094    0.0000 C   0  0
    6.0030  -20.1191    0.0000 C   0  0
    6.7169  -19.7039    0.0000 C   0  0
    6.7111  -18.8746    0.0000 C   0  0
    5.9954  -18.4687    0.0000 C   0  0
   -1.1424  -20.1434    0.0000 O   0  0
   -1.1430  -20.9684    0.0000 C   0  0
   -1.1443  -22.6169    0.0000 N   0  0
   -0.4271  -22.2006    0.0000 C   0  0
   -0.4296  -21.3777    0.0000 C   0  0
   -2.6388  -22.4596    0.0000 C   0  0
   -1.8589  -22.2030    0.0000 C   0  0
   -1.8631  -21.3815    0.0000 C   0  0
   -2.6464  -21.1329    0.0000 S   0  0
   -3.1236  -21.8016    0.0000 C   0  0
    7.4226  -18.4569    0.0000 F   0  0
 17 19  1  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 19 21  2  0
 10 11  2  0
 20 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  4  6  1  0
 24 25  2  0
 12 13  2  0
 25 26  1  0
 13  8  1  0
 26 27  2  0
 27 22  1  0
  2  3  2  0
  9 28  1  0
  8 14  1  0
 28 29  1  0
 29 35  2  0
  6  7  1  0
 34 30  2  0
 12 15  1  0
 30 31  1  0
  3  4  1  0
 31 32  2  0
 32 29  1  0
 34 35  1  0
 15 16  1  0
  4  5  1  0
 16 17  1  0
  8  9  2  0
 16 18  2  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 33  2  0
  5  1  2  0
 26 38  1  0
 37  1  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00110>
7.2839966563652

$$$$

          08180812472D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
   -8.9975  -21.1974    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.9963  -22.0246    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.2862  -22.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.5694  -22.0242    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.5666  -21.1937    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.2844  -20.7847    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.7078  -20.7851    0.0000 F   0  0  0  0  0  0           0  0  0
   -6.8546  -20.7786    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.1374  -21.1883    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4233  -20.7733    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.1405  -22.0132    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.7074  -21.1830    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9946  -20.7679    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7043  -22.0079    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2787  -21.1776    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2784  -22.0026    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5634  -22.4123    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8496  -21.9970    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8553  -21.1679    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5710  -20.7620    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.7147  -22.4366    0.0000 O   0  0  0  0  0  0           0  0  0
   -9.7141  -23.2615    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.4262  -23.6753    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.4252  -24.4995    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.7149  -24.9134    0.0000 N   0  0  0  0  0  0           0  0  0
   -8.9964  -23.6742    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.9868  -24.5015    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.2010  -24.7505    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.7235  -24.0770    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.2145  -23.4119    0.0000 S   0  0  0  0  0  0           0  0  0
   -6.8985  -24.0698    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4755  -24.7806    0.0000 N   0  0  3  0  0  0           0  0  0
   -6.4882  -23.3519    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.8865  -25.4997    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4683  -26.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6381  -26.2055    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.2297  -25.4877    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6465  -24.7728    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2223  -26.9178    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  9 10  1  0     0  0
  2 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
 24 25  2  0     0  0
 25 27  1  0     0  0
 26 22  1  0     0  0
 26 27  2  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 12 14  2  0     0  0
  1  7  1  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
 13 15  1  0     0  0
 29 31  1  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 31 33  2  0     0  0
 32 34  1  0     0  0
  5  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 32 38  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 18 19  1  0     0  0
 36 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.46344155742847

><pIC50 value against TTDC00110>
6.71444269099223

$$$$

          08180812472D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.1613  -12.4157    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3369  -12.4438    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9347   -9.5654    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9358  -10.3927    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2211  -10.8056    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4952  -10.3922    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4924   -9.5618    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2229   -9.1528    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6491   -9.1532    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2053   -9.1467    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9212   -9.5564    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6340   -9.1413    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3499   -9.5510    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0628   -9.1359    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3530  -10.3759    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7787   -9.5456    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7789  -10.3706    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4940  -10.7803    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2078  -10.3651    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2020   -9.5359    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4863   -9.1301    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6505  -10.8046    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6512  -11.6295    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3639  -12.0434    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3649  -12.8675    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6503  -13.2814    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9358  -12.0423    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9287  -12.8696    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1396  -13.1186    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1511  -11.7800    0.0000 S   0  0  0  0  0  0           0  0  0
    1.9331  -10.3659    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5967  -13.1169    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4204  -13.0892    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8091  -12.3605    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3679  -11.6585    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5457  -11.6897    0.0000 N   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  1  2  1  0     0  0
 18 19  2  0     0  0
  7 10  1  0     0  0
 19 20  1  0     0  0
  5  6  2  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 10 11  1  0     0  0
  4 22  1  0     0  0
  3  4  2  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
 23 24  2  0     0  0
 11 31  2  0     0  0
 24 25  1  0     0  0
  6  7  1  0     0  0
 25 26  2  0     0  0
 26 28  1  0     0  0
 27 23  1  0     0  0
 27 28  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
  7  8  2  0     0  0
 28 29  1  0     0  0
 29  2  2  0     0  0
  2 30  1  0     0  0
 30 27  1  0     0  0
 13 15  2  0     0  0
  8  3  1  0     0  0
  1 32  2  0     0  0
 14 16  1  0     0  0
 32 33  1  0     0  0
  4  5  1  0     0  0
 33 34  2  0     0  0
 16 17  2  0     0  0
 34 35  1  0     0  0
  3  9  1  0     0  0
 35 36  2  0     0  0
 36  1  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.0268721464003

><pIC50 value against TTDC00110>
6.74232142513082

$$$$

          08180812492D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.5705  -29.2323    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5692  -30.0598    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2822  -30.4727    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2802  -28.8194    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9984  -29.2282    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9995  -30.0556    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7153  -30.4666    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4307  -30.0513    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4256  -29.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7092  -28.8136    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8557  -28.8203    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8541  -30.4713    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1402  -30.0578    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1416  -29.2335    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7044  -27.9886    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4166  -27.5721    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1288  -27.9841    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1145  -26.3342    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4058  -26.7523    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8363  -26.7424    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8391  -27.5685    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5520  -27.9769    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2665  -27.5636    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2638  -26.7376    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5463  -26.3247    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5423  -25.4997    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8259  -25.0907    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2548  -25.0838    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9712  -25.4928    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6837  -25.0768    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3971  -25.4904    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1090  -25.0752    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1055  -24.2493    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3840  -23.8404    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6751  -24.2581    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8174  -23.8324    0.0000 C   0  0  0  0  0  0           0  0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 10 15  1  0     0  0
 31 32  1  0     0  0
  1  2  2  0     0  0
 32 33  2  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
  7  8  2  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  2  0     0  0
 33 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.59

><pIC50 value against TTDC00110>
6.30102999566398

$$$$

  CDK    9/16/09,9:20

 20 22  0  0  0  0  0  0  0  0999 V2000
   -3.4389    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253   -0.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271    1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -0.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817   -0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -0.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279    1.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    1.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -0.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 15  1  0  0  0  0 
  5  8  1  0  0  0  0 
 14 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8 17  2  0  0  0  0 
  7 10  1  0  0  0  0 
  4 18  1  0  0  0  0 
  9  8  1  0  0  0  0 
  1 19  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.09691001300806

><pIC50 value against TTDC00110>
5.35654732351381

$$$$

  CDK    9/16/09,9:47

 41 45  0  0  0  0  0  0  0  0999 V2000
   -4.2917   -2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   -3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777   -4.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777   -2.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679   -2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664   -3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -4.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401   -3.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -2.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570   -2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0044   -4.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7229   -3.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -1.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192   -0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522   -0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672    0.0488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104   -0.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132   -1.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356    0.3210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    1.0351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137    0.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    1.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484   -1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553    1.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    1.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    2.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251    3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950    3.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933   -1.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963    0.0463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5 10  2  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 19  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 22 24  2  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 22  1  0  0  0  0 
 27 28  2  0  0  0  0 
 24 29  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 26 30  1  0  0  0  0 
 25 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  1  2  1  0  0  0  0 
 37 39  1  0  0  0  0 
  1  4  2  0  0  0  0 
 37 40  1  0  0  0  0 
  2  3  2  0  0  0  0 
 17 41  1  0  0  0  0 
 41 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.03574036980315

><pIC50 value against TTDC00110>
8.56863623584101

$$$$

  SciTegic01161211243D

 50 56  0  0  0  0            999 V2000
    2.5447  -22.2823    0.0000 N   0  0
    3.2608  -21.8692    0.0000 C   0  0
    3.2580  -21.0389    0.0000 C   0  0
    2.5428  -20.6299    0.0000 C   0  0
    1.8301  -21.8696    0.0000 C   0  0
    1.8268  -21.0410    0.0000 C   0  0
    1.0376  -20.7882    0.0000 S   0  0
    0.5532  -21.4605    0.0000 C   0  0
    1.0431  -22.1288    0.0000 C   0  0
    2.5422  -19.8052    0.0000 O   0  0
    3.2561  -19.3923    0.0000 C   0  0
    3.9679  -19.8044    0.0000 C   0  0
    4.6812  -19.3922    0.0000 C   0  0
    4.6810  -18.5666    0.0000 C   0  0
    3.9615  -18.1550    0.0000 C   0  0
    3.2511  -18.5696    0.0000 C   0  0
    2.5346  -18.1611    0.0000 F   0  0
    5.3944  -18.1527    0.0000 N   0  0
    6.1095  -18.5636    0.0000 C   0  0
    6.8228  -18.1496    0.0000 N   0  0
    6.1112  -19.3883    0.0000 O   0  0
    7.5756  -18.4857    0.0000 C   0  0
    8.1261  -17.8716    0.0000 N   0  0
    7.7123  -17.1582    0.0000 C   0  0
    6.9060  -17.3315    0.0000 C   0  0
    8.9465  -17.9561    0.0000 C   0  0
    9.2818  -18.7108    0.0000 C   0  0
   10.1014  -18.7956    0.0000 C   0  0
   10.5856  -18.1269    0.0000 C   0  0
   10.2444  -17.3714    0.0000 C   0  0
    9.4258  -17.2903    0.0000 C   0  0
    7.7476  -19.2922    0.0000 O   0  0
   -0.2714  -21.4639    0.0000 C   0  0
   -0.6819  -20.7483    0.0000 C   0  0
   -1.9163  -21.4637    0.0000 C   0  0
   -1.5023  -22.1781    0.0000 C   0  0
   -1.5030  -20.7497    0.0000 C   0  0
   -0.6749  -22.1784    0.0000 C   0  0
   -2.7410  -21.4640    0.0000 C   0  0
   -3.1531  -22.1784    0.0000 N   0  0
   -3.9756  -22.1722    0.0000 C   0  0
   -3.9786  -23.5990    0.0000 N   0  0
   -3.1529  -23.6007    0.0000 C   0  0
   -2.7363  -22.8858    0.0000 C   0  0
   -4.3878  -22.8846    0.0000 C   0  0
   -5.2098  -22.8809    0.0000 C   0  0
   -5.2179  -24.3110    0.0000 C   0  0
   -4.3896  -24.3164    0.0000 C   0  0
   -6.4529  -23.5885    0.0000 C   0  0
   -5.6279  -23.5933    0.0000 N   0  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 11 12  2  0
 23 26  1  0
  5  1  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 14 15  1  0
 22 32  2  0
  3  4  2  0
  8 33  1  0
 33 34  2  0
 15 16  2  0
 35 36  1  0
 16 11  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 33 38  1  0
 34 37  1  0
 37 35  2  0
 36 38  2  0
 14 18  1  0
 35 39  1  0
  8  9  2  0
 39 40  1  0
 40 41  1  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 40 44  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
 10 11  1  0
 42 48  1  0
 45 46  1  0
 46 50  1  0
 50 47  1  0
 47 48  1  0
 50 49  1  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDC00110>
7.55284196865778

$$$$

  SciTegic01161211233D

 42 47  0  0  0  0            999 V2000
    1.0997  -20.8319    0.0000 N   0  0
    1.8162  -20.4185    0.0000 C   0  0
    1.8133  -19.5880    0.0000 C   0  0
    1.0979  -19.1789    0.0000 C   0  0
    0.3849  -20.4190    0.0000 C   0  0
    0.3815  -19.5901    0.0000 C   0  0
   -0.4078  -19.3371    0.0000 S   0  0
   -0.8924  -20.0097    0.0000 C   0  0
   -0.4024  -20.6783    0.0000 C   0  0
   -1.7174  -20.0131    0.0000 C   0  0
   -2.2060  -19.3475    0.0000 N   0  0
   -2.9896  -19.6057    0.0000 C   0  0
   -2.9862  -20.4307    0.0000 N   0  0
   -2.2005  -20.6823    0.0000 C   0  0
   -3.6516  -20.9185    0.0000 C   0  0
    1.0972  -18.3539    0.0000 O   0  0
    1.8114  -17.9408    0.0000 C   0  0
    2.5235  -18.3530    0.0000 C   0  0
    3.2371  -17.9407    0.0000 C   0  0
    3.2369  -17.1148    0.0000 C   0  0
    2.5171  -16.7030    0.0000 C   0  0
    1.8063  -17.1178    0.0000 C   0  0
    1.0897  -16.7091    0.0000 F   0  0
    3.9505  -16.7008    0.0000 N   0  0
    4.6658  -17.1117    0.0000 C   0  0
    5.3794  -16.6977    0.0000 N   0  0
    4.6676  -17.9367    0.0000 O   0  0
    6.1325  -17.0338    0.0000 C   0  0
    6.6832  -16.4196    0.0000 N   0  0
    6.2691  -15.7059    0.0000 C   0  0
    5.4626  -15.8793    0.0000 C   0  0
    7.5039  -16.5040    0.0000 C   0  0
    7.8393  -17.2591    0.0000 C   0  0
    8.6591  -17.3439    0.0000 C   0  0
    9.1435  -16.6749    0.0000 C   0  0
    8.8022  -15.9192    0.0000 C   0  0
    7.9833  -15.8381    0.0000 C   0  0
    6.3045  -17.8407    0.0000 O   0  0
   -4.4067  -20.5861    0.0000 C   0  0
   -5.0721  -21.0738    0.0000 N   0  0
   -5.8272  -20.7414    0.0000 C   0  0
   -4.9824  -21.8939    0.0000 C   0  0
 19 20  2  0
  4  6  1  0
 20 21  1  0
  8 10  1  0
 21 22  2  0
 22 17  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 20 24  1  0
  1  2  2  0
 24 25  1  0
  5  1  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 26 28  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 29 32  1  0
 13 15  1  0
 32 33  2  0
  3  4  2  0
 33 34  1  0
  4 16  1  0
 34 35  2  0
  6  7  1  0
 35 36  1  0
 16 17  1  0
 36 37  2  0
 37 32  1  0
  7  8  1  0
 28 38  2  0
 17 18  2  0
 15 39  1  0
  8  9  2  0
 39 40  1  0
 18 19  1  0
 40 41  1  0
  9  5  1  0
 40 42  1  0
M  END

><pIC50 value against TTDS00008>
7.85387196432176

><pIC50 value against TTDC00110>
7.46852108295774

$$$$

  SciTegic01161211233D

 40 45  0  0  0  0            999 V2000
   15.1414   -1.9027    0.0000 N   0  0
   15.8578   -1.4894    0.0000 C   0  0
   15.8550   -0.6588    0.0000 C   0  0
   15.1396   -0.2497    0.0000 C   0  0
   14.4266   -1.4898    0.0000 C   0  0
   14.4232   -0.6609    0.0000 C   0  0
   13.6338   -0.4080    0.0000 S   0  0
   13.1493   -1.0806    0.0000 C   0  0
   13.6393   -1.7491    0.0000 C   0  0
   12.3243   -1.0840    0.0000 C   0  0
   11.8356   -0.4184    0.0000 N   0  0
   11.0520   -0.6765    0.0000 C   0  0
   11.0554   -1.5016    0.0000 N   0  0
   11.8411   -1.7531    0.0000 C   0  0
   10.3900   -1.9893    0.0000 C   0  0
   15.1389    0.5753    0.0000 O   0  0
   15.8531    0.9884    0.0000 C   0  0
   16.5651    0.5761    0.0000 C   0  0
   17.2788    0.9885    0.0000 C   0  0
   17.2785    1.8144    0.0000 C   0  0
   16.5587    2.2261    0.0000 C   0  0
   15.8480    1.8114    0.0000 C   0  0
   15.1313    2.2200    0.0000 F   0  0
   17.9921    2.2284    0.0000 N   0  0
   18.7075    1.8174    0.0000 C   0  0
   19.4211    2.2315    0.0000 C   0  0
   18.7092    0.9924    0.0000 O   0  0
   20.1741    1.8953    0.0000 C   0  0
   20.7249    2.5096    0.0000 N   0  0
   20.3108    3.2232    0.0000 C   0  0
   19.5043    3.0499    0.0000 C   0  0
   21.5455    2.4251    0.0000 C   0  0
   21.8809    1.6701    0.0000 C   0  0
   22.7008    1.5853    0.0000 C   0  0
   23.1852    2.2542    0.0000 C   0  0
   22.8438    3.0100    0.0000 C   0  0
   22.0250    3.0911    0.0000 C   0  0
   20.3462    1.0885    0.0000 O   0  0
    9.6350   -1.6569    0.0000 C   0  0
   10.4797   -2.8094    0.0000 C   0  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  6  1  0
 20 21  1  0
  8 10  1  0
 21 22  2  0
 22 17  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 20 24  1  0
  1  2  2  0
 24 25  1  0
  5  1  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 26 28  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 29 32  1  0
 13 15  1  0
 32 33  2  0
  3  4  2  0
 33 34  1  0
  4 16  1  0
 34 35  2  0
  6  7  1  0
 35 36  1  0
 16 17  1  0
 36 37  2  0
 37 32  1  0
  7  8  1  0
 28 38  2  0
 17 18  2  0
 15 39  1  0
  8  9  2  0
 15 40  1  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDC00110>
7.4089353929735

$$$$

  SciTegic01161211243D

 44 50  0  0  0  0            999 V2000
   16.4372  -19.9277    0.0000 N   0  0
   17.1537  -19.5144    0.0000 C   0  0
   17.1508  -18.6838    0.0000 C   0  0
   16.4354  -18.2747    0.0000 C   0  0
   15.7224  -19.5148    0.0000 C   0  0
   15.7190  -18.6859    0.0000 C   0  0
   14.9297  -18.4330    0.0000 S   0  0
   14.4451  -19.1056    0.0000 C   0  0
   14.9351  -19.7741    0.0000 C   0  0
   13.6201  -19.1090    0.0000 C   0  0
   13.1315  -18.4434    0.0000 N   0  0
   12.3479  -18.7015    0.0000 C   0  0
   12.3513  -19.5266    0.0000 N   0  0
   13.1370  -19.7781    0.0000 C   0  0
   11.6859  -20.0143    0.0000 C   0  0
   16.4347  -17.4497    0.0000 O   0  0
   17.1489  -17.0366    0.0000 C   0  0
   17.8610  -17.4489    0.0000 C   0  0
   18.5746  -17.0365    0.0000 C   0  0
   18.5744  -16.2106    0.0000 C   0  0
   17.8546  -15.7989    0.0000 C   0  0
   17.1438  -16.2136    0.0000 C   0  0
   16.4272  -15.8050    0.0000 F   0  0
   19.2880  -15.7966    0.0000 N   0  0
   20.0033  -16.2076    0.0000 C   0  0
   20.7169  -15.7935    0.0000 N   0  0
   20.0051  -17.0326    0.0000 O   0  0
   21.4700  -16.1297    0.0000 C   0  0
   22.0207  -15.5154    0.0000 N   0  0
   21.6066  -14.8018    0.0000 C   0  0
   20.8001  -14.9751    0.0000 C   0  0
   22.8414  -15.5999    0.0000 C   0  0
   23.1768  -16.3549    0.0000 C   0  0
   23.9966  -16.4397    0.0000 C   0  0
   24.4810  -15.7708    0.0000 C   0  0
   24.1397  -15.0150    0.0000 C   0  0
   23.3208  -14.9339    0.0000 C   0  0
   21.6420  -16.9365    0.0000 O   0  0
   10.9308  -19.6819    0.0000 C   0  0
   10.2654  -20.1696    0.0000 N   0  0
    9.4818  -19.9220    0.0000 C   0  0
    8.9997  -20.5915    0.0000 C   0  0
    9.4875  -21.2570    0.0000 C   0  0
   10.2709  -20.9986    0.0000 C   0  0
 20 21  1  0
  8 10  1  0
 21 22  2  0
 22 17  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 20 24  1  0
  1  2  2  0
 24 25  1  0
  5  1  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 26 28  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 29 32  1  0
 13 15  1  0
 32 33  2  0
  3  4  2  0
 33 34  1  0
  4 16  1  0
 34 35  2  0
  6  7  1  0
 35 36  1  0
 16 17  1  0
 36 37  2  0
 37 32  1  0
  7  8  1  0
 28 38  2  0
 17 18  2  0
 15 39  1  0
  8  9  2  0
 39 40  1  0
 40 41  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  6  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 40  1  0
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDC00110>
7.45593195564972

$$$$

          08180812492D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    8.1384   -0.3070    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1371   -1.1346    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8501   -1.5476    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8481    0.1057    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5662   -0.3030    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5673   -1.1305    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2832   -1.5414    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9986   -1.1262    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9936   -0.2956    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2770    0.1116    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4221   -1.5462    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7082   -1.1326    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2724    0.9366    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9845    1.3531    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6968    0.9410    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6824    2.5910    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9736    2.1728    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042    2.1827    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4070    1.3566    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1198    0.9483    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8345    1.3616    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8316    2.1877    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1142    2.6005    0.0000 N   0  0  3  0  0  0           0  0  0
   13.1103    3.4255    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3937    3.8346    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8227    3.8414    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5392    3.4324    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5396    2.6026    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2551    2.1936    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9686    2.6096    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9620    3.4389    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2458    3.8441    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4235    0.1048    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4229    0.9298    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7094   -0.3082    0.0000 N   0  0  0  0  0  0           0  0  0
   16.6856    2.2015    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 14  1  0     0  0
 18 19  2  0     0  0
  5  4  2  0     0  0
  8  9  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
  2 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 10 13  1  0     0  0
 27 28  2  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 15 19  1  0     0  0
  1 33  1  0     0  0
  1  2  2  0     0  0
 33 34  2  0     0  0
 18 16  1  0     0  0
 33 35  1  0     0  0
  7  8  2  0     0  0
 30 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9.30102999566398

><pIC50 value against TTDC00110>
6.58502665202918

$$$$

          08180812492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   10.6774   -0.4445    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6761   -1.2721    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3891   -1.6851    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3872   -0.0318    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1053   -0.4405    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1063   -1.2680    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8223   -1.6789    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5376   -1.2637    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5326   -0.4331    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8160   -0.0258    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9627   -0.0327    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9611   -1.6836    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2472   -1.2700    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2486   -0.4457    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8114    0.7991    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5235    1.2156    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2358    0.8035    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2214    2.4535    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5128    2.0353    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9432    2.0452    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9460    1.2191    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6589    0.8108    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3735    1.2241    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3706    2.0502    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6532    2.4630    0.0000 N   0  0  3  0  0  0           0  0  0
   15.6493    3.2880    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9328    3.6970    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3617    3.7039    0.0000 N   0  0  0  0  0  0           0  0  0
   17.0781    3.2949    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0786    2.4651    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7941    2.0561    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5076    2.4721    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5010    3.3014    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7848    3.7066    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2120    3.7198    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  2  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 10 15  1  0     0  0
 31 32  2  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
  7  8  2  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00110>
6.45593195564972

$$$$

  SciTegic01161211252D

 49 54  0  0  0  0            999 V2000
    2.0456  -12.1277    0.0000 N   0  0
    2.7620  -11.7144    0.0000 C   0  0
    2.7591  -10.8838    0.0000 C   0  0
    2.0438  -10.4747    0.0000 C   0  0
    1.3307  -11.7148    0.0000 C   0  0
    1.3320  -10.8859    0.0000 C   0  0
    0.5440  -10.6286    0.0000 S   0  0
    0.0557  -11.2985    0.0000 C   0  0
    0.5420  -11.9697    0.0000 C   0  0
    2.0419   -9.6497    0.0000 O   0  0
    2.7555   -9.2356    0.0000 C   0  0
    3.4678   -9.6495    0.0000 C   0  0
    4.1809   -9.2361    0.0000 C   0  0
    4.1795   -8.4103    0.0000 C   0  0
    3.4591   -7.9995    0.0000 C   0  0
    2.7490   -8.4152    0.0000 C   0  0
    2.0316   -8.0078    0.0000 F   0  0
    4.8925   -7.9952    0.0000 N   0  0
    5.6084   -8.4052    0.0000 C   0  0
    6.3217   -7.9901    0.0000 C   0  0
    5.6113   -9.2302    0.0000 O   0  0
    7.1006   -8.2597    0.0000 C   0  0
    7.5968   -7.6006    0.0000 N   0  0
    7.1233   -6.9250    0.0000 N   0  0
    6.3345   -7.1666    0.0000 C   0  0
    8.4202   -7.6144    0.0000 C   0  0
    8.8198   -8.3374    0.0000 C   0  0
    9.6439   -8.3518    0.0000 C   0  0
   10.0694   -7.6439    0.0000 C   0  0
    9.6647   -6.9201    0.0000 C   0  0
    8.8419   -6.9092    0.0000 C   0  0
    7.3414   -9.0488    0.0000 C   0  0
    6.7784   -9.6518    0.0000 F   0  0
    8.1452   -9.2348    0.0000 F   0  0
    7.5500   -9.8417    0.0000 F   0  0
   -0.7660  -11.2971    0.0000 C   0  0
   -1.1768  -10.5803    0.0000 C   0  0
   -2.0010  -10.5788    0.0000 C   0  0
   -2.4154  -11.2932    0.0000 C   0  0
   -1.9995  -12.0107    0.0000 C   0  0
   -1.1766  -12.0087    0.0000 C   0  0
   -3.2404  -11.2931    0.0000 C   0  0
   -3.6528  -10.5786    0.0000 N   0  0
   -4.4778  -10.5785    0.0000 C   0  0
   -4.8902   -9.8640    0.0000 C   0  0
   -5.7152   -9.8639    0.0000 S   0  0
   -6.1307   -9.1493    0.0000 C   0  0
   -5.5042  -10.6583    0.0000 O   0  0
   -6.5167  -10.0750    0.0000 O   0  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 11 12  2  0
  5  1  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 23 26  1  0
 14 15  1  0
 22 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  2  0
 32 34  1  0
 16 11  1  0
 32 35  1  0
  6  7  1  0
 16 17  1  0
 36 37  2  0
  7  8  1  0
 37 38  1  0
 14 18  1  0
 38 39  2  0
  8  9  2  0
 39 40  1  0
 18 19  1  0
 40 41  2  0
 41 36  1  0
  8 36  1  0
  9  5  1  0
 39 42  1  0
 19 20  1  0
 42 43  1  0
  4  6  1  0
 43 44  1  0
 19 21  2  0
 44 45  1  0
 20 22  2  0
 45 46  1  0
  4 10  1  0
 46 47  1  0
  5  6  2  0
 46 48  2  0
 10 11  1  0
 46 49  2  0
M  END

><pIC50 value against TTDS00008>
5.95860731484178

><pIC50 value against TTDC00110>
7.22184874961636

$$$$

  CDK    6/4/10,11:42

 40 44  0  0  0  0  0  0  0  0999 V2000
   16.7997  -19.5485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5162  -19.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5133  -18.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7979  -17.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0849  -19.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0862  -18.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2982  -18.0494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8099  -18.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2962  -19.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9849  -18.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5017  -18.0459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7167  -18.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7155  -19.1248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4998  -19.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0474  -19.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7961  -17.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5097  -16.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2255  -17.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9386  -16.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9373  -15.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2169  -15.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5067  -15.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903  -15.4291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6503  -15.4181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3662  -15.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0792  -15.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7951  -15.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5081  -15.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2241  -15.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2251  -16.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9402  -17.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6542  -16.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6486  -15.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9330  -15.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7980  -16.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3691  -16.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6561  -17.0681    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0850  -17.0631    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3625  -17.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.3707  -17.0466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 20 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 24 25  1  0  0  0  0 
  5  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 12  2  0  0  0  0 
 27 28  1  0  0  0  0 
 12 13  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 14 10  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 13 15  1  0  0  0  0 
 32 33  1  0  0  0  0 
  3  4  2  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
  4 16  1  0  0  0  0 
 27 35  2  0  0  0  0 
  6  7  1  0  0  0  0 
 25 36  1  0  0  0  0 
 16 17  1  0  0  0  0 
 36 37  1  0  0  0  0 
  7  8  1  0  0  0  0 
 36 38  1  0  0  0  0 
 17 18  2  0  0  0  0 
 36 39  1  0  0  0  0 
  8  9  2  0  0  0  0 
 32 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDC00110>
7.04575749056067

$$$$

  SciTegic01161211242D

 38 42  0  0  0  0            999 V2000
   10.8697  -11.9247    0.0000 C   0  0
   10.6105  -11.1442    0.0000 N   0  0
    9.7851  -11.1503    0.0000 C   0  0
    9.5369  -11.9374    0.0000 N   0  0
   10.2049  -12.4194    0.0000 C   0  0
    8.7535  -12.1971    0.0000 C   0  0
    8.1348  -11.6520    0.0000 C   0  0
   14.3978   -9.0186    0.0000 C   0  0
   14.3966   -9.8465    0.0000 C   0  0
   15.1124  -10.2618    0.0000 C   0  0
   15.8299   -9.8461    0.0000 C   0  0
   15.8270   -9.0151    0.0000 C   0  0
   15.1107   -8.6076    0.0000 C   0  0
   13.6863   -8.6081    0.0000 F   0  0
   16.5410   -8.6017    0.0000 N   0  0
   17.2580   -9.0097    0.0000 C   0  0
   17.9720   -8.5963    0.0000 C   0  0
   17.2611   -9.8352    0.0000 O   0  0
   18.6890   -9.0043    0.0000 C   0  0
   19.4030   -8.5909    0.0000 N   0  0
   18.6921   -9.8299    0.0000 O   0  0
   20.1158   -8.9989    0.0000 C   0  0
   20.1160   -9.8246    0.0000 C   0  0
   20.8322  -10.2366    0.0000 C   0  0
   21.5471   -9.8190    0.0000 C   0  0
   21.5414   -8.9893    0.0000 C   0  0
   20.8246   -8.5850    0.0000 C   0  0
   13.6849  -10.2608    0.0000 O   0  0
   13.6843  -11.0863    0.0000 C   0  0
   13.6830  -12.7359    0.0000 N   0  0
   14.3971  -12.3172    0.0000 C   0  0
   14.3946  -11.4939    0.0000 C   0  0
   12.1868  -12.5793    0.0000 C   0  0
   12.9674  -12.3197    0.0000 C   0  0
   12.9633  -11.4975    0.0000 C   0  0
   12.1792  -11.2500    0.0000 S   0  0
   11.7000  -11.9201    0.0000 C   0  0
   20.8185   -7.7596    0.0000 F   0  0
 17 19  1  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 19 21  2  0
 10 11  2  0
 20 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  4  6  1  0
 24 25  2  0
 12 13  2  0
 25 26  1  0
 13  8  1  0
 26 27  2  0
 27 22  1  0
  2  3  2  0
  9 28  1  0
  8 14  1  0
 28 29  1  0
 29 35  2  0
  6  7  1  0
 34 30  2  0
 12 15  1  0
 30 31  1  0
  3  4  1  0
 31 32  2  0
 32 29  1  0
 34 35  1  0
 15 16  1  0
  4  5  1  0
 16 17  1  0
  8  9  2  0
 16 18  2  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 33  2  0
 37  1  1  0
  5  1  2  0
 27 38  1  0
M  END

><pIC50 value against TTDS00008>
7.74472749489669

><pIC50 value against TTDC00110>
7.49485002168009

$$$$

          05080814042D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   19.1724  -19.1857    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8872  -19.5985    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6037  -19.1852    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6008  -18.3547    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1736  -18.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8836  -17.9470    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7119  -17.1446    0.0000 N   0  0  3  0  0  0           0  0  0
   18.8956  -17.0600    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5631  -17.8101    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7563  -17.9828    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2034  -17.3705    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3744  -16.5626    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6593  -16.1511    0.0000 N   0  0  0  0  0  0           0  0  0
   16.0469  -16.7040    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3837  -17.4572    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1276  -16.2261    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9720  -18.1721    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1480  -18.2564    0.0000 S   0  0  0  0  0  0           0  0  0
   14.9774  -19.0636    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6924  -19.4753    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3048  -18.9225    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1117  -19.0941    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2631  -16.5308    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4576  -19.5976    0.0000 O   0  0  0  0  0  0           0  0  0
   18.4570  -20.4226    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7422  -20.8345    0.0000 C   0  0  0  0  0  0           0  0  0
  5  1  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
  3  4  1  0     0  0
 12 16  2  0     0  0
  6  7  1  0     0  0
 15 17  1  0     0  0
 17 18  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
  4  6  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 17  2  0     0  0
  9 10  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  7 23  1  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  1  2  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDC00110>
5.43179827593301

$$$$

  Mrv0541 04051115152D          

 36 39  0  0  0  0            999 V2000
    2.4620   -3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620   -4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    3.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    3.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    2.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -4.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538    3.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538    3.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620   -1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    4.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -2.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    4.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    0.2095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -2.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959   -1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    1.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475    0.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -5.5655    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    2.6845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    2.6845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
 10  2  2  0  0  0  0
  3  4  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  2  0  0  0  0
  7  9  2  0  0  0  0
 13  7  1  0  0  0  0
 11  8  2  0  0  0  0
 15  8  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 26  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 27  1  0  0  0  0
 22 30  2  0  0  0  0
 23 29  1  0  0  0  0
 23 31  2  0  0  0  0
 24 25  1  0  0  0  0
 25 33  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDC00110>
8.4089353929735

$$$$

  CDK    9/16/09,9:51

 36 40  0  0  0  0  0  0  0  0999 V2000
   12.5194   -9.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5182  -10.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2331  -11.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2313   -9.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9466   -9.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9469  -10.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7374  -11.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2257  -10.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7369   -9.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8010   -9.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8028   -8.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0923   -8.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3755   -8.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737   -9.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0888   -9.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0508  -10.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4623  -11.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2837  -11.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6998  -10.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2883   -9.6975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4606   -9.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0417   -8.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0483  -11.8384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4593  -12.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0454  -13.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4564  -13.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2333  -12.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   -8.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466   -8.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2336   -8.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5177   -8.7399    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1238  -14.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7358  -15.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4512  -14.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2812  -14.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6479  -16.1085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
 16 21  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 17 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 27  1  0  0  0  0 
 10 15  1  0  0  0  0 
 13 28  1  0  0  0  0 
 11 12  1  0  0  0  0 
 28 29  1  0  0  0  0 
 12 13  1  0  0  0  0 
 29 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 30 31  1  0  0  0  0 
 26 32  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1 10  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 33 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.43297363384094

><pIC50 value against TTDC00110>
5.39902710431325

$$$$

          08180812472D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
   -7.0027  -14.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.0016  -15.5023    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2914  -15.9152    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5672  -15.5019    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5700  -14.6713    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2896  -14.2622    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.7132  -14.2626    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.8571  -14.2561    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1411  -14.6659    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4282  -14.2508    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1380  -15.4909    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.7122  -14.6606    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9992  -14.2454    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7091  -15.4856    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2832  -14.6552    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2830  -15.4803    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5678  -15.8900    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1461  -15.4747    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1403  -14.6455    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5755  -14.2395    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.7201  -15.9143    0.0000 O   0  0  0  0  0  0           0  0  0
   -7.7195  -16.7393    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.4316  -17.1532    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.4306  -17.9775    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.7203  -18.3914    0.0000 N   0  0  0  0  0  0           0  0  0
   -7.0016  -17.1521    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9921  -17.9795    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2062  -18.2285    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7215  -17.5549    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2197  -16.8897    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.8965  -17.5477    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4779  -18.2586    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.4902  -16.8297    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8842  -18.9766    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6529  -18.2515    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2342  -18.9624    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4655  -19.6875    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  9 10  1  0     0  0
  2 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
 24 25  2  0     0  0
 25 27  1  0     0  0
 26 22  1  0     0  0
 26 27  2  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 12 14  2  0     0  0
  1  7  1  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
 13 15  1  0     0  0
 29 31  1  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 31 33  2  0     0  0
  5  8  1  0     0  0
 32 34  1  0     0  0
 16 17  1  0     0  0
 32 35  1  0     0  0
 35 36  1  0     0  0
 17 18  2  0     0  0
 34 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.41341269532825

><pIC50 value against TTDC00110>
6.94309514866353

$$$$

  SciTegic01161211232D

 34 38  0  0  0  0            999 V2000
   -5.3201    0.6309    0.0000 O   0  0
   -4.9050   -0.0822    0.0000 C   0  0
   -4.0832   -0.0822    0.0000 C   0  0
   -3.6683    0.6309    0.0000 N   0  0
   -4.0832    1.3439    0.0000 C   0  0
   -4.9050    1.3439    0.0000 C   0  0
   -2.8465    0.6309    0.0000 C   0  0
   -2.4315   -0.0822    0.0000 C   0  0
   -1.6097   -0.0822    0.0000 C   0  0
   -2.4315    1.3439    0.0000 C   0  0
   -1.6097    1.3439    0.0000 C   0  0
   -1.1947    0.6309    0.0000 C   0  0
   -0.3876    0.8026    0.0000 N   0  0
   -0.3032    1.6216    0.0000 C   0  0
    0.4140    2.0367    0.0000 C   0  0
    1.1271    1.6216    0.0000 C   0  0
    1.8402    2.0367    0.0000 C   0  0
    1.8402    2.8585    0.0000 C   0  0
    0.4140    2.8585    0.0000 C   0  0
   -0.3032    3.2734    0.0000 O   0  0
   -1.1947   -0.7952    0.0000 C   0  0
    1.1271    0.7999    0.0000 N   0  0
    1.8388    0.3890    0.0000 C   0  0
    1.8402   -0.4369    0.0000 C   0  0  2  0  0  0
    2.5532   -0.8519    0.0000 C   0  0
    2.5532   -1.6737    0.0000 C   0  0
    3.2704   -2.0887    0.0000 C   0  0
    3.9834   -1.6737    0.0000 C   0  0
    3.9834   -0.8519    0.0000 C   0  0
    3.2704   -0.4369    0.0000 C   0  0
    4.6965   -0.4369    0.0000 Cl  0  0
   -1.0572    1.9565    0.0000 N   0  0
    1.1270    3.2734    0.0000 N   0  0
    1.1271   -0.8519    0.0000 O   0  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 15  1  0
 19 20  2  0
  9 21  1  0
 16 22  1  0
  1  2  1  0
 22 23  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 29 31  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 18 33  1  0
 33 19  1  0
 32 11  1  0
 14 32  1  0
 24 34  1  6
M  END

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDC00110>
5.31247103878537

$$$$

          08180812492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   10.3979   -6.8657    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3966   -7.6933    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1095   -8.1062    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1076   -6.4530    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8257   -6.8617    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8268   -7.6891    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5427   -8.1001    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2580   -7.6848    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2530   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5366   -6.4470    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6831   -6.4538    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6815   -8.1048    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9676   -7.6912    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9690   -6.8669    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5318   -5.6220    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2440   -5.2056    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9562   -5.6176    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9419   -3.9677    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2332   -4.3859    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6637   -4.3760    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6665   -5.2021    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3794   -5.6104    0.0000 O   0  0  0  0  0  0           0  0  0
   16.0939   -5.1971    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0912   -4.3710    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3736   -3.9582    0.0000 N   0  0  3  0  0  0           0  0  0
   15.3697   -3.1332    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6533   -2.7241    0.0000 O   0  0  0  0  0  0           0  0  0
   16.0821   -2.7173    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7986   -3.1263    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7990   -3.9561    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5147   -4.3651    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2281   -3.9491    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2214   -3.1198    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5053   -2.7145    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9324   -2.7013    0.0000 Cl  0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  2  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 10 15  1  0     0  0
 31 32  2  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
  7  8  2  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00110>
6.63827216398241

$$$$

  SciTegic01161211252D

 46 51  0  0  0  0            999 V2000
   16.0372  -11.5027    0.0000 N   0  0
   16.7537  -11.0894    0.0000 C   0  0
   16.7508  -10.2588    0.0000 C   0  0
   16.0354   -9.8497    0.0000 C   0  0
   15.3224  -11.0898    0.0000 C   0  0
   15.3236  -10.2609    0.0000 C   0  0
   14.5357  -10.0036    0.0000 S   0  0
   14.0474  -10.6735    0.0000 C   0  0
   14.5337  -11.3447    0.0000 C   0  0
   16.0336   -9.0247    0.0000 O   0  0
   16.7472   -8.6106    0.0000 C   0  0
   17.4594   -9.0245    0.0000 C   0  0
   18.1725   -8.6111    0.0000 C   0  0
   18.1712   -7.7853    0.0000 C   0  0
   17.4508   -7.3745    0.0000 C   0  0
   16.7406   -7.7902    0.0000 C   0  0
   16.0233   -7.3828    0.0000 F   0  0
   18.8842   -7.3702    0.0000 N   0  0
   19.6001   -7.7802    0.0000 C   0  0
   20.3133   -7.3651    0.0000 C   0  0
   19.6030   -8.6052    0.0000 O   0  0
   21.0923   -7.6347    0.0000 C   0  0
   21.5885   -6.9756    0.0000 N   0  0
   21.1150   -6.3000    0.0000 N   0  0
   20.3262   -6.5416    0.0000 C   0  0
   22.4118   -6.9894    0.0000 C   0  0
   22.8115   -7.7124    0.0000 C   0  0
   23.6356   -7.7268    0.0000 C   0  0
   24.0610   -7.0189    0.0000 C   0  0
   23.6564   -6.2951    0.0000 C   0  0
   22.8336   -6.2842    0.0000 C   0  0
   21.3331   -8.4238    0.0000 C   0  0
   20.7701   -9.0268    0.0000 F   0  0
   22.1368   -8.6098    0.0000 F   0  0
   21.5417   -9.2167    0.0000 F   0  0
   13.2257  -10.6721    0.0000 C   0  0
   12.8149   -9.9553    0.0000 C   0  0
   11.9906   -9.9538    0.0000 C   0  0
   11.5763  -10.6682    0.0000 C   0  0
   11.9922  -11.3857    0.0000 C   0  0
   12.8150  -11.3837    0.0000 C   0  0
   10.7513  -10.6681    0.0000 C   0  0
   10.3389   -9.9536    0.0000 N   0  0
   10.3387  -11.3825    0.0000 O   0  0
   10.7514   -9.2392    0.0000 C   0  0
    9.5139   -9.9535    0.0000 C   0  0
  4 10  1  0
  5  6  2  0
 10 11  1  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 11 12  2  0
  5  1  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 23 26  1  0
 14 15  1  0
 22 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  2  0
 32 34  1  0
 16 11  1  0
 32 35  1  0
  6  7  1  0
 16 17  1  0
 36 37  2  0
  7  8  1  0
 37 38  1  0
 14 18  1  0
 38 39  2  0
  8  9  2  0
 39 40  1  0
 18 19  1  0
 40 41  2  0
 41 36  1  0
  8 36  1  0
  9  5  1  0
 39 42  1  0
 19 20  1  0
 42 43  1  0
  4  6  1  0
 42 44  2  0
 19 21  2  0
 43 45  1  0
 20 22  2  0
 43 46  1  0
M  END

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDC00110>
7.30102999566398

$$$$

  SciTegic01161211233D

 36 40  0  0  0  0            999 V2000
   10.1997  -14.5694    0.0000 N   0  0
   10.9162  -14.1560    0.0000 C   0  0
   10.9133  -13.3255    0.0000 C   0  0
   10.1979  -12.9164    0.0000 C   0  0
    9.4849  -14.1565    0.0000 C   0  0
    9.4815  -13.3276    0.0000 C   0  0
    8.6922  -13.0746    0.0000 S   0  0
    8.2076  -13.7472    0.0000 C   0  0
    8.6976  -14.4158    0.0000 C   0  0
    7.3826  -13.7506    0.0000 C   0  0
    6.8940  -13.0850    0.0000 N   0  0
    6.1104  -13.3432    0.0000 C   0  0
    6.1138  -14.1682    0.0000 N   0  0
    6.8995  -14.4198    0.0000 C   0  0
    5.4484  -14.6560    0.0000 C   0  0
   10.1972  -12.0914    0.0000 O   0  0
   10.9114  -11.6783    0.0000 C   0  0
   11.6235  -12.0906    0.0000 C   0  0
   12.3371  -11.6782    0.0000 C   0  0
   12.3369  -10.8523    0.0000 C   0  0
   11.6171  -10.4405    0.0000 C   0  0
   10.9063  -10.8553    0.0000 C   0  0
   10.1897  -10.4466    0.0000 F   0  0
   13.0505  -10.4383    0.0000 N   0  0
   13.7658  -10.8492    0.0000 C   0  0
   14.4794  -10.4352    0.0000 N   0  0
   13.7676  -11.6742    0.0000 O   0  0
   15.1948  -10.8462    0.0000 C   0  0
   15.9083  -10.4321    0.0000 C   0  0
   15.1965  -11.6712    0.0000 O   0  0
   16.6237  -10.8431    0.0000 C   0  0
   16.6240  -11.6677    0.0000 C   0  0
   17.3385  -12.0786    0.0000 C   0  0
   18.0531  -11.6646    0.0000 C   0  0
   18.0486  -10.8353    0.0000 C   0  0
   17.3336  -10.4281    0.0000 C   0  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  6  1  0
 20 21  1  0
  8 10  1  0
 21 22  2  0
 22 17  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 20 24  1  0
  1  2  2  0
 24 25  1  0
  5  1  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 11 12  2  0
 26 28  1  0
 12 13  1  0
 28 29  1  0
 13 14  1  0
 28 30  2  0
 14 10  2  0
 29 31  1  0
 31 32  2  0
 13 15  1  0
 32 33  1  0
  3  4  2  0
 33 34  2  0
  4 16  1  0
 34 35  1  0
  6  7  1  0
 35 36  2  0
 36 31  1  0
M  END

><pIC50 value against TTDS00008>
7.43179827593301

><pIC50 value against TTDC00110>
7.60205999132796

$$$$

  SciTegic01161211242D

 37 41  0  0  0  0            999 V2000
   12.4027   -0.6916    0.0000 C   0  0
   12.4016   -1.5190    0.0000 C   0  0
   13.1164   -1.9319    0.0000 C   0  0
   13.8328   -1.5185    0.0000 C   0  0
   13.8300   -0.6880    0.0000 C   0  0
   13.1146   -0.2789    0.0000 C   0  0
   11.6882   -0.2793    0.0000 F   0  0
   14.5429   -0.2728    0.0000 N   0  0
   15.2589   -0.6826    0.0000 C   0  0
   15.9718   -0.2674    0.0000 C   0  0
   15.2620   -1.5076    0.0000 O   0  0
   16.6878   -0.6772    0.0000 C   0  0
   17.4008   -0.2620    0.0000 N   0  0
   16.6909   -1.5022    0.0000 O   0  0
   18.1168   -0.6718    0.0000 C   0  0
   18.1170   -1.4969    0.0000 C   0  0
   18.8322   -1.9066    0.0000 C   0  0
   19.5461   -1.4914    0.0000 C   0  0
   19.5403   -0.6621    0.0000 C   0  0
   18.8245   -0.2562    0.0000 C   0  0
   11.6868   -1.9309    0.0000 O   0  0
   11.6861   -2.7559    0.0000 C   0  0
   11.6849   -4.4044    0.0000 N   0  0
   12.4021   -3.9881    0.0000 C   0  0
   12.3995   -3.1652    0.0000 C   0  0
   10.1904   -4.2471    0.0000 C   0  0
   10.9702   -3.9905    0.0000 C   0  0
   10.9661   -3.1690    0.0000 C   0  0
   10.1828   -2.9204    0.0000 S   0  0
    9.7055   -3.5891    0.0000 C   0  0
    8.8806   -3.5954    0.0000 C   0  0
    8.4626   -2.8841    0.0000 O   0  0
    8.4735   -4.3130    0.0000 N   0  0
    7.6568   -4.4057    0.0000 C   0  0
    7.4914   -5.2140    0.0000 C   0  0
    8.2090   -5.6211    0.0000 C   0  0
    8.8178   -5.0643    0.0000 C   0  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
  2 21  1  0
  2  3  1  0
 21 22  1  0
 22 28  2  0
  9 11  2  0
 27 23  2  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  2  0
 25 22  1  0
 27 28  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  1  7  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
 13 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 31 33  1  0
 33 34  1  0
  5  8  1  0
 16 17  1  0
 17 18  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00110>
7.39794000867204

$$$$

  CDK    9/16/09,9:47

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.0935  -21.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935  -22.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8072  -22.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8072  -21.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5167  -21.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5183  -22.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2306  -22.7647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9440  -22.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9424  -21.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2274  -21.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3811  -22.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628  -22.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2240  -20.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9356  -19.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529  -20.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3613  -19.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3644  -19.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6497  -18.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9319  -19.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2173  -18.6456    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7940  -19.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5121  -18.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7968  -19.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2622  -18.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8183  -18.3734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4043  -17.6595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5969  -17.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9833  -17.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4313  -19.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7401  -16.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5614  -16.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8948  -16.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4127  -15.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5872  -15.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2554  -16.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6375  -18.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9726  -19.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7918  -19.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0799  -18.6479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4844  -19.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0 
  2  3  2  0  0  0  0 
  3  6  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5 10  2  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 19  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 22 24  2  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 22  1  0  0  0  0 
 27 28  2  0  0  0  0 
 24 29  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 26 30  1  0  0  0  0 
 25 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  1  2  1  0  0  0  0 
 17 39  1  0  0  0  0 
 39 21  1  0  0  0  0 
 37 40  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
8.69897000433602

><pIC50 value against TTDC00110>
8.88605664769316

$$$$

  CDK    6/4/10,11:42

 36 40  0  0  0  0  0  0  0  0999 V2000
   -0.7544   -4.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -3.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -2.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693   -3.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -2.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -2.5827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -3.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693   -3.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0524   -2.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374   -2.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386   -3.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544   -3.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067   -4.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -1.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -1.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714   -1.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -1.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    0.0376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    0.0485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -1.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540    0.0586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439   -1.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699   -0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710   -1.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860   -1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000   -1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0945   -0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788    0.0645    0.0000 C   0  0  0  0  0  0  0  0  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 
  4  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 20 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 24 25  1  0  0  0  0 
  5  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 27  2  0  0  0  0 
 11 12  2  0  0  0  0 
 26 28  1  0  0  0  0 
 12 13  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  2  0  0  0  0 
 14 10  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 13 15  1  0  0  0  0 
 32 33  1  0  0  0  0 
  3  4  2  0  0  0  0 
 33 34  2  0  0  0  0 
  4 16  1  0  0  0  0 
 34 35  1  0  0  0  0 
  6  7  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDC00110>
7.55284196865778

$$$$

  CDK    9/16/09,9:47

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.6120   -4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   -5.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -5.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -3.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909   -4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898   -5.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -5.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370   -5.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802   -3.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265   -5.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422   -5.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -2.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315   -2.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465   -2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -1.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264   -1.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -1.3285    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -1.3278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -1.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020   -1.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -2.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091   -1.0561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953   -0.3405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880   -0.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    0.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7239   -2.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894    1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074    1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    1.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 22 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
 10 13  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 
 28 23  1  0  0  0  0 
  1  4  2  0  0  0  0 
 28 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 25 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2  3  2  0  0  0  0 
 31 32  2  0  0  0  0 
  3  6  1  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  1  0  0  0  0 
 33 34  2  0  0  0  0 
  5 10  2  0  0  0  0 
 34 35  1  0  0  0  0 
  6  7  2  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
 27 31  1  0  0  0  0 
 14 19  1  0  0  0  0 
 26 37  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.61978875828839

><pIC50 value against TTDC00110>
9

$$$$

  SciTegic01161211263D

 41 46  0  0  0  0            999 V2000
   -0.1003  -16.4152    0.0000 N   0  0
    0.6162  -16.0019    0.0000 C   0  0
    0.6133  -15.1713    0.0000 C   0  0
   -0.1021  -14.7622    0.0000 C   0  0
   -0.8151  -16.0023    0.0000 C   0  0
   -0.8185  -15.1734    0.0000 C   0  0
   -1.6078  -14.9205    0.0000 S   0  0
   -2.0924  -15.5931    0.0000 C   0  0
   -1.6024  -16.2616    0.0000 C   0  0
   -0.1028  -13.9372    0.0000 O   0  0
    0.6114  -13.5241    0.0000 C   0  0
    1.3235  -13.9364    0.0000 C   0  0
    2.0371  -13.5240    0.0000 C   0  0
    2.0369  -12.6981    0.0000 C   0  0
    1.3170  -12.2864    0.0000 C   0  0
    0.6063  -12.7011    0.0000 C   0  0
   -0.1103  -12.2925    0.0000 F   0  0
    2.7505  -12.2841    0.0000 N   0  0
    3.4658  -12.6951    0.0000 C   0  0
    4.1794  -12.2810    0.0000 N   0  0
    3.4676  -13.5201    0.0000 O   0  0
    4.9325  -12.6172    0.0000 C   0  0
    5.4832  -12.0029    0.0000 N   0  0
    5.0691  -11.2893    0.0000 C   0  0
    4.2626  -11.4626    0.0000 C   0  0
    6.3039  -12.0874    0.0000 C   0  0
    6.6393  -12.8424    0.0000 C   0  0
    7.4591  -12.9272    0.0000 C   0  0
    7.9435  -12.2583    0.0000 C   0  0
    7.6022  -11.5025    0.0000 C   0  0
    6.7833  -11.4214    0.0000 C   0  0
    5.1045  -13.4240    0.0000 O   0  0
   -2.9174  -15.5965    0.0000 C   0  0
   -3.4033  -14.9345    0.0000 N   0  0
   -4.1869  -15.1927    0.0000 C   0  0
   -4.1835  -16.0178    0.0000 N   0  0
   -3.3978  -16.2693    0.0000 C   0  0
   -4.8489  -16.5055    0.0000 C   0  0
   -5.6040  -16.1731    0.0000 C   0  0
    6.1546  -13.5101    0.0000 O   0  0
    6.4905  -14.2636    0.0000 C   0  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
 10 11  1  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 11 12  2  0
 23 26  1  0
  5  1  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 14 15  1  0
 22 32  2  0
  3  4  2  0
  8 33  1  0
 33 34  1  0
 15 16  2  0
 16 11  1  0
  6  7  1  0
 16 17  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 33  2  0
  7  8  1  0
 36 38  1  0
 14 18  1  0
 38 39  1  0
  8  9  2  0
 27 40  1  0
 18 19  1  0
 40 41  1  0
M  END

><pIC50 value against TTDS00008>
7.85387196432176

><pIC50 value against TTDC00110>
7.58502665202918

$$$$

          08180812472D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -0.4014   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4026  -10.0398    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3122  -10.4527    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0287  -10.0394    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0258   -9.2088    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3104   -8.7997    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1160   -8.8001    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7387   -8.7936    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4547   -9.2034    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1677   -8.7883    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4579  -10.0284    0.0000 S   0  0  0  0  0  0           0  0  0
    3.8837   -9.1981    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5966   -8.7829    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8868  -10.0231    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3126   -9.1927    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3128  -10.0178    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0280  -10.4275    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7419  -10.0122    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7361   -9.1830    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0204   -8.7770    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1174  -10.4518    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1180  -11.2768    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8309  -11.6907    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8319  -12.5150    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1172  -12.9289    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4025  -11.6896    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3954  -12.5170    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3937  -12.7660    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8744  -12.0924    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3822  -11.4272    0.0000 S   0  0  0  0  0  0           0  0  0
    1.6993  -12.0852    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1180  -12.7961    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1056  -11.3672    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7117  -13.5141    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  9 10  1  0     0  0
  2 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
 24 25  2  0     0  0
 25 27  1  0     0  0
 26 22  1  0     0  0
 26 27  2  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 12 14  2  0     0  0
  1  7  1  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
 13 15  1  0     0  0
 29 31  1  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 31 33  2  0     0  0
  5  8  1  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.87614835903291

><pIC50 value against TTDC00110>
7.09691001300806

$$$$

  SciTegic01161211233D

 40 45  0  0  0  0            999 V2000
   -0.4003  -10.9194    0.0000 N   0  0
    0.3162  -10.5060    0.0000 C   0  0
    0.3133   -9.6755    0.0000 C   0  0
   -0.4021   -9.2664    0.0000 C   0  0
   -1.1151  -10.5065    0.0000 C   0  0
   -1.1185   -9.6776    0.0000 C   0  0
   -1.9078   -9.4246    0.0000 S   0  0
   -2.3924  -10.0972    0.0000 C   0  0
   -1.9024  -10.7658    0.0000 C   0  0
   -0.4028   -8.4414    0.0000 O   0  0
    0.3114   -8.0283    0.0000 C   0  0
    1.0235   -8.4405    0.0000 C   0  0
    1.7371   -8.0282    0.0000 C   0  0
    1.7369   -7.2023    0.0000 C   0  0
    1.0170   -6.7905    0.0000 C   0  0
    0.3063   -7.2053    0.0000 C   0  0
   -0.4103   -6.7966    0.0000 F   0  0
    2.4505   -6.7883    0.0000 N   0  0
    3.1658   -7.1992    0.0000 C   0  0
    3.8794   -6.7852    0.0000 N   0  0
    3.1676   -8.0242    0.0000 O   0  0
    4.6325   -7.1213    0.0000 C   0  0
    5.1832   -6.5071    0.0000 N   0  0
    4.7691   -5.7934    0.0000 C   0  0
    3.9626   -5.9668    0.0000 C   0  0
    6.0039   -6.5915    0.0000 C   0  0
    6.3393   -7.3466    0.0000 C   0  0
    7.1591   -7.4314    0.0000 C   0  0
    7.6435   -6.7624    0.0000 C   0  0
    7.3022   -6.0067    0.0000 C   0  0
    6.4833   -5.9256    0.0000 C   0  0
    4.8045   -7.9282    0.0000 O   0  0
   -3.2174  -10.1006    0.0000 C   0  0
   -3.7033   -9.4387    0.0000 N   0  0
   -4.4869   -9.6969    0.0000 C   0  0
   -4.4835  -10.5219    0.0000 N   0  0
   -3.6978  -10.7735    0.0000 C   0  0
   -5.1489  -11.0097    0.0000 C   0  0
   -5.9040  -10.6773    0.0000 C   0  0
    8.4643   -6.8458    0.0000 F   0  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
 10 11  1  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 11 12  2  0
 23 26  1  0
  5  1  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 14 15  1  0
 22 32  2  0
  3  4  2  0
  8 33  1  0
 33 34  1  0
 15 16  2  0
 16 11  1  0
  6  7  1  0
 16 17  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 33  2  0
  7  8  1  0
 36 38  1  0
 14 18  1  0
 38 39  1  0
  8  9  2  0
 29 40  1  0
M  END

><pIC50 value against TTDS00008>
8.15490195998574

><pIC50 value against TTDC00110>
7.56863623584101

$$$$

  CDK    9/16/09,9:47

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.8370  -13.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8370  -14.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5507  -15.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5507  -13.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2604  -13.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619  -14.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9742  -15.1761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6876  -14.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6860  -13.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9710  -13.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1246  -15.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063  -14.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677  -12.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6793  -12.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3965  -12.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1050  -12.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1080  -11.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3933  -11.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6755  -11.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9608  -11.0569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376  -11.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2558  -11.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5404  -12.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0057  -11.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5620  -10.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1480  -10.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3406  -10.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7269   -9.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1749  -12.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4837   -9.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3051   -9.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6385   -8.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1563   -7.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3309   -7.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9990   -8.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3813  -10.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7163  -11.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5355  -11.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8235  -11.0592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2280  -12.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0 
  2  3  2  0  0  0  0 
  3  6  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5 10  2  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 19  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 22 24  2  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 22  1  0  0  0  0 
 27 28  2  0  0  0  0 
 24 29  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 26 30  1  0  0  0  0 
 25 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  1  2  1  0  0  0  0 
 17 39  1  0  0  0  0 
 39 21  1  0  0  0  0 
 37 40  1  1  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.62708799702989

><pIC50 value against TTDC00110>
9

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDC00110>
5.52128924448724

$$$$

          08180812492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.3625   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3612   -1.5150    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0742   -1.9279    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0722   -0.2747    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7904   -0.6834    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7914   -1.5108    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5074   -1.9218    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2227   -1.5065    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2176   -0.6760    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5011   -0.2688    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6478   -0.2755    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6462   -1.9265    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9323   -1.5130    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9337   -0.6887    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4965    0.5562    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2086    0.9727    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9209    0.5607    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9064    2.2105    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1978    1.7924    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6283    1.8023    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6311    0.9762    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3440    0.5679    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0586    0.9812    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0557    1.8072    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3383    2.2201    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3343    3.0451    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6179    3.4540    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0468    3.4610    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7632    3.0519    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7636    2.2222    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792    1.8132    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1926    2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1860    3.0584    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4698    3.4636    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4647    4.2886    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  2  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 10 15  1  0     0  0
 31 32  2  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
  7  8  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00110>
6.38721614328026

$$$$

  SciTegic01161211252D

 39 43  0  0  0  0            999 V2000
   13.9747   -1.1110    0.0000 N   0  0
   14.6912   -0.6977    0.0000 C   0  0
   14.6883    0.1328    0.0000 C   0  0
   13.9729    0.5420    0.0000 C   0  0
   13.2599   -0.6982    0.0000 C   0  0
   13.2611    0.1308    0.0000 C   0  0
   12.4732    0.3881    0.0000 S   0  0
   11.9849   -0.2818    0.0000 C   0  0
   12.4712   -0.9531    0.0000 C   0  0
   11.1607   -0.2765    0.0000 C   0  0
   10.6767    0.3916    0.0000 N   0  0
    9.8917    0.1378    0.0000 C   0  0
    9.8905   -0.6873    0.0000 N   0  0
   10.6748   -0.9432    0.0000 C   0  0
   13.9711    1.3670    0.0000 O   0  0
   14.6847    1.7810    0.0000 C   0  0
   15.3969    1.3671    0.0000 C   0  0
   16.1100    1.7805    0.0000 C   0  0
   16.1087    2.6064    0.0000 C   0  0
   15.3883    3.0172    0.0000 C   0  0
   14.6781    2.6014    0.0000 C   0  0
   13.9608    3.0089    0.0000 F   0  0
    9.2224   -1.1713    0.0000 C   0  0
   16.8217    3.0214    0.0000 N   0  0
   17.5376    2.6114    0.0000 C   0  0
   18.2508    3.0265    0.0000 C   0  0
   17.5405    1.7865    0.0000 O   0  0
   19.0298    2.7570    0.0000 C   0  0
   19.5260    3.4161    0.0000 N   0  0
   19.0525    4.1000    0.0000 N   0  0
   18.2637    3.8500    0.0000 C   0  0
   19.2706    1.9679    0.0000 C   0  0
   18.7076    1.3648    0.0000 F   0  0
   20.0743    1.7819    0.0000 F   0  0
   19.4792    1.1750    0.0000 F   0  0
   20.3509    3.4020    0.0000 C   0  0
   20.7512    2.6807    0.0000 C   0  0
   20.7755    4.1156    0.0000 C   0  0
   21.1750    3.4042    0.0000 C   0  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 10 11  1  0
 20 21  2  0
 21 16  1  0
  4  6  1  0
 21 22  1  0
  5  6  2  0
 13 23  1  0
  1  2  2  0
 19 24  1  0
  5  1  1  0
 24 25  1  0
  2  3  1  0
 25 26  1  0
 11 12  2  0
 25 27  2  0
 26 28  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  8 10  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 28 32  1  0
  4 15  1  0
 32 33  1  0
  3  4  2  0
 32 34  1  0
 15 16  1  0
 32 35  1  0
  6  7  1  0
 29 36  1  0
 16 17  2  0
 36 37  1  0
  7  8  1  0
 36 38  1  0
 17 18  1  0
 36 39  1  0
M  END

><pIC50 value against TTDS00008>
5.52287874528034

><pIC50 value against TTDC00110>
7.15490195998574

$$$$

          08180812472D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -6.4364  -20.2588    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.2619  -20.2870    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.5319  -17.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.5307  -18.2357    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.8206  -18.6485    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.1037  -18.2352    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.1008  -17.4047    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.8188  -16.9955    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.2423  -16.9960    0.0000 F   0  0  0  0  0  0           0  0  0
   -6.3887  -16.9895    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.6703  -17.3993    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9573  -16.9841    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2413  -17.3939    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5284  -16.9787    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2382  -18.2189    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8124  -17.3885    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8122  -18.2136    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0970  -18.6233    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3831  -18.2081    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3889  -17.3788    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1046  -16.9728    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.2493  -18.6476    0.0000 O   0  0  0  0  0  0           0  0  0
   -9.2486  -19.4726    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.9608  -19.8866    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.9598  -20.7108    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.2495  -21.1247    0.0000 N   0  0  0  0  0  0           0  0  0
   -8.5308  -19.8855    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.5212  -20.7129    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.7354  -20.9618    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.7489  -19.6231    0.0000 S   0  0  0  0  0  0           0  0  0
   -5.6584  -18.2088    0.0000 S   0  0  0  0  0  0           0  0  0
   -5.9245  -20.9063    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1490  -20.6247    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1772  -19.8001    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9701  -19.5723    0.0000 S   0  0  0  0  0  0           0  0  0
  3  9  1  0     0  0
 17 18  1  0     0  0
  1  2  1  0     0  0
 18 19  2  0     0  0
  7 10  1  0     0  0
 19 20  1  0     0  0
  5  6  2  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 10 11  1  0     0  0
  4 22  1  0     0  0
  3  4  2  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
 23 24  2  0     0  0
 11 31  2  0     0  0
 24 25  1  0     0  0
  6  7  1  0     0  0
 25 26  2  0     0  0
 26 28  1  0     0  0
 27 23  1  0     0  0
 27 28  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
  7  8  2  0     0  0
 28 29  1  0     0  0
 29  2  2  0     0  0
  2 30  1  0     0  0
 30 27  1  0     0  0
 13 15  2  0     0  0
  1 32  2  0     0  0
  8  3  1  0     0  0
 14 16  1  0     0  0
  4  5  1  0     0  0
 16 17  2  0     0  0
 32 33  1  0     0  0
 33 34  2  0     0  0
 34 35  1  0     0  0
 35  1  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.49485002168009

><pIC50 value against TTDC00110>
7.15490195998574

$$$$

          08180812472D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -8.8694   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.8682  -10.0398    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.1581  -10.4527    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.4412  -10.0394    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.4383   -9.2088    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.1563   -8.7997    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.5798   -8.8001    0.0000 F   0  0  0  0  0  0           0  0  0
   -6.7262   -8.7936    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.0089   -9.2034    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2948   -8.7883    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.0120  -10.0284    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.5788   -9.1981    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8659   -8.7829    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5757  -10.0231    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1499   -9.1927    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1497  -10.0178    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4345  -10.4275    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7206  -10.0122    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7264   -9.1830    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4421   -8.7770    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.5868  -10.4518    0.0000 O   0  0  0  0  0  0           0  0  0
   -9.5861  -11.2768    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.2983  -11.6907    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.2973  -12.5150    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.5870  -12.9289    0.0000 N   0  0  0  0  0  0           0  0  0
   -8.8683  -11.6896    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.8587  -12.5170    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.0729  -12.7660    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.5952  -12.0924    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.0864  -11.4272    0.0000 S   0  0  0  0  0  0           0  0  0
   -6.7702  -12.0852    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3471  -12.7961    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.3598  -11.3672    0.0000 O   0  0  0  0  0  0           0  0  0
  5  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  9 10  1  0     0  0
  2 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
 24 25  2  0     0  0
 25 27  1  0     0  0
 26 22  1  0     0  0
 26 27  2  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 12 14  2  0     0  0
  1  7  1  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
 13 15  1  0     0  0
 29 31  1  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 31 33  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.88941028970075

><pIC50 value against TTDC00110>
7.18708664335714

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDS00008>
7.07058107428571

><pIC50 value against TTDC00110>
6.88605664769316

$$$$

  CDK    9/16/09,9:48

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.0365  -25.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377  -26.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280  -26.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300  -24.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151  -25.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114  -26.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111  -25.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938  -24.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338  -23.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481  -24.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147  -26.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986  -26.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320  -26.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974  -27.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767  -27.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061  -27.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306  -28.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549  -28.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340  -28.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498  -29.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193  -25.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981  -26.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932  -29.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 15  1  0  0  0  0 
 14 13  1  0  0  0  0 
 13 11  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
  5  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 12  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11  7  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  5  4  2  0  0  0  0 
 17 20  1  0  0  0  0 
  4  9  1  0  0  0  0 
 11 21  1  1  0  0  0 
  4  1  1  0  0  0  0 
 12 22  1  1  0  0  0 
  1 10  1  0  0  0  0 
 18 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.67778070526608

><pIC50 value against TTDC00110>
6.39794000867204

$$$$

          08180812472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
  -10.2986   -5.3583    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.2974   -6.1857    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.5872   -6.5985    0.0000 N   0  0  0  0  0  0           0  0  0
   -9.5854   -4.9455    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.8675   -5.3547    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.8677   -6.1811    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.0872   -6.4363    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.5978   -5.7675    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.0867   -5.0991    0.0000 S   0  0  0  0  0  0           0  0  0
   -9.5913   -4.1205    0.0000 O   0  0  0  0  0  0           0  0  0
   -8.8712   -3.7059    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.1598   -4.1187    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.4475   -3.7047    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.4538   -2.8788    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.1748   -2.4687    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.8816   -2.8850    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.5975   -2.4776    0.0000 F   0  0  0  0  0  0           0  0  0
   -6.7415   -2.4633    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.0244   -2.8727    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3046   -2.4571    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.0196   -3.6977    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.5883   -2.8665    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8756   -2.4509    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5848   -3.6915    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1594   -2.8603    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1575   -3.6886    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4421   -4.0979    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7285   -3.6823    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7347   -2.8530    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4507   -2.4474    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7728   -5.7672    0.0000 S   0  0  0  0  0  0           0  0  0
   -6.3606   -6.4815    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 14 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  4 10  1  0     0  0
 20 22  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 22 24  2  0     0  0
 23 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  1  2  2  0     0  0
  8 31  1  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.46092390120722

><pIC50 value against TTDC00110>
6.88605664769316

$$$$

  SciTegic01161211252D

 51 56  0  0  0  0            999 V2000
   15.2539   -6.5110    0.0000 N   0  0
   15.9703   -6.0977    0.0000 C   0  0
   15.9675   -5.2672    0.0000 C   0  0
   15.2521   -4.8580    0.0000 C   0  0
   14.5391   -6.0982    0.0000 C   0  0
   14.5403   -5.2692    0.0000 C   0  0
   13.7523   -5.0119    0.0000 S   0  0
   13.2641   -5.6818    0.0000 C   0  0
   13.7503   -6.3531    0.0000 C   0  0
   15.2503   -4.0330    0.0000 O   0  0
   15.9638   -3.6190    0.0000 C   0  0
   16.6761   -4.0329    0.0000 C   0  0
   17.3892   -3.6195    0.0000 C   0  0
   17.3878   -2.7936    0.0000 C   0  0
   16.6674   -2.3828    0.0000 C   0  0
   15.9573   -2.7986    0.0000 C   0  0
   15.2399   -2.3911    0.0000 F   0  0
   18.1008   -2.3786    0.0000 N   0  0
   18.8168   -2.7886    0.0000 C   0  0
   19.5300   -2.3735    0.0000 C   0  0
   18.8197   -3.6135    0.0000 O   0  0
   20.3090   -2.6430    0.0000 C   0  0
   20.8052   -1.9839    0.0000 N   0  0
   20.3316   -1.3083    0.0000 N   0  0
   19.5429   -1.5500    0.0000 C   0  0
   21.6285   -1.9977    0.0000 C   0  0
   22.0282   -2.7207    0.0000 C   0  0
   22.8523   -2.7351    0.0000 C   0  0
   23.2777   -2.0272    0.0000 C   0  0
   22.8730   -1.3034    0.0000 C   0  0
   22.0502   -1.2926    0.0000 C   0  0
   20.5497   -3.4321    0.0000 C   0  0
   19.9868   -4.0352    0.0000 F   0  0
   21.3535   -3.6181    0.0000 F   0  0
   20.7583   -4.2250    0.0000 F   0  0
   12.4424   -5.6804    0.0000 C   0  0
   12.0315   -4.9637    0.0000 C   0  0
   11.2073   -4.9621    0.0000 C   0  0
   10.7929   -5.6765    0.0000 C   0  0
   11.2088   -6.3940    0.0000 C   0  0
   12.0317   -6.3920    0.0000 C   0  0
    9.9679   -5.6764    0.0000 C   0  0
    9.5555   -4.9619    0.0000 N   0  0
    8.7305   -4.9618    0.0000 C   0  0  2  0  0  0
    9.9681   -4.2475    0.0000 C   0  0
   10.7931   -4.2476    0.0000 C   0  0
    9.5557   -3.5330    0.0000 O   0  0
    8.3181   -4.2473    0.0000 C   0  0
    8.3179   -5.6762    0.0000 C   0  0
    7.4931   -4.2472    0.0000 O   0  0
    7.0807   -3.5327    0.0000 C   0  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 11 12  2  0
  5  1  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 23 26  1  0
 14 15  1  0
 22 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  2  0
 32 34  1  0
 16 11  1  0
 32 35  1  0
  6  7  1  0
 16 17  1  0
 36 37  2  0
  7  8  1  0
 37 38  1  0
 14 18  1  0
 38 39  2  0
  8  9  2  0
 39 40  1  0
 18 19  1  0
 40 41  2  0
 41 36  1  0
  8 36  1  0
  9  5  1  0
 39 42  1  0
 19 20  1  0
 42 43  1  0
  4  6  1  0
 43 44  1  0
 19 21  2  0
 43 45  1  0
 20 22  2  0
 45 46  1  0
  4 10  1  0
 45 47  2  0
  5  6  2  0
 44 48  1  0
 10 11  1  0
 44 49  1  1
  1  2  2  0
 48 50  1  0
 22 23  1  0
 50 51  1  0
M  END

><pIC50 value against TTDS00008>
5.60205999132796

><pIC50 value against TTDC00110>
7.52287874528034

$$$$

          08180812472D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   11.2569    2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2557    1.5852    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9706    1.1723    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6870    1.5856    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6841    2.4162    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9688    2.8253    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5423    2.8249    0.0000 F   0  0  0  0  0  0           0  0  0
   13.3971    2.8314    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1131    2.4216    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8260    2.8367    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5420    2.4269    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2549    2.8421    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5451    1.6019    0.0000 O   0  0  0  0  0  0           0  0  0
   16.9709    2.4323    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9712    1.6072    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6863    1.1975    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4002    1.6128    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3945    2.4420    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6787    2.8480    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5409    1.1732    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5403    0.3482    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8275   -0.0657    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8265   -0.8900    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5411   -1.3039    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2558   -0.0646    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2629   -0.8920    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0520   -1.1410    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5327   -0.4674    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0405    0.1978    0.0000 S   0  0  0  0  0  0           0  0  0
   14.1249    1.6120    0.0000 S   0  0  0  0  0  0           0  0  0
   13.3533   -0.4586    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8440   -1.1218    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6264   -0.8601    0.0000 N   0  0  3  0  0  0           0  0  0
   14.6193   -0.0351    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8325    0.2129    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2980   -1.3392    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  5  1  0     0  0
  2 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  9 30  2  0     0  0
 21 22  2  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
 24 26  1  0     0  0
 25 21  1  0     0  0
 25 26  2  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 11 13  2  0     0  0
  1  2  2  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 29 25  1  0     0  0
 12 14  1  0     0  0
 31 32  2  0     0  0
  1  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  2  0     0  0
 35 31  1  0     0  0
 28 31  1  0     0  0
 16 17  2  0     0  0
 33 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDC00110>
7.61978875828839

$$$$

          08180812472D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    2.7319    2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7307    1.3018    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4456    0.8890    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1620    1.3023    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1591    2.1328    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4438    2.5420    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0173    2.5415    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8721    2.5480    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5881    2.1382    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3010    2.5534    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0170    2.1436    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7299    2.5588    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0201    1.3186    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4459    2.1490    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4462    1.3239    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1613    0.9142    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8752    1.3294    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8695    2.1587    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1537    2.5647    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0159    0.8899    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0153    0.0649    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3025   -0.3491    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3015   -1.1733    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0161   -1.5872    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7308   -0.3480    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7379   -1.1754    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5270   -1.4243    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0077   -0.7507    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5155   -0.0856    0.0000 S   0  0  0  0  0  0           0  0  0
    4.8327   -0.7436    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5999    1.3287    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3190   -1.4052    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1014   -1.1434    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0943   -0.3184    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3075   -0.0704    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0697   -2.1916    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2640   -2.3689    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  5  1  0     0  0
  2 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  9 31  2  0     0  0
 21 22  2  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
 24 26  1  0     0  0
 25 21  1  0     0  0
 25 26  2  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 11 13  2  0     0  0
  1  2  2  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 29 25  1  0     0  0
 12 14  1  0     0  0
 28 30  1  0     0  0
  1  7  1  0     0  0
 30 32  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 32 33  1  0     0  0
 33 34  2  0     0  0
 34 35  1  0     0  0
 35 30  2  0     0  0
 16 17  2  0     0  0
 32 36  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDC00110>
7.45593195564972

$$$$

          08180812492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.0242   -7.3469    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0230   -8.1746    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7359   -8.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7339   -6.9342    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4521   -7.3430    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4532   -8.1704    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1691   -8.5813    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8844   -8.1661    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8793   -7.3355    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1629   -6.9283    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3094   -6.9351    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3079   -8.5861    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5940   -8.1725    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5953   -7.3481    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1582   -6.1033    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8703   -5.6868    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5825   -6.0989    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5682   -4.4489    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8595   -4.8671    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2901   -4.8572    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2928   -5.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0057   -6.0916    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7203   -5.6784    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7175   -4.8523    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -4.4394    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9960   -3.6144    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2796   -3.2054    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7085   -3.1985    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4249   -3.6075    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4254   -4.4373    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1410   -4.8463    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8545   -4.4303    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8477   -3.6010    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1317   -3.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1264   -2.3708    0.0000 Cl  0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  2  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 10 15  1  0     0  0
 31 32  2  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
  7  8  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.72124639904717

><pIC50 value against TTDC00110>
6.53760200210104

$$$$

          08180812472D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.1737   -6.5624    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3493   -6.5906    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0777   -3.7121    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0766   -4.5394    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7913   -4.9522    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5077   -4.5390    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5049   -3.7084    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7895   -3.2994    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6367   -3.2998    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2177   -3.2933    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9336   -3.7030    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6465   -3.2880    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3624   -3.6977    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0753   -3.2826    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3655   -4.5227    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7912   -3.6923    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7914   -4.5174    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5066   -4.9270    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2204   -4.5118    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2146   -3.6826    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4989   -3.2767    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6381   -4.9513    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6388   -5.7762    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3516   -6.1901    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3526   -7.0143    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6379   -7.4282    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0766   -6.1890    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0837   -7.0163    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8728   -7.2653    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8613   -5.9266    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9455   -4.5126    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6793   -7.2097    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4548   -6.9282    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4267   -6.1037    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6338   -5.8758    0.0000 N   0  0  0  0  0  0           0  0  0
  3  9  1  0     0  0
 17 18  1  0     0  0
  1  2  1  0     0  0
 18 19  2  0     0  0
  7 10  1  0     0  0
 19 20  1  0     0  0
  5  6  2  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 10 11  1  0     0  0
  4 22  1  0     0  0
  3  4  2  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
 23 24  2  0     0  0
 11 31  2  0     0  0
 24 25  1  0     0  0
  6  7  1  0     0  0
 25 26  2  0     0  0
 26 28  1  0     0  0
 27 23  1  0     0  0
 27 28  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
  7  8  2  0     0  0
 28 29  1  0     0  0
 29  2  2  0     0  0
  2 30  1  0     0  0
 30 27  1  0     0  0
 13 15  2  0     0  0
  1 32  1  0     0  0
  8  3  1  0     0  0
 14 16  1  0     0  0
  4  5  1  0     0  0
 16 17  2  0     0  0
 32 33  1  0     0  0
 33 34  2  0     0  0
 34 35  1  0     0  0
 35  1  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.76955107862173

><pIC50 value against TTDC00110>
7.55284196865778

$$$$

          08180812472D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    2.2070  -19.0823    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3826  -19.1105    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1111  -16.2321    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1099  -17.0594    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8246  -17.4722    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5411  -17.0589    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5382  -16.2285    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8228  -15.8193    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6035  -15.8198    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2510  -15.8133    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9670  -16.2231    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6799  -15.8079    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3959  -16.2177    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1087  -15.8025    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3990  -17.0426    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8247  -16.2123    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8249  -17.0373    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5400  -17.4470    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2538  -17.0318    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2480  -16.2026    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5324  -15.7966    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6049  -17.4713    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6055  -18.2962    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3183  -18.7102    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3193  -19.5343    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6047  -19.9482    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1100  -18.7091    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1171  -19.5364    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9061  -19.7853    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8946  -18.4467    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9789  -17.0325    0.0000 S   0  0  0  0  0  0           0  0  0
    2.7128  -19.7298    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4882  -19.4482    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4600  -18.6237    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6672  -18.3959    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4850  -20.5226    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  1  2  1  0     0  0
 18 19  2  0     0  0
  7 10  1  0     0  0
 19 20  1  0     0  0
  5  6  2  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 10 11  1  0     0  0
  4 22  1  0     0  0
  3  4  2  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
 23 24  2  0     0  0
 11 31  2  0     0  0
 24 25  1  0     0  0
  6  7  1  0     0  0
 25 26  2  0     0  0
 26 28  1  0     0  0
 27 23  1  0     0  0
 27 28  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
  7  8  2  0     0  0
 28 29  1  0     0  0
 29  2  2  0     0  0
  2 30  1  0     0  0
 30 27  1  0     0  0
 13 15  2  0     0  0
  1 32  1  0     0  0
  8  3  1  0     0  0
 14 16  1  0     0  0
  4  5  1  0     0  0
 16 17  2  0     0  0
 32 33  1  0     0  0
 33 34  2  0     0  0
 34 35  1  0     0  0
 35  1  2  0     0  0
  3  9  1  0     0  0
 32 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.50863830616573

><pIC50 value against TTDC00110>
7.30980391997149

$$$$

          08180812472D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -3.8715  -26.2354    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6959  -26.2636    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9675  -23.3852    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9687  -24.2124    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2539  -24.6253    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5375  -24.2120    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5404  -23.3815    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2557  -22.9724    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6833  -22.9728    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.8275  -22.9663    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1116  -23.3761    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3988  -22.9610    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6828  -23.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9700  -22.9556    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6797  -24.1957    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2541  -23.3654    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2538  -24.1904    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4613  -24.6001    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1751  -24.1848    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1694  -23.3557    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4537  -22.9497    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6902  -24.6244    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.6896  -25.4493    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.4018  -25.8631    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.4008  -26.6874    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6904  -27.1012    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.9686  -25.8620    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9615  -26.6894    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1725  -26.9383    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1840  -25.5997    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.0998  -24.1856    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.4361  -26.9367    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6123  -26.9089    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2238  -26.1803    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6648  -25.4782    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4871  -25.5094    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  1  2  1  0     0  0
 18 19  2  0     0  0
  7 10  1  0     0  0
 19 20  1  0     0  0
  5  6  2  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 10 11  1  0     0  0
  4 22  1  0     0  0
  3  4  2  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
 23 24  2  0     0  0
 11 31  2  0     0  0
 24 25  1  0     0  0
  6  7  1  0     0  0
 25 26  2  0     0  0
 26 28  1  0     0  0
 27 23  1  0     0  0
 27 28  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
  7  8  2  0     0  0
 28 29  1  0     0  0
 29  2  2  0     0  0
  2 30  1  0     0  0
 30 27  1  0     0  0
 13 15  2  0     0  0
  8  3  1  0     0  0
  1 32  2  0     0  0
 14 16  1  0     0  0
 32 33  1  0     0  0
  4  5  1  0     0  0
 33 34  2  0     0  0
 16 17  2  0     0  0
 34 35  1  0     0  0
  3  9  1  0     0  0
 35 36  2  0     0  0
 36  1  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.75696195131371

><pIC50 value against TTDC00110>
7.20065945054642

$$$$

  SciTegic01161211233D

 40 45  0  0  0  0            999 V2000
   -0.3794   -8.6610    0.0000 N   0  0
    0.3370   -8.2477    0.0000 C   0  0
    0.3341   -7.4172    0.0000 C   0  0
   -0.3812   -7.0080    0.0000 C   0  0
   -1.0943   -8.2482    0.0000 C   0  0
   -1.0976   -7.4193    0.0000 C   0  0
   -1.8870   -7.1663    0.0000 S   0  0
   -2.3716   -7.8389    0.0000 C   0  0
   -1.8815   -8.5074    0.0000 C   0  0
   -3.1965   -7.8423    0.0000 C   0  0
   -3.6852   -7.1767    0.0000 N   0  0
   -4.4688   -7.4349    0.0000 C   0  0
   -4.4654   -8.2599    0.0000 N   0  0
   -3.6797   -8.5115    0.0000 C   0  0
   -5.1308   -8.7476    0.0000 C   0  0
   -0.3819   -6.1830    0.0000 O   0  0
    0.3322   -5.7699    0.0000 C   0  0
    1.0443   -6.1822    0.0000 C   0  0
    1.7579   -5.7698    0.0000 C   0  0
    1.7577   -4.9439    0.0000 C   0  0
    1.0379   -4.5322    0.0000 C   0  0
    0.3272   -4.9470    0.0000 C   0  0
   -0.3895   -4.5383    0.0000 F   0  0
    2.4713   -4.5299    0.0000 N   0  0
    3.1867   -4.9409    0.0000 C   0  0
    3.9002   -4.5269    0.0000 C   0  0
    3.1884   -5.7659    0.0000 O   0  0
    4.6533   -4.8630    0.0000 C   0  0
    5.2040   -4.2487    0.0000 N   0  0
    4.7900   -3.5351    0.0000 C   0  0
    3.9834   -3.7085    0.0000 C   0  0
    6.0247   -4.3332    0.0000 C   0  0
    6.3601   -5.0883    0.0000 C   0  0
    7.1800   -5.1730    0.0000 C   0  0
    7.6643   -4.5041    0.0000 C   0  0
    7.3230   -3.7483    0.0000 C   0  0
    6.5041   -3.6672    0.0000 C   0  0
   -5.8859   -8.4152    0.0000 C   0  0
   -5.0411   -9.5677    0.0000 C   0  0
    5.1239   -2.7807    0.0000 O   0  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  6  1  0
 20 21  1  0
  8 10  1  0
 21 22  2  0
 22 17  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 20 24  1  0
  1  2  2  0
 24 25  1  0
  5  1  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 26 28  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 29 32  1  0
 13 15  1  0
 32 33  2  0
  3  4  2  0
 33 34  1  0
  4 16  1  0
 34 35  2  0
  6  7  1  0
 35 36  1  0
 16 17  1  0
 36 37  2  0
 37 32  1  0
  7  8  1  0
 15 38  1  0
 17 18  2  0
 15 39  1  0
  8  9  2  0
 30 40  2  0
M  END

><pIC50 value against TTDS00008>
6.09691001300806

><pIC50 value against TTDC00110>
6.52287874528034

$$$$

  SciTegic01161211252D

 46 51  0  0  0  0            999 V2000
    0.0622  -23.0360    0.0000 N   0  0
    0.7787  -22.6227    0.0000 C   0  0
    0.7758  -21.7922    0.0000 C   0  0
    0.0604  -21.3830    0.0000 C   0  0
   -0.6526  -22.6232    0.0000 C   0  0
   -0.6514  -21.7943    0.0000 C   0  0
   -1.4393  -21.5369    0.0000 S   0  0
   -1.9276  -22.2068    0.0000 C   0  0
   -1.4413  -22.8781    0.0000 C   0  0
    0.0586  -20.5580    0.0000 O   0  0
    0.7722  -20.1440    0.0000 C   0  0
    1.4844  -20.5579    0.0000 C   0  0
    2.1975  -20.1445    0.0000 C   0  0
    2.1962  -19.3186    0.0000 C   0  0
    1.4758  -18.9078    0.0000 C   0  0
    0.7656  -19.3236    0.0000 C   0  0
    0.0483  -18.9161    0.0000 F   0  0
    2.9092  -18.9036    0.0000 N   0  0
    3.6251  -19.3135    0.0000 C   0  0
    4.3383  -18.8985    0.0000 C   0  0
    3.6280  -20.1385    0.0000 O   0  0
    5.1173  -19.1680    0.0000 C   0  0
    5.6135  -18.5089    0.0000 N   0  0
    5.1400  -17.8333    0.0000 N   0  0
    4.3512  -18.0750    0.0000 C   0  0
    6.4368  -18.5227    0.0000 C   0  0
    6.8365  -19.2457    0.0000 C   0  0
    7.6606  -19.2601    0.0000 C   0  0
    8.0860  -18.5522    0.0000 C   0  0
    7.6814  -17.8284    0.0000 C   0  0
    6.8586  -17.8176    0.0000 C   0  0
    5.3581  -19.9571    0.0000 C   0  0
    4.7951  -20.5602    0.0000 F   0  0
    6.1618  -20.1431    0.0000 F   0  0
    5.5667  -20.7500    0.0000 F   0  0
   -2.7493  -22.2054    0.0000 C   0  0
   -3.1601  -21.4887    0.0000 C   0  0
   -3.9844  -21.4871    0.0000 C   0  0
   -4.3987  -22.2015    0.0000 C   0  0
   -3.9828  -22.9190    0.0000 C   0  0
   -3.1600  -22.9170    0.0000 N   0  0
   -5.2237  -22.2014    0.0000 C   0  0
   -5.6358  -21.4868    0.0000 N   0  0
   -5.6363  -22.9159    0.0000 O   0  0
   -5.2228  -20.7725    0.0000 C   0  0
   -6.4642  -21.4863    0.0000 C   0  0
  4 10  1  0
  5  6  2  0
 10 11  1  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 11 12  2  0
  5  1  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 23 26  1  0
 14 15  1  0
 22 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  2  0
 32 34  1  0
 16 11  1  0
 32 35  1  0
  6  7  1  0
 16 17  1  0
 36 37  2  0
  7  8  1  0
 37 38  1  0
 14 18  1  0
 38 39  2  0
  8  9  2  0
 39 40  1  0
 18 19  1  0
 40 41  2  0
 41 36  1  0
  8 36  1  0
  9  5  1  0
 39 42  1  0
 19 20  1  0
 42 43  1  0
  4  6  1  0
 42 44  2  0
 19 21  2  0
 43 45  1  0
 20 22  2  0
 43 46  1  0
M  END

><pIC50 value against TTDS00008>
5.60205999132796

><pIC50 value against TTDC00110>
7.39794000867204

$$$$

  SciTegic01161211233D

 39 44  0  0  0  0            999 V2000
   14.0840  -21.6110    0.0000 C   0  0
   14.5003  -22.3270    0.0000 C   0  0
   14.9123  -21.6085    0.0000 C   0  0
   10.2245  -26.4597    0.0000 N   0  0
   10.9403  -26.0466    0.0000 C   0  0
   10.9374  -25.2168    0.0000 C   0  0
   10.2227  -24.8080    0.0000 C   0  0
    9.5102  -26.0471    0.0000 C   0  0
    9.5069  -25.2189    0.0000 C   0  0
    8.7182  -24.9661    0.0000 S   0  0
    8.2340  -25.6381    0.0000 C   0  0
    8.7237  -26.3062    0.0000 C   0  0
    7.4098  -25.6415    0.0000 C   0  0
    6.9215  -24.9765    0.0000 N   0  0
    6.1385  -25.2345    0.0000 C   0  0
    6.1419  -26.0588    0.0000 N   0  0
    6.9270  -26.3102    0.0000 C   0  0
    5.4771  -26.5462    0.0000 C   0  0
   10.2220  -23.9837    0.0000 O   0  0
   10.9355  -23.5710    0.0000 C   0  0
   11.6470  -23.9829    0.0000 C   0  0
   12.3600  -23.5709    0.0000 C   0  0
   12.3598  -22.7457    0.0000 C   0  0
   11.6406  -22.3342    0.0000 C   0  0
   10.9305  -22.7487    0.0000 C   0  0
   10.2144  -22.3403    0.0000 F   0  0
   13.0728  -22.3320    0.0000 N   0  0
   13.7876  -22.7426    0.0000 C   0  0
   13.7893  -23.5669    0.0000 O   0  0
   15.2153  -22.7396    0.0000 C   0  0
   15.9283  -22.3258    0.0000 N   0  0
   15.2171  -23.5639    0.0000 O   0  0
   16.6430  -22.7365    0.0000 C   0  0
   16.6433  -23.5604    0.0000 C   0  0
   17.3572  -23.9710    0.0000 C   0  0
   18.0712  -23.5573    0.0000 C   0  0
   18.0668  -22.7287    0.0000 C   0  0
   17.3523  -22.3218    0.0000 C   0  0
   15.9265  -21.5015    0.0000 C   0  0
  8  4  1  0
  7 19  1  0
 19 20  1  0
  4  5  2  0
 20 21  2  0
  2  1  1  0
 21 22  1  0
  9 10  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 12  8  1  0
 25 26  1  0
  5  6  1  0
 23 27  1  0
 11 13  1  0
 27 28  1  0
 28  2  1  0
 13 14  1  0
 28 29  2  0
  3  2  1  0
  2 30  1  0
  6  7  2  0
 30 31  1  0
  7  9  1  0
 30 32  2  0
  8  9  2  0
 31 33  1  0
 14 15  2  0
 33 34  2  0
 15 16  1  0
 34 35  1  0
 16 17  1  0
 35 36  2  0
 17 13  2  0
 36 37  1  0
  1  3  1  0
 37 38  2  0
 38 33  1  0
 16 18  1  0
 31 39  1  0
M  END

><pIC50 value against TTDS00008>
7.24412514432751

><pIC50 value against TTDC00110>
6

$$$$

  SciTegic01161211233D

 38 43  0  0  0  0            999 V2000
    2.8768  -21.7400    0.0000 C   0  0
    3.2930  -22.4561    0.0000 C   0  0
    3.7051  -21.7375    0.0000 C   0  0
   -0.9828  -26.5887    0.0000 N   0  0
   -0.2670  -26.1757    0.0000 C   0  0
   -0.2698  -25.3459    0.0000 C   0  0
   -0.9846  -24.9370    0.0000 C   0  0
   -1.6970  -26.1762    0.0000 C   0  0
   -1.7004  -25.3480    0.0000 C   0  0
   -2.4891  -25.0952    0.0000 S   0  0
   -2.9732  -25.7672    0.0000 C   0  0
   -2.4836  -26.4352    0.0000 C   0  0
   -3.7975  -25.7706    0.0000 C   0  0
   -4.2858  -25.1056    0.0000 N   0  0
   -5.0687  -25.3636    0.0000 C   0  0
   -5.0653  -26.1879    0.0000 N   0  0
   -4.2803  -26.4393    0.0000 C   0  0
   -5.7302  -26.6752    0.0000 C   0  0
   -0.9853  -24.1127    0.0000 O   0  0
   -0.2717  -23.7000    0.0000 C   0  0
    0.4397  -24.1119    0.0000 C   0  0
    1.1528  -23.6999    0.0000 C   0  0
    1.1525  -22.8747    0.0000 C   0  0
    0.4333  -22.4633    0.0000 C   0  0
   -0.2768  -22.8777    0.0000 C   0  0
   -0.9929  -22.4694    0.0000 F   0  0
    1.8655  -22.4610    0.0000 N   0  0
    2.5803  -22.8717    0.0000 C   0  0
    2.5820  -23.6960    0.0000 O   0  0
    4.0080  -22.8686    0.0000 C   0  0
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    4.0098  -23.6929    0.0000 O   0  0
    5.4358  -22.8656    0.0000 C   0  0
    5.4360  -23.6895    0.0000 C   0  0
    6.1500  -24.1000    0.0000 C   0  0
    6.8639  -23.6863    0.0000 C   0  0
    6.8595  -22.8578    0.0000 C   0  0
    6.1450  -22.4509    0.0000 C   0  0
 16 18  1  0
  8  4  1  0
  7 19  1  0
 19 20  1  0
  4  5  2  0
 20 21  2  0
  2  1  1  0
 21 22  1  0
  9 10  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 12  8  1  0
 25 26  1  0
  5  6  1  0
 23 27  1  0
 11 13  1  0
 27 28  1  0
 28  2  1  0
 13 14  1  0
 28 29  2  0
  3  2  1  0
  2 30  1  0
  6  7  2  0
 30 31  1  0
  7  9  1  0
 30 32  2  0
  8  9  2  0
 31 33  1  0
 14 15  2  0
 33 34  2  0
 15 16  1  0
 34 35  1  0
 16 17  1  0
 35 36  2  0
 17 13  2  0
 36 37  1  0
  1  3  1  0
 37 38  2  0
 38 33  1  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDC00110>
7.55284196865778

$$$$

  SciTegic01161211243D

 38 43  0  0  0  0            999 V2000
   14.0289  -14.2652    0.0000 N   0  0
   14.7453  -13.8519    0.0000 C   0  0
   14.7425  -13.0213    0.0000 C   0  0
   14.0271  -12.6122    0.0000 C   0  0
   13.3141  -13.8523    0.0000 C   0  0
   13.3107  -13.0234    0.0000 C   0  0
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   12.5268  -14.1116    0.0000 C   0  0
   14.0264  -11.7872    0.0000 O   0  0
   14.7406  -11.3741    0.0000 C   0  0
   15.4526  -11.7864    0.0000 C   0  0
   16.1663  -11.3740    0.0000 C   0  0
   16.1660  -10.5481    0.0000 C   0  0
   15.4462  -10.1364    0.0000 C   0  0
   14.7355  -10.5511    0.0000 C   0  0
   14.0188  -10.1425    0.0000 F   0  0
   16.8796  -10.1341    0.0000 N   0  0
   17.5950  -10.5451    0.0000 C   0  0
   18.3086  -10.1310    0.0000 N   0  0
   17.5967  -11.3701    0.0000 S   0  0
   19.0616  -10.4672    0.0000 C   0  0
   19.6124   -9.8529    0.0000 N   0  0
   19.1983   -9.1393    0.0000 C   0  0
   18.3918   -9.3126    0.0000 C   0  0
   20.4330   -9.9374    0.0000 C   0  0
   20.7684  -10.6924    0.0000 C   0  0
   21.5883  -10.7772    0.0000 C   0  0
   22.0727  -10.1083    0.0000 C   0  0
   21.7313   -9.3525    0.0000 C   0  0
   20.9125   -9.2714    0.0000 C   0  0
   19.2337  -11.2740    0.0000 O   0  0
   11.2118  -13.4465    0.0000 C   0  0
   10.7258  -12.7845    0.0000 N   0  0
    9.9423  -13.0427    0.0000 C   0  0
    9.9457  -13.8678    0.0000 N   0  0
   10.7313  -14.1193    0.0000 C   0  0
    9.2803  -14.3555    0.0000 C   0  0
 14 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
 10 11  1  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 11 12  2  0
 23 26  1  0
  5  1  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 14 15  1  0
 22 32  2  0
  3  4  2  0
  8 33  1  0
 33 34  1  0
 15 16  2  0
 16 11  1  0
  6  7  1  0
 16 17  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 33  2  0
  7  8  1  0
 36 38  1  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDC00110>
7.61978875828839

$$$$

  SciTegic01161211252D

 36 40  0  0  0  0            999 V2000
   -1.1086   -0.8944    0.0000 N   0  0
   -0.3922   -0.4810    0.0000 C   0  0
   -0.3950    0.3495    0.0000 C   0  0
   -1.1104    0.7586    0.0000 C   0  0
   -1.8234   -0.4815    0.0000 C   0  0
   -1.8222    0.3474    0.0000 C   0  0
   -2.6102    0.6048    0.0000 S   0  0
   -3.0984   -0.0651    0.0000 C   0  0
   -2.6122   -0.7364    0.0000 C   0  0
   -3.9226   -0.0599    0.0000 C   0  0
   -4.4066    0.6083    0.0000 N   0  0
   -5.1916    0.3545    0.0000 C   0  0
   -5.1928   -0.4706    0.0000 N   0  0
   -4.4085   -0.7266    0.0000 C   0  0
   -1.1122    1.5836    0.0000 O   0  0
   -0.3987    1.9977    0.0000 C   0  0
    0.3136    1.5838    0.0000 C   0  0
    1.0267    1.9972    0.0000 C   0  0
    1.0253    2.8231    0.0000 C   0  0
    0.3049    3.2338    0.0000 C   0  0
   -0.4052    2.8181    0.0000 C   0  0
   -1.1226    3.2256    0.0000 F   0  0
   -5.8609   -0.9546    0.0000 C   0  0
    1.7383    3.2381    0.0000 N   0  0
    2.4543    2.8281    0.0000 C   0  0
    3.1675    3.2432    0.0000 C   0  0
    2.4572    2.0031    0.0000 O   0  0
    3.9465    2.9736    0.0000 C   0  0
    4.4427    3.6327    0.0000 N   0  0
    3.9691    4.3166    0.0000 N   0  0
    3.1804    4.0750    0.0000 C   0  0
    4.1872    2.1846    0.0000 C   0  0
    3.6243    1.5815    0.0000 F   0  0
    4.9910    1.9985    0.0000 F   0  0
    4.3958    1.3917    0.0000 F   0  0
    5.2676    3.6187    0.0000 C   0  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 10 11  1  0
 20 21  2  0
 21 16  1  0
  4  6  1  0
 21 22  1  0
  5  6  2  0
 13 23  1  0
  1  2  2  0
 19 24  1  0
  5  1  1  0
 24 25  1  0
  2  3  1  0
 25 26  1  0
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 26 28  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
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 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 28 32  1  0
  4 15  1  0
 32 33  1  0
  3  4  2  0
 32 34  1  0
 15 16  1  0
 32 35  1  0
  6  7  1  0
 29 36  1  0
M  END

><pIC50 value against TTDS00008>
6.15490195998574

><pIC50 value against TTDC00110>
7.22184874961636

$$$$

  Mrv0541 04051115152D          

 38 42  0  0  0  0            999 V2000
   -2.7801   -2.9567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    1.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946   -1.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801   -1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -1.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -2.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -3.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    3.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    2.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -2.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -1.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -1.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0656   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    1.1683    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    2.4058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    2.4058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    2.4058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646    1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    0.7558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  2  0  0  0  0
 24  1  1  0  0  0  0
 12  2  2  0  0  0  0
 13  2  1  0  0  0  0
  3  4  1  0  0  0  0
 24  3  2  0  0  0  0
 22  4  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
 23  7  1  0  0  0  0
  8 18  1  0  0  0  0
 26  9  2  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 27 10  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 26 11  1  0  0  0  0
 29 11  2  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 30 13  2  0  0  0  0
 14 33  1  0  0  0  0
 35 15  2  0  0  0  0
 15 36  1  0  0  0  0
 36 16  2  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 35 17  1  0  0  0  0
 38 17  2  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 26 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 35 34  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.41793663708829

><pIC50 value against TTDC00110>
7.85387196432176

$$$$

  SciTegic01161211253D

 26 29  0  0  0  0            999 V2000
   14.3152    0.2334    0.0000 N   0  0
   14.3141   -0.5940    0.0000 C   0  0
   15.0289   -1.0069    0.0000 N   0  0
   15.0271    0.6461    0.0000 C   0  0
   15.7425    0.2370    0.0000 C   0  0
   15.7427   -0.5894    0.0000 C   0  0
   16.5288   -0.8446    0.0000 N   0  0
   17.0145   -0.1758    0.0000 C   0  0
   16.5284    0.4926    0.0000 N   0  0
   15.0246    1.4711    0.0000 N   0  0
   14.3089    1.8815    0.0000 C   0  0
   14.3098    2.7058    0.0000 C   0  0
   13.5950    3.1160    0.0000 C   0  0
   12.8807    2.7014    0.0000 C   0  0
   12.8859    1.8721    0.0000 C   0  0
   13.6013    1.4655    0.0000 C   0  0
   13.6006   -1.0076    0.0000 N   0  0
   12.8866   -0.5923    0.0000 C   0  0
   12.1739   -1.0007    0.0000 C   0  0
   12.1690   -1.8261    0.0000 O   0  0
   12.8830   -2.2413    0.0000 C   0  0
   13.6019   -1.8313    0.0000 C   0  0
   12.1645    3.1108    0.0000 S   0  0
   11.4518    2.6952    0.0000 N   0  0
   11.5750    3.7000    0.0000 O   0  0
   12.5708    3.8292    0.0000 O   0  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
 17 18  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  4 10  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 17  1  0
  5  6  1  0
 14 23  1  0
 10 11  1  0
 23 24  1  0
 23 25  2  0
 11 12  2  0
 23 26  2  0
M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDC00110>
5

$$$$

  SciTegic01161211252D

 41 46  0  0  0  0            999 V2000
   -1.7836   -6.8735    0.0000 N   0  0
   -1.0672   -6.4602    0.0000 C   0  0
   -1.0700   -5.6297    0.0000 C   0  0
   -1.7854   -5.2205    0.0000 C   0  0
   -2.4984   -6.4607    0.0000 C   0  0
   -2.4972   -5.6317    0.0000 C   0  0
   -3.2852   -5.3744    0.0000 S   0  0
   -3.7734   -6.0443    0.0000 C   0  0
   -3.2872   -6.7156    0.0000 C   0  0
   -4.5976   -6.0390    0.0000 C   0  0
   -5.0816   -5.3709    0.0000 N   0  0
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   -5.0835   -6.7057    0.0000 N   0  0
   -1.7872   -4.3955    0.0000 O   0  0
   -1.0737   -3.9815    0.0000 C   0  0
   -0.3614   -4.3954    0.0000 C   0  0
    0.3517   -3.9820    0.0000 C   0  0
    0.3503   -3.1561    0.0000 C   0  0
   -0.3701   -2.7453    0.0000 C   0  0
   -1.0802   -3.1611    0.0000 C   0  0
   -1.7976   -2.7536    0.0000 F   0  0
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    3.7677   -2.3464    0.0000 N   0  0
    3.2941   -1.6708    0.0000 N   0  0
    2.5054   -1.9125    0.0000 C   0  0
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    4.9907   -3.0832    0.0000 C   0  0
    5.8148   -3.0976    0.0000 C   0  0
    6.2402   -2.3897    0.0000 C   0  0
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    5.0127   -1.6551    0.0000 C   0  0
    3.5122   -3.7946    0.0000 C   0  0
    2.9493   -4.3977    0.0000 F   0  0
    4.3160   -3.9806    0.0000 F   0  0
    3.7208   -4.5875    0.0000 F   0  0
   -4.8297   -7.4907    0.0000 C   0  0
  9  5  1  0
 19 20  1  0
 10 11  2  0
 20 21  2  0
 21 16  1  0
  4  6  1  0
 21 22  1  0
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 19 23  1  0
  1  2  2  0
 23 24  1  0
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 11 12  1  0
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  3  4  2  0
 33 34  2  0
 15 16  1  0
 34 35  1  0
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 35 36  2  0
 36 31  1  0
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 27 37  1  0
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 37 38  1  0
 17 18  1  0
 37 39  1  0
  8  9  2  0
 37 40  1  0
 18 19  2  0
 14 41  1  0
M  END

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDC00110>
6.82390874094432

$$$$

          08180812492D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -4.5665   -0.3070    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5678   -1.1346    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8548   -1.5476    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8568    0.1057    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1387   -0.3030    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1376   -1.1305    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4217   -1.5414    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7063   -1.1262    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7114   -0.2956    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4279    0.1116    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2814    0.1048    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2828   -1.5461    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.9967   -1.1325    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9955   -0.3082    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4325    0.9366    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.2979    1.3566    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.1267    2.1877    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4093    2.6005    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4053    3.4255    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3112    3.8345    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1178    3.8414    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8342    3.4324    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8347    2.6026    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5502    2.1936    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2637    2.6096    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2571    3.4389    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5409    3.8441    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
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  5  4  2  0     0  0
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 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  2  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 10 15  1  0     0  0
 31 32  2  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00110>
6.18708664335714

$$$$

  Mrv0541 04051115152D          

 35 39  0  0  0  0            999 V2000
    0.4677   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677   -1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -1.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -2.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -3.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1047   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5336   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 26 27  1  0  0  0  0
 26 35  2  0  0  0  0
 12 17  2  0  0  0  0
 10 26  1  0  0  0  0
  7  8  1  0  0  0  0
 29 30  1  0  0  0  0
 10  4  2  0  0  0  0
  7  3  2  0  0  0  0
 14 21  2  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
  5  6  2  0  0  0  0
 12 13  1  0  0  0  0
 12 11  1  0  0  0  0
  1  2  2  0  0  0  0
 13 18  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
 20 24  1  0  0  0  0
 19 20  2  0  0  0  0
 18 19  1  0  0  0  0
 25 24  1  0  0  0  0
 19 22  1  0  0  0  0
 23 22  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
10.5228787452803

><pIC50 value against TTDC00110>
6.34678748622466

$$$$

          08180812472D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   -1.9514   -5.4541    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9526   -6.2815    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2378   -6.6944    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2396   -5.0414    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5242   -5.4505    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5239   -6.2769    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2622   -6.5321    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7478   -5.8633    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2617   -5.1949    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.2420   -4.2164    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5288   -3.8017    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1848   -4.2145    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8975   -3.8006    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.2525   -2.5735    0.0000 F   0  0  0  0  0  0           0  0  0
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    3.0371   -2.5529    0.0000 N   0  0  0  0  0  0           0  0  0
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    3.7569   -3.7873    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.1841   -3.7844    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8995   -4.1937    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6132   -3.7781    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6070   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8910   -2.5433    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5728   -5.8630    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9856   -6.5773    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9850   -5.1484    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6536   -7.3299    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2669   -7.8817    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9813   -7.4689    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8093   -6.6621    0.0000 O   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 14 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  4 10  1  0     0  0
 20 22  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 22 24  2  0     0  0
 23 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  1  2  2  0     0  0
  8 31  1  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
  5  4  2  0     0  0
 31 33  2  0     0  0
 32 34  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
 34 35  1  0     0  0
 35 36  2  0     0  0
 36 37  1  0     0  0
 37 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.89619627904404

><pIC50 value against TTDC00110>
6.88605664769316

$$$$

  SciTegic01161211242D

 39 43  0  0  0  0            999 V2000
   -3.4406   -3.1359    0.0000 C   0  0
   -3.6922   -2.3533    0.0000 N   0  0
   -4.5172   -2.3503    0.0000 C   0  0
   -4.7751   -3.1340    0.0000 N   0  0
   -4.1094   -3.6213    0.0000 C   0  0
   -5.5606   -3.3861    0.0000 C   0  0
   -6.1717   -2.8318    0.0000 C   0  0
    0.0861   -0.2333    0.0000 C   0  0
    0.0849   -1.0607    0.0000 C   0  0
    0.7997   -1.4735    0.0000 C   0  0
    1.5162   -1.0602    0.0000 C   0  0
    1.5133   -0.2297    0.0000 C   0  0
    0.7979    0.1795    0.0000 C   0  0
   -0.6285    0.1790    0.0000 F   0  0
    2.2262    0.1855    0.0000 N   0  0
    2.9422   -0.2243    0.0000 C   0  0
    3.6552    0.1909    0.0000 C   0  0
    2.9454   -1.0493    0.0000 O   0  0
    4.3712   -0.2189    0.0000 C   0  0
    5.0841    0.1963    0.0000 N   0  0
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    5.8001   -0.2135    0.0000 C   0  0
    5.8003   -1.0386    0.0000 C   0  0
    6.5155   -1.4483    0.0000 C   0  0
    7.2294   -1.0331    0.0000 C   0  0
    7.2236   -0.2038    0.0000 C   0  0
    6.5079    0.2022    0.0000 C   0  0
   -0.6299   -1.4726    0.0000 O   0  0
   -0.6305   -2.2976    0.0000 C   0  0
   -0.6318   -3.9461    0.0000 N   0  0
    0.0854   -3.5297    0.0000 C   0  0
    0.0829   -2.7069    0.0000 C   0  0
   -2.1263   -3.7887    0.0000 C   0  0
   -1.3464   -3.5322    0.0000 C   0  0
   -1.3506   -2.7106    0.0000 C   0  0
   -2.1339   -2.4620    0.0000 S   0  0
   -2.6111   -3.1308    0.0000 C   0  0
    6.5017    1.0272    0.0000 O   0  0
    7.2130    1.4450    0.0000 C   0  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 19 21  2  0
 10 11  2  0
 20 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  4  6  1  0
 24 25  2  0
 12 13  2  0
 25 26  1  0
 13  8  1  0
 26 27  2  0
 27 22  1  0
  2  3  2  0
  9 28  1  0
  8 14  1  0
 28 29  1  0
 29 35  2  0
  6  7  1  0
 34 30  2  0
 12 15  1  0
 30 31  1  0
  3  4  1  0
 31 32  2  0
 32 29  1  0
 34 35  1  0
 15 16  1  0
  4  5  1  0
 16 17  1  0
  8  9  2  0
 16 18  2  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 33  2  0
  5  1  2  0
 27 38  1  0
 17 19  1  0
 38 39  1  0
 37  1  1  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDC00110>
7.60205999132796

$$$$

  SciTegic01161211262D

 30 33  0  0  0  0            999 V2000
   -1.2764   -0.4375    0.0000 C   0  0
   -1.2776   -1.2648    0.0000 C   0  0
   -0.5628   -1.6777    0.0000 C   0  0
    0.1537   -1.2644    0.0000 C   0  0
    0.1508   -0.4338    0.0000 C   0  0
   -0.5646   -0.0247    0.0000 C   0  0
   -1.9910   -0.0251    0.0000 F   0  0
    0.8637   -0.0186    0.0000 N   0  0
    1.5797   -0.4284    0.0000 C   0  0
    2.2927   -0.0133    0.0000 C   0  0
    1.5829   -1.2534    0.0000 O   0  0
    3.0087   -0.4231    0.0000 C   0  0
    3.7216   -0.0079    0.0000 N   0  0
    3.0118   -1.2481    0.0000 O   0  0
    4.4376   -0.4177    0.0000 C   0  0
    4.4378   -1.2428    0.0000 C   0  0
    5.1530   -1.6525    0.0000 C   0  0
    5.8669   -1.2372    0.0000 C   0  0
    5.8611   -0.4080    0.0000 C   0  0
    5.1454   -0.0020    0.0000 C   0  0
   -1.9924   -1.6768    0.0000 O   0  0
   -1.9930   -2.5018    0.0000 C   0  0
   -1.9943   -4.1503    0.0000 N   0  0
   -1.2771   -3.7339    0.0000 C   0  0
   -1.2796   -2.9110    0.0000 C   0  0
   -3.4888   -3.9929    0.0000 C   0  0
   -2.7089   -3.7364    0.0000 C   0  0
   -2.7131   -2.9148    0.0000 C   0  0
   -3.4964   -2.6662    0.0000 S   0  0
   -3.9736   -3.3350    0.0000 C   0  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  5  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
  2 21  1  0
  2  3  1  0
 21 22  1  0
 22 28  2  0
  9 11  2  0
 27 23  2  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  2  0
 25 22  1  0
 27 28  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  1  7  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
M  END

><pIC50 value against TTDS00008>
6.69897000433602

><pIC50 value against TTDC00110>
6.56863623584101

$$$$

  SciTegic01161211242D

 40 45  0  0  0  0            999 V2000
    7.9049  -23.8438    0.0000 C   0  0
    7.6477  -23.0631    0.0000 N   0  0
    6.8227  -23.0660    0.0000 C   0  0
    6.5705  -23.8515    0.0000 N   0  0
    7.2396  -24.3340    0.0000 C   0  0
    5.7868  -24.1093    0.0000 C   0  0
    5.1717  -23.5594    0.0000 C   0  0
   14.5833  -19.8000    0.0000 C   0  0
   15.0000  -20.5167    0.0000 C   0  0
   15.4123  -19.7975    0.0000 C   0  0
   11.4319  -20.9416    0.0000 C   0  0
   11.4307  -21.7690    0.0000 C   0  0
   12.1456  -22.1819    0.0000 C   0  0
   12.8620  -21.7685    0.0000 C   0  0
   12.8591  -20.9380    0.0000 C   0  0
   12.1438  -20.5289    0.0000 C   0  0
   10.7173  -20.5293    0.0000 F   0  0
   13.5721  -20.5228    0.0000 N   0  0
   10.7160  -22.1809    0.0000 O   0  0
   10.7153  -23.0059    0.0000 C   0  0
   10.7141  -24.6544    0.0000 N   0  0
   11.4312  -24.2381    0.0000 C   0  0
   11.4287  -23.4152    0.0000 C   0  0
    9.2196  -24.4971    0.0000 C   0  0
    9.9994  -24.2405    0.0000 C   0  0
    9.9953  -23.4190    0.0000 C   0  0
    9.2120  -23.1704    0.0000 S   0  0
    8.7347  -23.8391    0.0000 C   0  0
   14.2881  -20.9326    0.0000 C   0  0
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   15.7170  -20.9272    0.0000 C   0  0
   16.4299  -20.5120    0.0000 N   0  0
   15.7201  -21.7522    0.0000 O   0  0
   17.1459  -20.9219    0.0000 C   0  0
   17.1462  -21.7469    0.0000 C   0  0
   17.8613  -22.1566    0.0000 C   0  0
   18.5752  -21.7414    0.0000 C   0  0
   18.5695  -20.9121    0.0000 C   0  0
   17.8537  -20.5062    0.0000 C   0  0
   17.8475  -19.6812    0.0000 F   0  0
 19 20  1  0
 20 26  2  0
  5  1  2  0
 25 21  2  0
  1  2  1  0
 21 22  1  0
 22 23  2  0
 23 20  1  0
 25 26  1  0
 11 12  2  0
  4  6  1  0
 12 13  1  0
  2  3  2  0
 13 14  2  0
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 26 27  1  0
 27 28  1  0
 28 24  2  0
  6  7  1  0
 18 29  1  0
 29  9  1  0
 14 15  1  0
 29 30  2  0
  9  8  1  0
  9 31  1  0
 15 16  2  0
 31 32  1  0
 16 11  1  0
 31 33  2  0
 10  9  1  0
 32 34  1  0
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 36 37  2  0
  3  4  1  0
 37 38  1  0
 12 19  1  0
 38 39  2  0
 39 34  1  0
  4  5  1  0
 39 40  1  0
 28  1  1  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDC00110>
7.42021640338319

$$$$

  SciTegic01161211242D

 37 41  0  0  0  0            999 V2000
   -2.2737  -12.5350    0.0000 C   0  0
   -3.0603  -12.7837    0.0000 C   0  0
   -3.7218  -12.2958    0.0000 N   0  0
   -4.3930  -12.7754    0.0000 C   0  0
   -4.1444  -13.5621    0.0000 N   0  0
   -3.3193  -13.5685    0.0000 C   0  0
   -4.7304  -14.1428    0.0000 C   0  0
   -5.5263  -13.9257    0.0000 C   0  0
    0.4236   -9.6375    0.0000 C   0  0
    0.4224  -10.4648    0.0000 C   0  0
    1.1372  -10.8777    0.0000 C   0  0
    1.8537  -10.4644    0.0000 C   0  0
    1.8508   -9.6338    0.0000 C   0  0
    1.1354   -9.2247    0.0000 C   0  0
   -0.2910   -9.2251    0.0000 F   0  0
    2.5637   -9.2186    0.0000 N   0  0
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    3.2829  -10.4534    0.0000 O   0  0
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    6.1376   -9.6177    0.0000 C   0  0
   -0.2924  -10.8768    0.0000 O   0  0
   -0.2930  -11.7018    0.0000 C   0  0
   -0.2943  -13.3503    0.0000 N   0  0
    0.4229  -12.9339    0.0000 C   0  0
    0.4204  -12.1110    0.0000 C   0  0
   -1.7888  -13.1929    0.0000 C   0  0
   -1.0089  -12.9364    0.0000 C   0  0
   -1.0131  -12.1148    0.0000 C   0  0
   -1.7964  -11.8662    0.0000 S   0  0
    6.1386  -10.4425    0.0000 C   0  0
    6.8505  -10.8523    0.0000 C   0  0
    7.5659  -10.4406    0.0000 C   0  0
    7.5648   -9.6146    0.0000 C   0  0
    6.8483   -9.2003    0.0000 C   0  0
  4  5  1  0
 17 19  2  0
  9 10  2  0
 18 20  1  0
  5  6  1  0
 20 21  1  0
 10 11  1  0
 20 22  2  0
  6  2  2  0
 21 23  1  0
 11 12  2  0
 10 24  1  0
 24 25  1  0
 25 31  2  0
 12 13  1  0
 30 26  2  0
  1  2  1  0
 26 27  1  0
 13 14  2  0
 27 28  2  0
 28 25  1  0
 30 31  1  0
 14  9  1  0
  5  7  1  0
  9 15  1  0
  2  3  1  0
 29 30  1  0
 31 32  1  0
 32  1  1  0
  1 29  2  0
 23 33  1  0
 13 16  1  0
  7  8  1  0
 16 17  1  0
  3  4  2  0
 17 18  1  0
 23 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00110>
7.2839966563652

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDS00008>
8.53760200210104

><pIC50 value against TTDC00110>
5.69897000433602

$$$$

  SciTegic01161211243D

 40 45  0  0  0  0            999 V2000
   12.6914  -10.1985    0.0000 N   0  0
   13.4078   -9.7852    0.0000 C   0  0
   13.4050   -8.9547    0.0000 C   0  0
   12.6896   -8.5455    0.0000 C   0  0
   11.9766   -9.7857    0.0000 C   0  0
   11.9732   -8.9568    0.0000 C   0  0
   11.1838   -8.7038    0.0000 S   0  0
   10.6993   -9.3764    0.0000 C   0  0
   11.1893  -10.0449    0.0000 C   0  0
   12.6889   -7.7205    0.0000 O   0  0
   13.4031   -7.3074    0.0000 C   0  0
   14.1151   -7.7197    0.0000 C   0  0
   14.8288   -7.3073    0.0000 C   0  0
   14.8285   -6.4814    0.0000 C   0  0
   14.1087   -6.0697    0.0000 C   0  0
   13.3980   -6.4845    0.0000 C   0  0
   12.6813   -6.0758    0.0000 F   0  0
   15.5421   -6.0674    0.0000 N   0  0
   16.2575   -6.4784    0.0000 C   0  0
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   16.2592   -7.3034    0.0000 O   0  0
   17.7241   -6.4005    0.0000 C   0  0
   18.2749   -5.7862    0.0000 N   0  0
   17.8608   -5.0726    0.0000 C   0  0
   17.0543   -5.2460    0.0000 C   0  0
   19.0955   -5.8707    0.0000 C   0  0
   19.4309   -6.6258    0.0000 C   0  0
   20.2508   -6.7105    0.0000 C   0  0
   20.7352   -6.0416    0.0000 C   0  0
   20.3938   -5.2858    0.0000 C   0  0
   19.5750   -5.2047    0.0000 C   0  0
   17.8962   -7.2074    0.0000 O   0  0
    9.8743   -9.3798    0.0000 C   0  0
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    8.6082   -9.8011    0.0000 N   0  0
    9.3938  -10.0527    0.0000 C   0  0
    7.9428  -10.2888    0.0000 C   0  0
    7.1877   -9.9564    0.0000 C   0  0
   18.9463   -7.2934    0.0000 F   0  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
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 10 11  1  0
  1  2  2  0
 22 23  1  0
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 25 20  1  0
 11 12  2  0
 23 26  1  0
  5  1  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 14 15  1  0
 22 32  2  0
  3  4  2  0
  8 33  1  0
 33 34  1  0
 15 16  2  0
 16 11  1  0
  6  7  1  0
 16 17  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 33  2  0
  7  8  1  0
 36 38  1  0
 14 18  1  0
 38 39  1  0
  8  9  2  0
 27 40  1  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDC00110>
7.67778070526608

$$$$

          05080814032D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    0.0622   -8.5970    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7793   -8.1834    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7764   -7.3521    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0604   -6.9427    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6531   -8.1838    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6519   -7.3588    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4361   -7.1027    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9221   -7.7694    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4381   -8.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0566   -6.1170    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7698   -5.7009    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4845   -6.1153    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4719   -4.4640    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7622   -4.8818    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1938   -4.8734    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1966   -5.6957    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9796   -5.9472    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4607   -5.2803    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9751   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2276   -3.8305    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.3904   -4.0956    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6435   -3.3088    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0841   -2.6957    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2798   -2.8729    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9446   -4.7076    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.6900   -6.3171    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4974   -6.1442    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7531   -5.3601    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5564   -5.1860    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1133   -5.7962    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.8610   -6.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0517   -6.7603    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9129   -5.6202    0.0000 N   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
 23 27  1  0     0  0
  5  1  1  0     0  0
  7 28  1  0     0  0
 15 13  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  3  4  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.31875876262441

><pIC50 value against TTDC00110>
5.4089353929735

$$$$

  SciTegic01161211262D

 38 43  0  0  0  0            999 V2000
   -0.9919   -1.2444    0.0000 N   0  0
   -0.2755   -0.8310    0.0000 C   0  0
   -0.2784   -0.0005    0.0000 C   0  0
   -0.9937    0.4086    0.0000 C   0  0
   -1.7068   -0.8315    0.0000 C   0  0
   -1.7055   -0.0026    0.0000 C   0  0
   -2.4935    0.2548    0.0000 S   0  0
   -2.9818   -0.4151    0.0000 C   0  0
   -2.4955   -1.0864    0.0000 C   0  0
   -3.8060   -0.4099    0.0000 C   0  0
   -4.2900    0.2583    0.0000 N   0  0
   -5.0749    0.0045    0.0000 C   0  0
   -5.0761   -0.8206    0.0000 N   0  0
   -4.2919   -1.0766    0.0000 C   0  0
   -0.9956    1.2336    0.0000 O   0  0
   -0.2820    1.6477    0.0000 C   0  0
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 17 18  1  0
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 14 10  2  0
  8 10  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 28 32  2  0
  4 15  1  0
  3  4  2  0
 33 34  2  0
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  6  7  1  0
 35 36  2  0
 16 17  2  0
 36 37  1  0
  7  8  1  0
 37 38  2  0
 38 33  1  0
 29 33  1  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDC00110>
7.69897000433602

$$$$

  CDK    9/16/09,9:47

 40 44  0  0  0  0  0  0  0  0999 V2000
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 18 19  2  0  0  0  0 
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 19 20  1  0  0  0  0 
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 17 21  1  0  0  0  0 
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 21 22  1  0  0  0  0 
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 38 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.48280410205003

><pIC50 value against TTDC00110>
8.09691001300806

$$$$

  SciTegic01161211252D

 39 43  0  0  0  0            999 V2000
   -1.4669   -7.3319    0.0000 N   0  0
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 16 17  2  0
 36 37  1  0
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 36 38  1  0
 17 18  1  0
 36 39  1  0
M  END

><pIC50 value against TTDS00008>
6.67778070526608

><pIC50 value against TTDC00110>
6.15490195998574

$$$$

  Mrv0541 04051115152D          

 34 38  0  0  0  0            999 V2000
   -2.2043   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22  8  2  0  0  0  0
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M  END

><pIC50 value against TTDS00008>
8.36957212497498

><pIC50 value against TTDC00110>
8.74472749489669

$$$$

  SciTegic01161211242D

 38 42  0  0  0  0            999 V2000
   -3.2825  -22.1981    0.0000 C   0  0
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 23 19  2  0
  1  2  1  0
 19 20  1  0
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 27  8  1  0
 14  9  1  0
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 18 24  2  0
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M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDC00110>
7.50863830616573

$$$$

  SciTegic08241115302D

 32 37  0  0  0  0            999 V2000
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 19 20  1  0
  4  7  1  0
 20 21  2  0
 21 16  1  0
  9 10  1  0
 19 22  1  0
  6  1  1  0
 22 23  3  0
 12 24  1  0
 10 11  2  0
 11  6  1  0
  2  1  1  0
 10 12  1  0
 13 14  2  0
 12 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  4  5  2  0
 26 29  1  0
 29 30  1  0
  1  3  1  0
 14 15  1  0
 30 31  1  0
 31 32  1  0
 32 29  1  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDC00110>
5.14266750356873

$$$$

          08180812492D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
   17.0803  -27.5409    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0791  -28.3684    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7920  -28.7814    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7900  -27.1281    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5082  -27.5369    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5093  -28.3643    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2251  -28.7752    0.0000 N   0  0  0  0  0  0           0  0  0
   19.9405  -28.3600    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9354  -27.5295    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2190  -27.1223    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3655  -27.1290    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3640  -28.7799    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6501  -28.3665    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6514  -27.5421    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2142  -26.2973    0.0000 O   0  0  0  0  0  0           0  0  0
   19.9264  -25.8807    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6386  -26.2928    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6243  -24.6429    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9156  -25.0610    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3461  -25.0511    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3489  -25.8772    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0618  -26.2855    0.0000 O   0  0  0  0  0  0           0  0  0
   22.7763  -25.8722    0.0000 C   0  0  0  0  0  0           0  0  0
   22.7736  -25.0463    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0561  -24.6333    0.0000 N   0  0  3  0  0  0           0  0  0
   22.0521  -23.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3357  -23.3994    0.0000 O   0  0  0  0  0  0           0  0  0
   22.7646  -23.3924    0.0000 N   0  0  0  0  0  0           0  0  0
   23.4810  -23.8015    0.0000 C   0  0  1  0  0  0           0  0  0
   24.1936  -23.3855    0.0000 C   0  0  0  0  0  0           0  0  0
   24.9069  -23.7991    0.0000 C   0  0  0  0  0  0           0  0  0
   25.6188  -23.3839    0.0000 C   0  0  0  0  0  0           0  0  0
   25.6153  -22.5580    0.0000 C   0  0  0  0  0  0           0  0  0
   24.8938  -22.1491    0.0000 C   0  0  0  0  0  0           0  0  0
   24.1849  -22.5668    0.0000 C   0  0  0  0  0  0           0  0  0
   23.4851  -24.6265    0.0000 C   0  0  0  0  0  0           0  0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 10 15  1  0     0  0
 31 32  1  0     0  0
  1  2  2  0     0  0
 32 33  2  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
  7  8  2  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  2  0     0  0
 29 36  1  1     0  0
M  END

><pIC50 value against TTDS00008>
7.4

><pIC50 value against TTDC00110>
6.67778070526608

$$$$

  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 TTDC00110>
6.85387196432176

$$$$

  CDK    6/4/10,11:42

 37 41  0  0  0  0  0  0  0  0999 V2000
   13.9206   -4.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370   -3.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6341   -2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9188   -2.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2057   -3.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2070   -2.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4190   -2.7369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9307   -3.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4170   -4.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1057   -3.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6226   -2.7334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8376   -2.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6206   -4.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683   -4.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9169   -1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6305   -1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3464   -1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6290   -0.0956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9189   -1.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3449   -0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3460   -1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0610   -1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7750   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7695   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0538   -0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6261    0.7294    0.0000 C   0  0  0  0  0  0  0  0  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 
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 19 20  2  0  0  0  0 
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 20 21  1  0  0  0  0 
  8 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 20 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 24 25  1  0  0  0  0 
  5  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 27  2  0  0  0  0 
 11 12  2  0  0  0  0 
 26 28  1  0  0  0  0 
 12 13  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  2  0  0  0  0 
 14 10  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 13 15  1  0  0  0  0 
 32 33  1  0  0  0  0 
  3  4  2  0  0  0  0 
 33 34  2  0  0  0  0 
  4 16  1  0  0  0  0 
 34 35  1  0  0  0  0 
  6  7  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
 16 17  1  0  0  0  0 
 29 37  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00110>
7.39794000867204

$$$$

  Mrv0541 04051115152D          

 35 39  0  0  0  0            999 V2000
   -3.8051   -2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END

><pIC50 value against TTDS00008>
9.30102999566398

><pIC50 value against TTDC00110>
6.52287874528034

$$$$

          08180812472D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -7.4656  -12.8588    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.2911  -12.8870    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.5611  -10.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.5599  -10.8357    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.8497  -11.2485    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.1328  -10.8352    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.1300  -10.0047    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.8479   -9.5955    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.2715   -9.5960    0.0000 F   0  0  0  0  0  0           0  0  0
   -7.4179   -9.5895    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.7006   -9.9993    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9865   -9.5841    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.2705   -9.9939    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5576   -9.5787    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2674  -10.8189    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8416   -9.9885    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8413  -10.8136    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1262  -11.2233    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4123  -10.8081    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4180   -9.9788    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1338   -9.5728    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.2784  -11.2476    0.0000 O   0  0  0  0  0  0           0  0  0
  -10.2778  -12.0726    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.9900  -12.4866    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.9890  -13.3108    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.2786  -13.7247    0.0000 N   0  0  0  0  0  0           0  0  0
   -9.5600  -12.4855    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.5504  -13.3129    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.7645  -13.5618    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.7780  -12.2231    0.0000 S   0  0  0  0  0  0           0  0  0
   -6.6958  -10.8088    0.0000 S   0  0  0  0  0  0           0  0  0
   -7.0261  -13.5602    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2082  -13.5324    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8115  -12.8037    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2557  -12.1015    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.0751  -12.1328    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  1  2  1  0     0  0
 18 19  2  0     0  0
  7 10  1  0     0  0
 19 20  1  0     0  0
  5  6  2  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 10 11  1  0     0  0
  4 22  1  0     0  0
  3  4  2  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
 23 24  2  0     0  0
 11 31  2  0     0  0
 24 25  1  0     0  0
  6  7  1  0     0  0
 25 26  2  0     0  0
 26 28  1  0     0  0
 27 23  1  0     0  0
 27 28  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
  7  8  2  0     0  0
 28 29  1  0     0  0
 29  2  2  0     0  0
  2 30  1  0     0  0
 30 27  1  0     0  0
 13 15  2  0     0  0
  8  3  1  0     0  0
  1 32  2  0     0  0
 14 16  1  0     0  0
 32 33  1  0     0  0
  4  5  1  0     0  0
 33 34  2  0     0  0
 16 17  2  0     0  0
 34 35  1  0     0  0
  3  9  1  0     0  0
 35 36  2  0     0  0
 36  1  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.94692155651658

><pIC50 value against TTDC00110>
7.2839966563652

$$$$

  CDK    9/16/09,9:51

 46 51  0  0  0  0  0  0  0  0999 V2000
   11.9806   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9794   -1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6924   -2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6904   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4087   -1.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4098   -1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1257   -2.3713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8411   -1.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8361   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1196   -0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1148    0.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8271    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5394    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2512    0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2470    1.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5251    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8163    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5413   -0.7137    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9586    1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6718    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3830    1.7763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3777    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6553    3.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9470    2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6747    0.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0887    3.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8068    2.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8109    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5280    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2401    1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2306    2.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5129    3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2657   -0.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2642   -2.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5502   -1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1002    1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9586    1.3973    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8351   -2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1212   -1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4060   -2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958   -1.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828   -2.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9773   -3.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6912   -3.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104   -3.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 19  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
  1 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2 35  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  1  0  0  0  0 
 17 12  1  0  0  0  0 
 21 37  1  0  0  0  0 
  5  4  2  0  0  0  0 
 30 38  1  0  0  0  0 
 13 18  1  0  0  0  0 
 36 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 39 40  1  0  0  0  0 
 15 19  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 41 46  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.85698519974591

><pIC50 value against TTDC00110>
8.30980391997149

$$$$

  SciTegic01161211242D

 41 45  0  0  0  0            999 V2000
   11.9694   -0.0416    0.0000 C   0  0
   11.9682   -0.8690    0.0000 C   0  0
   12.6831   -1.2819    0.0000 C   0  0
   13.3995   -0.8685    0.0000 C   0  0
   13.3966   -0.0380    0.0000 C   0  0
   12.6813    0.3711    0.0000 C   0  0
   11.2548    0.3707    0.0000 F   0  0
   14.1096    0.3772    0.0000 N   0  0
   14.8256   -0.0326    0.0000 C   0  0
   15.5385    0.3826    0.0000 C   0  0
   14.8287   -0.8576    0.0000 O   0  0
   16.2545   -0.0272    0.0000 C   0  0
   16.9674    0.3880    0.0000 N   0  0
   16.2576   -0.8522    0.0000 O   0  0
   17.6834   -0.0218    0.0000 C   0  0
   17.6837   -0.8469    0.0000 C   0  0
   18.3988   -1.2566    0.0000 C   0  0
   19.1127   -0.8414    0.0000 C   0  0
   19.1070   -0.0121    0.0000 C   0  0
   18.3912    0.3938    0.0000 C   0  0
   11.2535   -1.2809    0.0000 O   0  0
   11.2528   -2.1059    0.0000 C   0  0
   11.2516   -3.7544    0.0000 N   0  0
   11.9687   -3.3381    0.0000 C   0  0
   11.9662   -2.5152    0.0000 C   0  0
    9.7571   -3.5971    0.0000 C   0  0
   10.5369   -3.3405    0.0000 C   0  0
   10.5328   -2.5190    0.0000 C   0  0
    9.7495   -2.2704    0.0000 S   0  0
    9.2722   -2.9391    0.0000 C   0  0
    8.4472   -2.9454    0.0000 C   0  0
    8.0293   -2.2341    0.0000 O   0  0
    8.0402   -3.6630    0.0000 C   0  0
    7.2234   -3.7557    0.0000 N   0  0
    7.0581   -4.5640    0.0000 C   0  0
    7.7757   -4.9711    0.0000 N   0  0
    8.3845   -4.4143    0.0000 C   0  0
    7.7852   -5.7961    0.0000 C   0  0
    7.0755   -6.2168    0.0000 C   0  0
    7.0850   -7.0417    0.0000 O   0  0
    6.3563   -5.8125    0.0000 O   0  0
 20 15  1  0
  9 10  1  0
  2 21  1  0
  2  3  1  0
 21 22  1  0
 22 28  2  0
  9 11  2  0
 27 23  2  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  2  0
 25 22  1  0
 27 28  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  1  7  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
 13 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 31 33  1  0
 33 34  1  0
  5  8  1  0
 16 17  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 33  2  0
 17 18  2  0
  8  9  1  0
 36 38  1  0
 18 19  1  0
 38 39  1  0
  4  5  1  0
 39 40  1  0
 19 20  2  0
 39 41  2  0
M  END

><pIC50 value against TTDS00008>
7.72124639904717

><pIC50 value against TTDC00110>
7.44369749923271

$$$$

          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 TTDC00110>
6.98716277529483

$$$$

  SciTegic01161211263D

 45 51  0  0  0  0            999 V2000
   14.9872   -8.8444    0.0000 N   0  0
   15.7037   -8.4310    0.0000 C   0  0
   15.7008   -7.6005    0.0000 C   0  0
   14.9854   -7.1914    0.0000 C   0  0
   14.2724   -8.4315    0.0000 C   0  0
   14.2690   -7.6026    0.0000 C   0  0
   13.4797   -7.3496    0.0000 S   0  0
   12.9951   -8.0222    0.0000 C   0  0
   13.4851   -8.6908    0.0000 C   0  0
   14.9847   -6.3664    0.0000 O   0  0
   15.6989   -5.9533    0.0000 C   0  0
   16.4110   -6.3655    0.0000 C   0  0
   17.1246   -5.9532    0.0000 C   0  0
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   16.4045   -4.7155    0.0000 C   0  0
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   14.9772   -4.7216    0.0000 F   0  0
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   19.2669   -4.7102    0.0000 N   0  0
   18.5551   -5.9492    0.0000 O   0  0
   20.0200   -5.0463    0.0000 C   0  0
   20.5707   -4.4321    0.0000 N   0  0
   20.1566   -3.7184    0.0000 C   0  0
   19.3501   -3.8918    0.0000 C   0  0
   21.3914   -4.5165    0.0000 C   0  0
   21.7268   -5.2716    0.0000 C   0  0
   22.5466   -5.3564    0.0000 C   0  0
   23.0310   -4.6874    0.0000 C   0  0
   22.6897   -3.9317    0.0000 C   0  0
   21.8708   -3.8506    0.0000 C   0  0
   20.1920   -5.8532    0.0000 O   0  0
   12.1701   -8.0256    0.0000 C   0  0
   11.7595   -7.3098    0.0000 C   0  0
   10.5247   -8.0255    0.0000 C   0  0
   10.9389   -8.7401    0.0000 C   0  0
   10.9381   -7.3112    0.0000 C   0  0
   11.7665   -8.7404    0.0000 C   0  0
    9.6997   -8.0258    0.0000 C   0  0
    9.2874   -8.7404    0.0000 N   0  0
    8.4647   -8.7342    0.0000 C   0  0
    8.0525   -9.4447    0.0000 C   0  0
    8.4617  -10.1614    0.0000 N   0  0
    9.2877  -10.1632    0.0000 C   0  0
    9.7044   -9.4481    0.0000 C   0  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
 10 11  1  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 11 12  2  0
 23 26  1  0
  5  1  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 14 15  1  0
 22 32  2  0
  3  4  2  0
  8 33  1  0
 33 34  2  0
 15 16  2  0
 35 36  1  0
 16 11  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 33 38  1  0
 34 37  1  0
 37 35  2  0
 36 38  2  0
 14 18  1  0
 35 39  1  0
  8  9  2  0
 39 40  1  0
 40 41  1  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 19 21  2  0
 40 45  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDC00110>
7.65757731917779

$$$$

  SciTegic01161211252D

 37 42  0  0  0  0            999 V2000
   -1.6211  -25.4652    0.0000 N   0  0
   -0.9047  -25.0519    0.0000 C   0  0
   -0.9075  -24.2213    0.0000 C   0  0
   -1.6229  -23.8122    0.0000 C   0  0
   -2.3359  -25.0523    0.0000 C   0  0
   -2.3347  -24.2234    0.0000 C   0  0
   -3.1227  -23.9661    0.0000 S   0  0
   -3.6109  -24.6360    0.0000 C   0  0
   -3.1247  -25.3072    0.0000 C   0  0
   -4.4351  -24.6307    0.0000 C   0  0
   -4.9191  -23.9626    0.0000 N   0  0
   -5.7041  -24.2164    0.0000 C   0  0
   -5.7053  -25.0414    0.0000 N   0  0
   -4.9210  -25.2974    0.0000 C   0  0
   -1.6247  -22.9872    0.0000 O   0  0
   -0.9112  -22.5731    0.0000 C   0  0
   -0.1989  -22.9870    0.0000 C   0  0
    0.5142  -22.5736    0.0000 C   0  0
    0.5128  -21.7478    0.0000 C   0  0
   -0.2076  -21.3370    0.0000 C   0  0
   -0.9177  -21.7527    0.0000 C   0  0
   -1.6351  -21.3453    0.0000 F   0  0
   -6.3766  -25.5254    0.0000 C   0  0
    1.2258  -21.3327    0.0000 N   0  0
    1.9418  -21.7427    0.0000 C   0  0
    2.6550  -21.3276    0.0000 C   0  0
    1.9447  -22.5677    0.0000 O   0  0
    3.4342  -21.5970    0.0000 C   0  0
    3.9302  -20.9381    0.0000 N   0  0
    3.4566  -20.2625    0.0000 N   0  0
    2.6679  -20.5041    0.0000 C   0  0
    4.7535  -20.9519    0.0000 C   0  0
    5.1532  -21.6749    0.0000 C   0  0
    5.9773  -21.6893    0.0000 C   0  0
    6.4027  -20.9814    0.0000 C   0  0
    5.9980  -20.2576    0.0000 C   0  0
    5.1752  -20.2467    0.0000 C   0  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 10 11  1  0
 20 21  2  0
 21 16  1  0
  4  6  1  0
 21 22  1  0
  5  6  2  0
 13 23  1  0
  1  2  2  0
 19 24  1  0
  5  1  1  0
 24 25  1  0
  2  3  1  0
 25 26  1  0
 11 12  2  0
 25 27  2  0
 26 28  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  8 10  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
  4 15  1  0
 32 33  2  0
  3  4  2  0
 33 34  1  0
 15 16  1  0
 34 35  2  0
  6  7  1  0
 35 36  1  0
 16 17  2  0
 36 37  2  0
 37 32  1  0
 29 32  1  0
M  END

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDC00110>
7.09691001300806

$$$$

  SciTegic01161211233D

 38 43  0  0  0  0            999 V2000
    0.0914  -20.8902    0.0000 N   0  0
    0.8078  -20.4769    0.0000 C   0  0
    0.8050  -19.6463    0.0000 C   0  0
    0.0896  -19.2372    0.0000 C   0  0
   -0.6234  -20.4773    0.0000 C   0  0
   -0.6268  -19.6484    0.0000 C   0  0
   -1.4162  -19.3955    0.0000 S   0  0
   -1.9007  -20.0681    0.0000 C   0  0
   -1.4107  -20.7366    0.0000 C   0  0
    0.0889  -18.4122    0.0000 O   0  0
    0.8031  -17.9991    0.0000 C   0  0
    1.5151  -18.4114    0.0000 C   0  0
    2.2288  -17.9990    0.0000 C   0  0
    2.2285  -17.1731    0.0000 C   0  0
    1.5087  -16.7614    0.0000 C   0  0
    0.7980  -17.1761    0.0000 C   0  0
    0.0813  -16.7675    0.0000 F   0  0
    2.9421  -16.7591    0.0000 N   0  0
    3.6575  -17.1701    0.0000 C   0  0
    4.3711  -16.7560    0.0000 N   0  0
    3.6592  -17.9951    0.0000 O   0  0
    5.1241  -17.0922    0.0000 C   0  0
    5.6749  -16.4779    0.0000 N   0  0
    5.2608  -15.7643    0.0000 C   0  0
    4.4543  -15.9376    0.0000 C   0  0
    6.4955  -16.5624    0.0000 C   0  0
    6.8309  -17.3174    0.0000 C   0  0
    7.6508  -17.4022    0.0000 C   0  0
    8.1352  -16.7333    0.0000 C   0  0
    7.7938  -15.9775    0.0000 C   0  0
    6.9750  -15.8964    0.0000 C   0  0
    5.2962  -17.8990    0.0000 S   0  0
   -2.7257  -20.0715    0.0000 C   0  0
   -3.2117  -19.4095    0.0000 N   0  0
   -3.9952  -19.6677    0.0000 C   0  0
   -3.9918  -20.4928    0.0000 N   0  0
   -3.2062  -20.7443    0.0000 C   0  0
   -4.6572  -20.9805    0.0000 C   0  0
 14 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
 10 11  1  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 11 12  2  0
 23 26  1  0
  5  1  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 14 15  1  0
 22 32  2  0
  3  4  2  0
  8 33  1  0
 33 34  1  0
 15 16  2  0
 16 11  1  0
  6  7  1  0
 16 17  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 33  2  0
  7  8  1  0
 36 38  1  0
M  END

><pIC50 value against TTDS00008>
5.74472749489669

><pIC50 value against TTDC00110>
5.69897000433602

$$$$

  Symyx   11300911332D 1   1.00000     0.00000     0

 41 46  0     0  0            999 V2000
   14.8460  -23.7860    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5620  -23.3720    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5600  -22.5420    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8440  -22.1340    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1300  -23.3740    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1280  -22.5440    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3380  -22.2920    0.0000 S   0  0  0  0  0  0           0  0  0
   12.8540  -22.9640    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3440  -23.6320    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8440  -21.3080    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5580  -20.8940    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2700  -21.3080    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9820  -20.8940    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9820  -20.0680    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2620  -19.6580    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5520  -20.0720    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8360  -19.6640    0.0000 F   0  0  0  0  0  0           0  0  0
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   18.4120  -20.0660    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1260  -19.6520    0.0000 N   0  0  3  0  0  0           0  0  0
   18.4140  -20.8900    0.0000 O   0  0  0  0  0  0           0  0  0
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   20.4300  -19.3740    0.0000 N   0  0  3  0  0  0           0  0  0
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   21.7300  -18.7920    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0500  -20.7940    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0280  -22.9680    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6180  -22.2520    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3840  -22.9680    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7980  -23.6820    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7960  -22.2520    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6240  -23.6820    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3840  -21.5380    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7960  -20.8240    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5580  -21.5380    0.0000 O   0  0  0  0  0  0           0  0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 19 21  2  0     0  0
 20 22  1  0     0  0
  4 10  1  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  2  0     0  0
 23 26  1  0     0  0
  5  1  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 14 15  1  0     0  0
 22 32  2  0     0  0
  3  4  2  0     0  0
  8 33  1  0     0  0
 33 34  2  0     0  0
 15 16  2  0     0  0
 35 36  1  0     0  0
 16 11  1  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 33 38  1  0     0  0
 34 37  1  0     0  0
 37 35  2  0     0  0
 36 38  2  0     0  0
 14 18  1  0     0  0
 37 39  1  0     0  0
  8  9  2  0     0  0
 39 40  1  0     0  0
 18 19  1  0     0  0
 39 41  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.05551732784983

><pIC50 value against TTDC00110>
6.69897000433602

$$$$

  CDK    9/16/09,9:51

 45 50  0  0  0  0  0  0  0  0999 V2000
   -0.7165   -9.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179  -10.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048  -11.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -9.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -9.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124  -10.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282  -11.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437  -10.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -9.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   -9.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -9.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -8.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329  -11.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468  -10.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -8.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -8.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419   -8.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535   -8.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493   -7.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -7.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -7.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609   -7.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -7.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8298   -7.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5419   -7.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5323   -6.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148   -5.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619  -11.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758  -10.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908  -11.1991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0033  -10.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162  -11.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7216  -12.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079  -12.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887  -12.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2603   -7.4304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -7.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -8.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  5  1  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  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 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 22  2  0  0  0  0 
  2 13  1  0  0  0  0 
 25 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
  7  8  2  0  0  0  0 
 14 35  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
 37 42  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 43  1  0  0  0  0 
 20 21  2  0  0  0  0 
 24 44  1  0  0  0  0 
 21 16  1  0  0  0  0 
 23 45  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.08092190762393

><pIC50 value against TTDC00110>
8.46852108295774

$$$$

  SciTegic01161211242D

 39 43  0  0  0  0            999 V2000
   12.7819  -16.1583    0.0000 C   0  0
   12.7807  -16.9857    0.0000 C   0  0
   13.4956  -17.3985    0.0000 C   0  0
   14.2120  -16.9852    0.0000 C   0  0
   14.2091  -16.1547    0.0000 C   0  0
   13.4938  -15.7455    0.0000 C   0  0
   12.0673  -15.7460    0.0000 F   0  0
   14.9221  -15.7395    0.0000 N   0  0
   15.6381  -16.1493    0.0000 C   0  0
   16.3510  -15.7341    0.0000 C   0  0
   15.6412  -16.9743    0.0000 O   0  0
   17.0670  -16.1439    0.0000 C   0  0
   17.7799  -15.7287    0.0000 N   0  0
   17.0701  -16.9689    0.0000 O   0  0
   18.4959  -16.1385    0.0000 C   0  0
   18.4962  -16.9636    0.0000 C   0  0
   19.2113  -17.3733    0.0000 C   0  0
   19.9252  -16.9581    0.0000 C   0  0
   19.9195  -16.1288    0.0000 C   0  0
   19.2037  -15.7228    0.0000 C   0  0
   12.0660  -17.3976    0.0000 O   0  0
   12.0653  -18.2226    0.0000 C   0  0
   12.0641  -19.8711    0.0000 N   0  0
   12.7812  -19.4547    0.0000 C   0  0
   12.7787  -18.6319    0.0000 C   0  0
   10.5696  -19.7137    0.0000 C   0  0
   11.3494  -19.4572    0.0000 C   0  0
   11.3453  -18.6356    0.0000 C   0  0
   10.5620  -18.3870    0.0000 S   0  0
   10.0847  -19.0558    0.0000 C   0  0
    9.2597  -19.0621    0.0000 C   0  0
    8.8418  -18.3508    0.0000 O   0  0
    8.8527  -19.7797    0.0000 C   0  0
    8.0359  -19.8724    0.0000 N   0  0
    7.8706  -20.6807    0.0000 C   0  0
    8.5882  -21.0877    0.0000 N   0  0
    9.1970  -20.5309    0.0000 C   0  0
    8.6808  -21.9075    0.0000 C   0  0
    8.0171  -22.3976    0.0000 C   0  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
  2 21  1  0
  2  3  1  0
 21 22  1  0
 22 28  2  0
  9 11  2  0
 27 23  2  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  2  0
 25 22  1  0
 27 28  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  1  7  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
 13 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 31 33  1  0
 33 34  1  0
  5  8  1  0
 16 17  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 33  2  0
 17 18  2  0
  8  9  1  0
 36 38  1  0
 18 19  1  0
 38 39  1  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDC00110>
7.72124639904717

$$$$

          08180812472D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -5.8264    2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8276    1.6143    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1128    1.2015    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3963    1.6148    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3992    2.4453    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1146    2.8545    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5423    2.8540    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.6863    2.8605    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9703    2.4507    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2573    2.8659    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9671    1.6257    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.5413    2.4561    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8284    2.8713    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5382    1.6311    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1124    2.4615    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1122    1.6364    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6030    1.2267    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3169    1.6419    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3111    2.4712    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5954    2.8772    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5493    1.2024    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.5486    0.3774    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.2608   -0.0366    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.2598   -0.8608    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5495   -1.2747    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8275   -0.0355    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8204   -0.8629    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0313   -1.1118    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5506   -0.4382    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0428    0.2269    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.7257   -0.4311    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2329   -1.0936    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4505   -0.8319    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4576   -0.0069    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2444    0.2411    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5056    1.0237    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  9 10  1  0     0  0
  2 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
 24 25  2  0     0  0
 25 27  1  0     0  0
 26 22  1  0     0  0
 26 27  2  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 12 14  2  0     0  0
  1  7  1  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
 13 15  1  0     0  0
 29 31  1  0     0  0
 31 32  2  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  5  8  1  0     0  0
 16 17  1  0     0  0
 32 33  1  0     0  0
 33 34  2  0     0  0
 34 35  1  0     0  0
 35 31  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00110>
8.69897000433602

$$$$

  CDK    9/16/09,9:48

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.7783    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9274   -0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6474    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6436    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200    1.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834    2.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    1.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   -1.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3623   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7868   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4966    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7767    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135   -0.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2086    1.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274    0.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
  7 13  1  6  0  0  0 
  3  6  2  0  0  0  0 
  8 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  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 21  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 
  8 23  1  1  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.67778070526608

><pIC50 value against TTDC00110>
6.44369749923271

$$$$

  Mrv0541 04051115152D          

 45 50  0  0  0  0            999 V2000
   -5.7313   -2.6053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    2.7572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7313   -3.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    3.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002    3.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002    4.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    5.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    3.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    2.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445   -0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -2.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -2.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458   -2.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1603   -2.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1603   -3.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458   -3.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0169   -2.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   -2.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -2.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735   -2.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445   -2.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735   -0.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -2.6053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -2.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -0.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    1.5197    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    0.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    1.5197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    2.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    4.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 45  2  0  0  0  0
  8 45  1  0  0  0  0
  6  7  1  0  0  0  0
  8  4  2  0  0  0  0
  5  6  2  0  0  0  0
  4  5  1  0  0  0  0
 44  4  1  0  0  0  0
 42 41  1  0  0  0  0
  9 44  1  0  0  0  0
  9 41  1  0  0  0  0
 39 41  1  0  0  0  0
  9  2  2  0  0  0  0
 39 40  2  0  0  0  0
 43  2  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  2  0  0  0  0
 38 37  1  0  0  0  0
 11 37  2  0  0  0  0
 37 36  1  0  0  0  0
 34 11  1  0  0  0  0
 36 12  2  0  0  0  0
 34 35  1  0  0  0  0
 10 34  2  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 32 33  1  0  0  0  0
 17 32  2  0  0  0  0
 31 17  1  0  0  0  0
 13 32  1  0  0  0  0
 31 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 29 28  1  0  0  0  0
 16 30  1  0  0  0  0
 26 16  2  0  0  0  0
 27 28  1  0  0  0  0
 27 15  2  0  0  0  0
 15 26  1  0  0  0  0
 15 25  1  0  0  0  0
 24 25  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22  1  1  0  0  0  0
 18  1  1  0  0  0  0
 18 19  1  0  0  0  0
  3  1  1  0  0  0  0
 19 20  1  0  0  0  0
 21  3  1  0  0  0  0
 21 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.37468754903833

><pIC50 value against TTDC00110>
8.05060999335509

$$$$

  CDK    9/16/09,9:50

 38 42  0  0  0  0  0  0  0  0999 V2000
   -1.8270  -22.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098  -22.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127  -21.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288  -21.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425  -22.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402  -21.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536  -21.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696  -21.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679  -22.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541  -22.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849  -21.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000  -21.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821  -22.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983  -22.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323  -20.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190  -19.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026  -20.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147  -18.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247  -19.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072  -19.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068  -19.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911  -20.1732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763  -19.5062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917  -18.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459  -20.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972  -18.1213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230  -18.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293  -17.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424  -18.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326  -19.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514  -20.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781  -20.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842  -19.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631  -18.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098  -19.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345  -19.5059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030  -18.6831    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177  -20.3347    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 20 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 16  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  6  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  1  2  2  0  0  0  0 
  8 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 22 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  9 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  2  3  1  0  0  0  0 
 27 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  2  0  0  0  0 
 30 31  1  0  0  0  0 
  4 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
  7  8  1  0  0  0  0 
 33 35  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  1  0  0  0  0 
 17 21  1  0  0  0  0 
 35 37  1  0  0  0  0 
  3  4  2  0  0  0  0 
 35 38  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00110>
5.47886191629596

$$$$

          08180812472D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    1.7525  -14.9860    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7514  -15.8132    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4662  -16.2261    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1825  -15.8128    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1797  -14.9823    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4644  -14.5733    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0381  -14.5737    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8925  -14.5672    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6084  -14.9769    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3213  -14.5619    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6115  -15.8018    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0372  -14.9716    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7501  -14.5565    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0403  -15.7965    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4661  -14.9662    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4663  -15.7912    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1814  -16.2009    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8952  -15.7856    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8894  -14.9565    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1737  -14.5506    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0367  -16.2252    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0360  -17.0501    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3233  -17.4640    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3223  -18.2882    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0369  -18.7020    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7514  -17.4629    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7585  -18.2902    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5476  -18.5392    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0282  -17.8656    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5361  -17.2005    0.0000 S   0  0  0  0  0  0           0  0  0
    3.8531  -17.8584    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2717  -18.5693    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2594  -17.1405    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8621  -19.2861    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2773  -19.9948    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1025  -19.9919    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5110  -19.2741    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0942  -18.5592    0.0000 C   0  0  0  0  0  0           0  0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  9 10  1  0     0  0
  2 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
 24 25  2  0     0  0
 25 27  1  0     0  0
 26 22  1  0     0  0
 26 27  2  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 12 14  2  0     0  0
  1  7  1  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
 13 15  1  0     0  0
 29 31  1  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 31 33  2  0     0  0
 32 34  1  0     0  0
  5  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 32 38  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.53910215724345

><pIC50 value against TTDC00110>
6.90308998699194

$$$$

  CDK    6/4/10,11:42

 38 41  0  0  0  0  0  0  0  0999 V2000
   11.6247   -3.9610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3412   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3383   -2.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6229   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6211   -1.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505   -1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7636   -1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7623   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0419    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3317   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6153    0.1584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4753    0.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1912   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9042    0.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6201   -0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3331    0.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0491   -0.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0501   -1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7652   -1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4792   -1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4736   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7580    0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129   -3.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9111   -2.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1915   -2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4731   -2.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4790   -3.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1992   -3.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1941   -1.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6230   -1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9100   -1.4756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3390   -1.4706    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6167   -1.8833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608   -2.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484   -2.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7698   -3.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758   -4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  3  4  2  0  0  0  0 
 18 19  2  0  0  0  0 
  8  9  2  0  0  0  0 
 19 20  1  0  0  0  0 
  4 25  1  0  0  0  0 
 20 21  2  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1  2  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4  5  1  0  0  0  0 
 25 26  2  0  0  0  0 
 11 12  1  0  0  0  0 
 26 27  1  0  0  0  0 
 24  1  1  0  0  0  0 
 27 28  2  0  0  0  0 
  9 13  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 24  2  0  0  0  0 
  5  6  1  0  0  0  0 
 14 30  2  0  0  0  0 
 13 14  1  0  0  0  0 
 16 31  1  0  0  0  0 
  2  3  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 33  1  0  0  0  0 
  6  7  2  0  0  0  0 
 31 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
 35 36  1  0  0  0  0 
 27 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 37 38  1  0  0  0  0 
 28 37  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.44369749923271

><pIC50 value against TTDC00110>
6.16749108729376

$$$$

  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 TTDC00110>
6.71331903064507

$$$$

  SciTegic01161211242D

 41 45  0  0  0  0            999 V2000
    8.1841   -4.6354    0.0000 C   0  0
    7.9482   -3.8566    0.0000 N   0  0
    7.1234   -3.8385    0.0000 C   0  0
    6.8498   -4.6093    0.0000 N   0  0
    7.5058   -5.1044    0.0000 C   0  0
    6.0598   -4.8470    0.0000 C   0  0
    5.4604   -4.2900    0.0000 C   0  0
   11.7111   -1.7333    0.0000 C   0  0
   11.7099   -2.5607    0.0000 C   0  0
   12.4247   -2.9735    0.0000 C   0  0
   13.1412   -2.5602    0.0000 C   0  0
   13.1383   -1.7297    0.0000 C   0  0
   12.4229   -1.3205    0.0000 C   0  0
   10.9965   -1.3210    0.0000 F   0  0
   13.8512   -1.3145    0.0000 N   0  0
   14.5672   -1.7243    0.0000 C   0  0
   15.2802   -1.3091    0.0000 C   0  0
   14.5704   -2.5493    0.0000 O   0  0
   15.9962   -1.7189    0.0000 C   0  0
   16.7091   -1.3037    0.0000 N   0  0
   15.9993   -2.5439    0.0000 O   0  0
   17.4251   -1.7135    0.0000 C   0  0
   17.4253   -2.5386    0.0000 C   0  0
   18.1405   -2.9483    0.0000 C   0  0
   18.8544   -2.5331    0.0000 C   0  0
   18.8486   -1.7038    0.0000 C   0  0
   18.1329   -1.2978    0.0000 C   0  0
   10.9951   -2.9726    0.0000 O   0  0
   10.9945   -3.7976    0.0000 C   0  0
   10.9932   -5.4461    0.0000 N   0  0
   11.7104   -5.0297    0.0000 C   0  0
   11.7079   -4.2069    0.0000 C   0  0
    9.4987   -5.2887    0.0000 C   0  0
   10.2786   -5.0322    0.0000 C   0  0
   10.2744   -4.2106    0.0000 C   0  0
    9.4911   -3.9620    0.0000 S   0  0
    9.0139   -4.6308    0.0000 C   0  0
   18.1267   -0.4728    0.0000 C   0  0
   18.8380   -0.0550    0.0000 F   0  0
   17.4091   -0.0657    0.0000 F   0  0
   18.1208    0.3542    0.0000 F   0  0
  1  2  1  0
 19 21  2  0
 10 11  2  0
 20 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  4  6  1  0
 24 25  2  0
 12 13  2  0
 25 26  1  0
 13  8  1  0
 26 27  2  0
 27 22  1  0
  2  3  2  0
  9 28  1  0
  8 14  1  0
 28 29  1  0
 29 35  2  0
  6  7  1  0
 34 30  2  0
 12 15  1  0
 30 31  1  0
  3  4  1  0
 31 32  2  0
 32 29  1  0
 34 35  1  0
 15 16  1  0
  4  5  1  0
 16 17  1  0
  8  9  2  0
 16 18  2  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 33  2  0
  5  1  2  0
 27 38  1  0
 17 19  1  0
 38 39  1  0
  9 10  1  0
 38 40  1  0
 19 20  1  0
 38 41  1  0
 37  1  1  0
M  END

><pIC50 value against TTDS00008>
7.88605664769316

><pIC50 value against TTDC00110>
7.04095860767891

$$$$

          08180812472D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -5.7684   -5.5669    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.2364   -6.2505    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7228   -6.9010    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.9473   -6.6194    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.9756   -5.7949    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9509   -7.6939    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.0619   -6.2787    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.3319   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.3307   -4.2273    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.6206   -4.6402    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9037   -4.2269    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9008   -3.3963    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.6188   -2.9872    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.0423   -2.9876    0.0000 F   0  0  0  0  0  0           0  0  0
   -6.1887   -2.9811    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.4703   -3.3909    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7573   -2.9758    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0413   -3.3856    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3284   -2.9704    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0382   -4.2106    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6124   -3.3802    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6122   -4.2053    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8970   -4.6150    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1831   -4.1997    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1889   -3.3705    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9046   -2.9645    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.0493   -4.6393    0.0000 O   0  0  0  0  0  0           0  0  0
   -9.0486   -5.4643    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.7608   -5.8782    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.7598   -6.7025    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.0495   -7.1164    0.0000 N   0  0  0  0  0  0           0  0  0
   -8.3308   -5.8771    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.3212   -6.7045    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.5354   -6.9535    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.5489   -5.6147    0.0000 S   0  0  0  0  0  0           0  0  0
   -5.4584   -4.2005    0.0000 S   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
 17 18  1  0     0  0
  4  5  2  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 18 20  2  0     0  0
  5  1  1  0     0  0
 19 21  1  0     0  0
 10 11  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
 23 24  2  0     0  0
  3  6  1  0     0  0
 24 25  1  0     0  0
 12 13  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 13  8  1  0     0  0
  9 27  1  0     0  0
 27 28  1  0     0  0
  8 14  1  0     0  0
 28 29  2  0     0  0
  2  7  1  0     0  0
 29 30  1  0     0  0
 12 15  1  0     0  0
 30 31  2  0     0  0
 31 33  1  0     0  0
 32 28  1  0     0  0
 32 33  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  3  4  1  0     0  0
 16 17  1  0     0  0
 33 34  1  0     0  0
 34  7  2  0     0  0
  7 35  1  0     0  0
 35 32  1  0     0  0
 16 36  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.55284196865778

><pIC50 value against TTDC00110>
7.69897000433602

$$$$

  SciTegic01161211252D

 51 57  0  0  0  0            999 V2000
   17.5622  -16.7569    0.0000 N   0  0
   18.2787  -16.3435    0.0000 C   0  0
   18.2758  -15.5130    0.0000 C   0  0
   17.5604  -15.1039    0.0000 C   0  0
   16.8474  -16.3440    0.0000 C   0  0
   16.8486  -15.5151    0.0000 C   0  0
   16.0607  -15.2577    0.0000 S   0  0
   15.5724  -15.9276    0.0000 C   0  0
   16.0587  -16.5989    0.0000 C   0  0
   17.5586  -14.2789    0.0000 O   0  0
   18.2722  -13.8648    0.0000 C   0  0
   18.9844  -14.2787    0.0000 C   0  0
   19.6975  -13.8653    0.0000 C   0  0
   19.6962  -13.0394    0.0000 C   0  0
   18.9758  -12.6287    0.0000 C   0  0
   18.2656  -13.0444    0.0000 C   0  0
   17.5483  -12.6369    0.0000 F   0  0
   20.4092  -12.6244    0.0000 N   0  0
   21.1251  -13.0344    0.0000 C   0  0
   21.8383  -12.6193    0.0000 C   0  0
   21.1280  -13.8594    0.0000 O   0  0
   22.6173  -12.8889    0.0000 C   0  0
   23.1135  -12.2298    0.0000 N   0  0
   22.6400  -11.5541    0.0000 N   0  0
   21.8512  -11.7958    0.0000 C   0  0
   23.9368  -12.2436    0.0000 C   0  0
   24.3365  -12.9666    0.0000 C   0  0
   25.1606  -12.9809    0.0000 C   0  0
   25.5860  -12.2731    0.0000 C   0  0
   25.1814  -11.5492    0.0000 C   0  0
   24.3586  -11.5384    0.0000 C   0  0
   22.8581  -13.6779    0.0000 C   0  0
   22.2951  -14.2810    0.0000 F   0  0
   23.6618  -13.8640    0.0000 F   0  0
   23.0667  -14.4708    0.0000 F   0  0
   14.7507  -15.9262    0.0000 C   0  0
   14.3399  -15.2095    0.0000 C   0  0
   13.5156  -15.2080    0.0000 C   0  0
   13.1013  -15.9224    0.0000 C   0  0
   13.5172  -16.6398    0.0000 C   0  0
   14.3400  -16.6378    0.0000 C   0  0
   12.2763  -15.9223    0.0000 C   0  0
   11.8642  -15.2076    0.0000 N   0  0
   11.8637  -16.6367    0.0000 O   0  0
   12.1146  -14.4231    0.0000 C   0  0
   11.4469  -13.9385    0.0000 C   0  0  2  0  0  0
   10.7797  -14.4237    0.0000 C   0  0
   11.0351  -15.2082    0.0000 C   0  0
   11.4466  -13.1135    0.0000 N   0  0
   12.1609  -12.7007    0.0000 C   0  0
   10.7319  -12.7013    0.0000 C   0  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 11 12  2  0
  5  1  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 23 26  1  0
 14 15  1  0
 22 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  2  0
 32 34  1  0
 16 11  1  0
 32 35  1  0
  6  7  1  0
 16 17  1  0
 36 37  2  0
  7  8  1  0
 37 38  1  0
 14 18  1  0
 38 39  2  0
  8  9  2  0
 39 40  1  0
 18 19  1  0
 40 41  2  0
 41 36  1  0
  8 36  1  0
  9  5  1  0
 39 42  1  0
 19 20  1  0
 42 43  1  0
  4  6  1  0
 42 44  2  0
 43 45  1  0
 19 21  2  0
 20 22  2  0
  4 10  1  0
  5  6  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 43  1  0
 10 11  1  0
 46 49  1  6
  1  2  2  0
 49 50  1  0
 22 23  1  0
 49 51  1  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDC00110>
7.39794000867204

$$$$

  SciTegic01161211252D

 38 43  0  0  0  0            999 V2000
   -2.1044  -19.4402    0.0000 N   0  0
   -1.3880  -19.0269    0.0000 C   0  0
   -1.3909  -18.1963    0.0000 C   0  0
   -2.1062  -17.7872    0.0000 C   0  0
   -2.8193  -19.0273    0.0000 C   0  0
   -2.8180  -18.1984    0.0000 C   0  0
   -3.6060  -17.9411    0.0000 S   0  0
   -4.0943  -18.6110    0.0000 C   0  0
   -3.6080  -19.2822    0.0000 C   0  0
   -4.9185  -18.6057    0.0000 C   0  0
   -5.4024  -17.9376    0.0000 N   0  0
   -6.1876  -18.1914    0.0000 C   0  0
   -6.1947  -19.0164    0.0000 N   0  0
   -5.4044  -19.2724    0.0000 C   0  0
   -2.1081  -16.9622    0.0000 O   0  0
   -1.3945  -16.5481    0.0000 C   0  0
   -0.6822  -16.9620    0.0000 C   0  0
    0.0309  -16.5486    0.0000 C   0  0
    0.0295  -15.7228    0.0000 C   0  0
   -0.6909  -15.3120    0.0000 C   0  0
   -1.4010  -15.7277    0.0000 C   0  0
   -2.1184  -15.3203    0.0000 F   0  0
   -6.8599  -19.5004    0.0000 C   0  0
    0.7425  -15.3077    0.0000 N   0  0
    1.4584  -15.7177    0.0000 C   0  0
    2.1717  -15.3026    0.0000 C   0  0
    1.4613  -16.5427    0.0000 O   0  0
    2.9506  -15.5722    0.0000 C   0  0
    3.4468  -14.9131    0.0000 N   0  0
    2.9733  -14.2375    0.0000 N   0  0
    2.1845  -14.4791    0.0000 C   0  0
    4.2702  -14.9269    0.0000 C   0  0
    4.6698  -15.6499    0.0000 C   0  0
    5.4939  -15.6643    0.0000 C   0  0
    5.9194  -14.9564    0.0000 C   0  0
    5.5147  -14.2326    0.0000 C   0  0
    4.6919  -14.2217    0.0000 C   0  0
    3.1914  -16.3613    0.0000 C   0  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 10 11  1  0
 20 21  2  0
 21 16  1  0
  4  6  1  0
 21 22  1  0
  5  6  2  0
 13 23  1  0
  1  2  2  0
 19 24  1  0
  5  1  1  0
 24 25  1  0
  2  3  1  0
 25 26  1  0
 11 12  2  0
 25 27  2  0
 26 28  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  8 10  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
  4 15  1  0
 32 33  2  0
  3  4  2  0
 33 34  1  0
 15 16  1  0
 34 35  2  0
  6  7  1  0
 35 36  1  0
 16 17  2  0
 36 37  2  0
 37 32  1  0
 29 32  1  0
  7  8  1  0
 28 38  1  0
M  END

><pIC50 value against TTDS00008>
5.69897000433602

><pIC50 value against TTDC00110>
7.15490195998574

$$$$

  SciTegic01161211252D

 38 43  0  0  0  0            999 V2000
   10.5581  -24.9985    0.0000 N   0  0
   11.2745  -24.5852    0.0000 C   0  0
   11.2716  -23.7547    0.0000 C   0  0
   10.5563  -23.3455    0.0000 C   0  0
    9.8432  -24.5857    0.0000 C   0  0
    9.8445  -23.7568    0.0000 C   0  0
    9.0565  -23.4994    0.0000 S   0  0
    8.5682  -24.1693    0.0000 C   0  0
    9.0545  -24.8406    0.0000 C   0  0
    7.7440  -24.1640    0.0000 C   0  0
    7.2601  -23.4959    0.0000 N   0  0
    6.4751  -23.7497    0.0000 C   0  0
    6.4739  -24.5748    0.0000 N   0  0
    7.2581  -24.8307    0.0000 C   0  0
   10.5544  -22.5205    0.0000 O   0  0
   11.2680  -22.1065    0.0000 C   0  0
   11.9803  -22.5204    0.0000 C   0  0
   12.6934  -22.1070    0.0000 C   0  0
   12.6920  -21.2811    0.0000 C   0  0
   11.9716  -20.8703    0.0000 C   0  0
   11.2615  -21.2861    0.0000 C   0  0
   10.5441  -20.8786    0.0000 F   0  0
    5.8058  -25.0588    0.0000 C   0  0
   13.4050  -20.8661    0.0000 N   0  0
   14.1209  -21.2761    0.0000 C   0  0
   14.8342  -20.8610    0.0000 C   0  0
   14.1238  -22.1010    0.0000 O   0  0
   15.6134  -21.1304    0.0000 C   0  0
   16.1093  -20.4714    0.0000 N   0  0
   15.6358  -19.7958    0.0000 N   0  0
   14.8470  -20.0375    0.0000 C   0  0
   16.9327  -20.4852    0.0000 C   0  0
   17.3323  -21.2082    0.0000 C   0  0
   18.1564  -21.2226    0.0000 C   0  0
   18.5819  -20.5147    0.0000 C   0  0
   18.1772  -19.7909    0.0000 C   0  0
   17.3544  -19.7801    0.0000 C   0  0
   15.8543  -21.9194    0.0000 N   0  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 10 11  1  0
 20 21  2  0
 21 16  1  0
  4  6  1  0
 21 22  1  0
  5  6  2  0
 13 23  1  0
  1  2  2  0
 19 24  1  0
  5  1  1  0
 24 25  1  0
  2  3  1  0
 25 26  1  0
 11 12  2  0
 25 27  2  0
 26 28  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  8 10  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
  4 15  1  0
 32 33  2  0
  3  4  2  0
 33 34  1  0
 15 16  1  0
 34 35  2  0
  6  7  1  0
 35 36  1  0
 16 17  2  0
 36 37  2  0
 37 32  1  0
 29 32  1  0
  7  8  1  0
 28 38  1  0
M  END

><pIC50 value against TTDS00008>
6.09691001300806

><pIC50 value against TTDC00110>
6.74472749489669

$$$$

  SciTegic01161211243D

 39 44  0  0  0  0            999 V2000
   13.8247   -2.1610    0.0000 N   0  0
   14.5412   -1.7477    0.0000 C   0  0
   14.5383   -0.9172    0.0000 C   0  0
   13.8229   -0.5080    0.0000 C   0  0
   13.1099   -1.7482    0.0000 C   0  0
   13.1065   -0.9193    0.0000 C   0  0
   12.3172   -0.6663    0.0000 S   0  0
   11.8326   -1.3389    0.0000 C   0  0
   12.3226   -2.0074    0.0000 C   0  0
   13.8222    0.3170    0.0000 O   0  0
   14.5364    0.7301    0.0000 C   0  0
   15.2485    0.3178    0.0000 C   0  0
   15.9621    0.7302    0.0000 C   0  0
   15.9619    1.5561    0.0000 C   0  0
   15.2420    1.9678    0.0000 C   0  0
   14.5313    1.5530    0.0000 C   0  0
   13.8147    1.9617    0.0000 F   0  0
   16.6755    1.9701    0.0000 N   0  0
   17.3908    1.5591    0.0000 C   0  0
   18.1044    1.9731    0.0000 N   0  0
   17.3926    0.7341    0.0000 O   0  0
   18.8575    1.6370    0.0000 C   0  0
   19.4082    2.2513    0.0000 N   0  0
   18.9941    2.9649    0.0000 C   0  0
   18.1876    2.7915    0.0000 C   0  0
   20.2289    2.1668    0.0000 C   0  0
   20.5643    1.4117    0.0000 C   0  0
   21.3841    1.3270    0.0000 C   0  0
   21.8685    1.9959    0.0000 C   0  0
   21.5272    2.7517    0.0000 C   0  0
   20.7083    2.8328    0.0000 C   0  0
   19.0295    0.8301    0.0000 O   0  0
   11.0076   -1.3423    0.0000 C   0  0
   10.5970   -0.6264    0.0000 C   0  0
    9.7756   -0.6278    0.0000 C   0  0
    9.3622   -1.3422    0.0000 N   0  0
    9.7764   -2.0568    0.0000 C   0  0
   10.6040   -2.0570    0.0000 C   0  0
    8.5372   -1.3424    0.0000 C   0  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
 10 11  1  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 11 12  2  0
 23 26  1  0
  5  1  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 14 15  1  0
 22 32  2  0
  3  4  2  0
  8 33  1  0
 33 34  2  0
 15 16  2  0
 16 11  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 14 18  1  0
 36 39  1  0
M  END

><pIC50 value against TTDS00008>
6.76955107862173

><pIC50 value against TTDC00110>
7.48148606012211

$$$$

          08180812492D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    8.0251  -13.1662    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7444  -12.7528    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7412  -11.9217    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0231  -11.5130    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3121  -12.7533    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3145  -11.9234    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5981  -11.5080    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8788  -11.9216    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8803  -12.7547    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5974  -13.1662    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0199  -10.6880    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7328  -10.2727    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3039  -10.2781    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1668  -13.1689    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1686  -13.9939    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1716  -15.6425    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.8825  -14.4012    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4556  -15.2308    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4519  -14.4097    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7400  -14.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0314  -14.4186    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0391  -15.2429    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7515  -15.6447    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3287  -15.6623    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6164  -15.2568    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4488  -10.6826    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1617  -10.2673    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8778  -10.6772    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5907  -10.2619    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3138  -14.0115    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3076  -13.1865    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6025  -14.4294    0.0000 N   0  0  0  0  0  0           0  0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 12 27  1  0     0  0
 11 13  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  9 14  1  0     0  0
 29 30  1  0     0  0
  6  7  2  0     0  0
 22 31  1  0     0  0
 14 15  1  0     0  0
 31 32  2  0     0  0
 15 20  2  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.65757731917779

><pIC50 value against TTDC00110>
5.17392519729917

$$$$

  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 TTDC00110>
6.23657200643706

$$$$

  SciTegic01161211232D

 35 38  0  0  0  0            999 V2000
    2.1971   -8.7354    0.0000 C   0  0
    2.9116   -8.3229    0.0000 N   0  0
   -3.4973  -11.2333    0.0000 C   0  0
   -3.4984  -12.0607    0.0000 C   0  0
   -2.7836  -12.4735    0.0000 C   0  0
   -2.7854  -10.8205    0.0000 C   0  0
   -4.2118  -10.8210    0.0000 O   0  0
   -4.2132  -12.4726    0.0000 O   0  0
   -4.9274  -12.0595    0.0000 C   0  0
   -2.0700  -11.2297    0.0000 C   0  0
   -2.0693  -12.0565    0.0000 C   0  0
   -1.3540  -12.4675    0.0000 N   0  0
   -0.6389  -12.0527    0.0000 C   0  0
   -0.6437  -11.2227    0.0000 C   0  0
   -1.3596  -10.8155    0.0000 C   0  0
   -1.3640   -9.9905    0.0000 O   0  0
   -0.6517   -9.5742    0.0000 C   0  0
    0.0603   -9.9864    0.0000 C   0  0
    0.7721   -9.5708    0.0000 C   0  0
    0.7682   -8.7449    0.0000 C   0  0
    0.0465   -8.3364    0.0000 C   0  0
   -0.6623   -8.7543    0.0000 C   0  0
    1.4799   -8.3277    0.0000 N   0  0
   -1.3813   -8.3497    0.0000 F   0  0
   -4.9267  -11.2345    0.0000 C   0  0
    2.2026   -9.5604    0.0000 S   0  0
    3.6260   -8.7354    0.0000 C   0  0
    4.3405   -8.3229    0.0000 C   0  0
    3.6260   -9.5604    0.0000 O   0  0
    5.0550   -8.7354    0.0000 C   0  0
    5.0514   -9.5594    0.0000 C   0  0
    5.7650   -9.9718    0.0000 C   0  0
    6.4805   -9.5593    0.0000 C   0  0
    6.4778   -8.7300    0.0000 C   0  0
    5.7636   -8.3213    0.0000 C   0  0
 16 17  1  0
  4  8  1  0
 17 18  2  0
  4  5  1  0
 18 19  1  0
  8  9  1  0
 19 20  2  0
  5 11  2  0
 20 21  1  0
  1  2  1  0
 21 22  2  0
 22 17  1  0
 10 11  1  0
 20 23  1  0
 23  1  1  0
 10  6  2  0
 22 24  1  0
 11 12  1  0
  6  3  1  0
  1 26  2  0
 12 13  2  0
  2 27  1  0
  3  4  2  0
 27 28  1  0
 13 14  1  0
 27 29  2  0
  3  7  1  0
 28 30  1  0
 14 15  2  0
 30 31  2  0
 15 10  1  0
 31 32  1  0
  7 25  1  0
 32 33  2  0
 15 16  1  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END

><pIC50 value against TTDS00008>
7.49485002168009

><pIC50 value against TTDC00110>
9

$$$$

  SciTegic01161211242D

 38 42  0  0  0  0            999 V2000
   -4.7742  -13.6605    0.0000 C   0  0
   -5.0455  -12.8846    0.0000 N   0  0
   -5.8704  -12.9024    0.0000 C   0  0
   -6.1083  -13.6924    0.0000 N   0  0
   -5.4305  -14.1627    0.0000 C   0  0
   -6.8872  -13.9643    0.0000 C   0  0
   -7.5121  -13.4257    0.0000 C   0  0
   -1.2473  -10.7583    0.0000 C   0  0
   -1.2484  -11.5857    0.0000 C   0  0
   -0.5336  -11.9985    0.0000 C   0  0
    0.1828  -11.5852    0.0000 C   0  0
    0.1800  -10.7547    0.0000 C   0  0
   -0.5354  -10.3455    0.0000 C   0  0
   -1.9618  -10.3460    0.0000 F   0  0
    0.8929  -10.3395    0.0000 N   0  0
    1.6089  -10.7493    0.0000 C   0  0
    2.3218  -10.3341    0.0000 C   0  0
    1.6120  -11.5743    0.0000 O   0  0
    3.0378  -10.7439    0.0000 C   0  0
    3.7508  -10.3287    0.0000 N   0  0
    3.0409  -11.5689    0.0000 O   0  0
    4.4668  -10.7385    0.0000 C   0  0
    4.4670  -11.5636    0.0000 C   0  0
    5.1822  -11.9733    0.0000 C   0  0
    5.8961  -11.5581    0.0000 C   0  0
    5.8903  -10.7288    0.0000 C   0  0
    5.1745  -10.3228    0.0000 C   0  0
   -1.9632  -11.9976    0.0000 O   0  0
   -1.9639  -12.8226    0.0000 C   0  0
   -1.9651  -14.4711    0.0000 N   0  0
   -1.2479  -14.0547    0.0000 C   0  0
   -1.2505  -13.2319    0.0000 C   0  0
   -3.4596  -14.3137    0.0000 C   0  0
   -2.6798  -14.0572    0.0000 C   0  0
   -2.6839  -13.2356    0.0000 C   0  0
   -3.4672  -12.9870    0.0000 S   0  0
   -3.9445  -13.6558    0.0000 C   0  0
    5.1683   -9.4978    0.0000 O   0  0
 17 19  1  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 19 21  2  0
 10 11  2  0
 20 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  4  6  1  0
 24 25  2  0
 12 13  2  0
 25 26  1  0
 13  8  1  0
 26 27  2  0
 27 22  1  0
  2  3  2  0
  9 28  1  0
  8 14  1  0
 28 29  1  0
 29 35  2  0
  6  7  1  0
 34 30  2  0
 12 15  1  0
 30 31  1  0
  3  4  1  0
 31 32  2  0
 32 29  1  0
 34 35  1  0
 15 16  1  0
  4  5  1  0
 16 17  1  0
  8  9  2  0
 16 18  2  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 33  2  0
 37  1  1  0
  5  1  2  0
 27 38  1  0
M  END

><pIC50 value against TTDS00008>
8.15490195998574

><pIC50 value against TTDC00110>
7.58502665202918

$$$$

  SciTegic12011114592D

 35 39  0  0  0  0            999 V2000
   16.2620   -4.6310    0.0000 N   0  0
   10.1936   -8.2123    0.0000 O   0  0
    9.7856   -7.5005    0.0000 S   0  0
    9.3733   -8.2097    0.0000 O   0  0
   10.5098   -7.0850    0.0000 N   0  0
   11.2278   -7.5011    0.0000 C   0  0
   11.2278   -8.3374    0.0000 C   0  0
   11.9348   -8.7465    0.0000 C   0  0
   12.6451   -8.3379    0.0000 C   0  0
   12.6451   -7.5211    0.0000 C   0  0
   11.9352   -7.1127    0.0000 C   0  0
   13.3041   -7.0121    0.0000 C   0  0
   14.1115   -7.1992    0.0000 C   0  0
   14.4659   -7.9495    0.0000 C   0  0
   15.2899   -8.0147    0.0000 N   0  0
   15.7596   -7.3379    0.0000 C   0  0
   15.4052   -6.5876    0.0000 C   0  0
   15.8791   -5.9009    0.0000 C   0  0
   15.6040   -5.1317    0.0000 C   0  0
   16.9413   -5.0989    0.0000 N   0  0
   17.7204   -4.8280    0.0000 C   0  0
   16.7030   -5.9009    0.0000 C   0  0
   14.5812   -6.5224    0.0000 C   0  0
   14.0988   -8.6917    0.0000 C   0  0
   13.2914   -8.8689    0.0000 C   0  0
   13.1269   -6.2048    0.0000 O   0  0
    9.0723   -7.0922    0.0000 N   0  0
    8.3589   -7.5050    0.0000 C   0  0
    9.0715   -6.2681    0.0000 C   0  0
    7.6449   -7.0936    0.0000 C   0  0  2  0  0  0
    7.6490   -6.2696    0.0000 C   0  0
    6.9390   -5.8583    0.0000 O   0  0
    6.2232   -6.2676    0.0000 C   0  0
    6.2220   -7.0927    0.0000 C   0  0
    6.9366   -7.5086    0.0000 O   0  0
 10 11  1  0
  6 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  1  2  0
  1 20  1  0
 20 21  1  0
 20 22  1  0
 18 22  2  0
 17 23  2  0
 13 23  1  0
 14 24  1  0
 24 25  2  0
  9 25  1  0
 12 26  2  0
  3  2  2  0
  3 27  1  0
  4  3  2  0
 27 28  1  0
 27 29  1  0
  3  5  1  0
 30 28  1  1
 30 31  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
7.35654732351381

><pIC50 value against TTDC00110>
8.69897000433602

$$$$

          08180812472D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    9.8697  -12.1630    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0452  -12.1912    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7736   -9.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7724  -10.1398    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4872  -10.5527    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2037  -10.1394    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2008   -9.3088    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4854   -8.8997    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0590   -8.9001    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9137   -8.8936    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6297   -9.3034    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3427   -8.8883    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0587   -9.2981    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7716   -8.8829    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0618  -10.1231    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4876   -9.2927    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4878  -10.1178    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2030  -10.5275    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9169  -10.1122    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9111   -9.2830    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1954   -8.8770    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0576  -10.5518    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0570  -11.3768    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3441  -11.7907    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3431  -12.6150    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0578  -13.0289    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7725  -11.7896    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7796  -12.6170    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5687  -12.8660    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5572  -11.5272    0.0000 S   0  0  0  0  0  0           0  0  0
   10.6416  -10.1130    0.0000 S   0  0  0  0  0  0           0  0  0
   10.3755  -12.8105    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1510  -12.5289    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1228  -11.7043    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3299  -11.4764    0.0000 S   0  0  0  0  0  0           0  0  0
  3  9  1  0     0  0
 17 18  1  0     0  0
  1  2  1  0     0  0
 18 19  2  0     0  0
  7 10  1  0     0  0
 19 20  1  0     0  0
  5  6  2  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 10 11  1  0     0  0
  4 22  1  0     0  0
  3  4  2  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
 23 24  2  0     0  0
 11 31  2  0     0  0
 24 25  1  0     0  0
  6  7  1  0     0  0
 25 26  2  0     0  0
 26 28  1  0     0  0
 27 23  1  0     0  0
 27 28  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
  7  8  2  0     0  0
 28 29  1  0     0  0
 29  2  2  0     0  0
  2 30  1  0     0  0
 30 27  1  0     0  0
 13 15  2  0     0  0
  1 32  2  0     0  0
  8  3  1  0     0  0
 14 16  1  0     0  0
  4  5  1  0     0  0
 16 17  2  0     0  0
 32 33  1  0     0  0
 33 34  2  0     0  0
 34 35  1  0     0  0
 35  1  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.83863199776503

><pIC50 value against TTDC00110>
7.22184874961636

$$$$

  CDK    9/16/09,9:47

 40 44  0  0  0  0  0  0  0  0999 V2000
   -2.7085  -20.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085  -21.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949  -21.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949  -20.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853  -20.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838  -21.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715  -21.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419  -21.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403  -20.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747  -20.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209  -21.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391  -21.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780  -19.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336  -18.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507  -19.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591  -18.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622  -17.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475  -17.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298  -17.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849  -17.5572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917  -17.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099  -17.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945  -18.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598  -17.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161  -17.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021  -16.5712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947  -16.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811  -16.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290  -18.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378  -15.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591  -15.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0925  -14.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103  -14.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7849  -14.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530  -15.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352  -17.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1703  -18.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9894  -18.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777  -17.5595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6820  -18.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0 
  2  3  2  0  0  0  0 
  3  6  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5 10  2  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 19  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 22 24  2  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 22  1  0  0  0  0 
 27 28  2  0  0  0  0 
 24 29  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 26 30  1  0  0  0  0 
 25 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  1  2  1  0  0  0  0 
 17 39  1  0  0  0  0 
 39 21  1  0  0  0  0 
 37 40  1  6  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.68193666503724

><pIC50 value against TTDC00110>
8.95860731484177

$$$$

  SciTegic01161211243D

 38 43  0  0  0  0            999 V2000
    0.5372   -3.2194    0.0000 N   0  0
    1.2537   -2.8060    0.0000 C   0  0
    1.2508   -1.9755    0.0000 C   0  0
    0.5354   -1.5664    0.0000 C   0  0
   -0.1776   -2.8065    0.0000 C   0  0
   -0.1810   -1.9776    0.0000 C   0  0
   -0.9703   -1.7246    0.0000 S   0  0
   -1.4549   -2.3972    0.0000 C   0  0
   -0.9649   -3.0658    0.0000 C   0  0
   -2.2799   -2.4006    0.0000 C   0  0
   -2.7685   -1.7350    0.0000 N   0  0
   -3.5521   -1.9932    0.0000 C   0  0
   -3.5487   -2.8182    0.0000 N   0  0
   -2.7630   -3.0698    0.0000 C   0  0
   -4.2141   -3.3060    0.0000 C   0  0
    0.5347   -0.7414    0.0000 O   0  0
    1.2489   -0.3283    0.0000 C   0  0
    1.9610   -0.7405    0.0000 C   0  0
    2.6746   -0.3282    0.0000 C   0  0
    2.6744    0.4977    0.0000 C   0  0
    1.9546    0.9095    0.0000 C   0  0
    1.2438    0.4947    0.0000 C   0  0
    0.5272    0.9034    0.0000 F   0  0
    3.3880    0.9117    0.0000 N   0  0
    4.1033    0.5008    0.0000 C   0  0
    4.8169    0.9148    0.0000 C   0  0
    4.1051   -0.3242    0.0000 O   0  0
    5.5700    0.5787    0.0000 C   0  0
    6.1207    1.1929    0.0000 N   0  0
    5.7066    1.9066    0.0000 C   0  0
    4.9001    1.7332    0.0000 C   0  0
    6.9414    1.1085    0.0000 C   0  0
    7.2768    0.3534    0.0000 C   0  0
    8.0966    0.2686    0.0000 C   0  0
    8.5810    0.9376    0.0000 C   0  0
    8.2397    1.6933    0.0000 C   0  0
    7.4208    1.7744    0.0000 C   0  0
    5.7420   -0.2282    0.0000 O   0  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  6  1  0
 20 21  1  0
  8 10  1  0
 21 22  2  0
 22 17  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 20 24  1  0
  1  2  2  0
 24 25  1  0
  5  1  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 26 28  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 29 32  1  0
 13 15  1  0
 32 33  2  0
  3  4  2  0
 33 34  1  0
  4 16  1  0
 34 35  2  0
  6  7  1  0
 35 36  1  0
 16 17  1  0
 36 37  2  0
 37 32  1  0
  7  8  1  0
 28 38  2  0
M  END

><pIC50 value against TTDS00008>
7.4089353929735

><pIC50 value against TTDC00110>
7.45593195564972

$$$$

  SciTegic01161211233D

 45 51  0  0  0  0            999 V2000
   -4.3033   -2.5571    0.0000 N   0  0
   -4.2577   -1.7366    0.0000 C   0  0
   -5.0258   -1.4355    0.0000 C   0  0
   -5.5496   -2.0730    0.0000 C   0  0
   -5.1050   -2.7680    0.0000 C   0  0
    2.6289   -2.6485    0.0000 N   0  0
    3.3453   -2.2352    0.0000 C   0  0
    3.3425   -1.4047    0.0000 C   0  0
    2.6271   -0.9955    0.0000 C   0  0
    1.9141   -2.2357    0.0000 C   0  0
    1.9107   -1.4068    0.0000 C   0  0
    1.1213   -1.1538    0.0000 S   0  0
    0.6368   -1.8264    0.0000 C   0  0
    1.1268   -2.4949    0.0000 C   0  0
   -0.1882   -1.8298    0.0000 C   0  0
   -0.6769   -1.1642    0.0000 N   0  0
   -1.4605   -1.4224    0.0000 C   0  0
   -1.4571   -2.2474    0.0000 N   0  0
   -0.6714   -2.4990    0.0000 C   0  0
   -2.1225   -2.7351    0.0000 C   0  0
    2.6264   -0.1705    0.0000 O   0  0
    3.3406    0.2426    0.0000 C   0  0
    4.0526   -0.1697    0.0000 C   0  0
    4.7663    0.2427    0.0000 C   0  0
    4.7660    1.0686    0.0000 C   0  0
    4.0462    1.4803    0.0000 C   0  0
    3.3355    1.0655    0.0000 C   0  0
    2.6188    1.4742    0.0000 F   0  0
    5.4796    1.4826    0.0000 N   0  0
    6.1950    1.0716    0.0000 C   0  0
    6.9086    1.4856    0.0000 N   0  0
    6.1967    0.2466    0.0000 O   0  0
    7.6616    1.1495    0.0000 C   0  0
    8.2124    1.7638    0.0000 N   0  0
    7.7983    2.4774    0.0000 C   0  0
    6.9918    2.3040    0.0000 C   0  0
    9.0330    1.6793    0.0000 C   0  0
    9.3684    0.9242    0.0000 C   0  0
   10.1883    0.8395    0.0000 C   0  0
   10.6727    1.5084    0.0000 C   0  0
   10.3313    2.2642    0.0000 C   0  0
    9.5125    2.3453    0.0000 C   0  0
    7.8337    0.3426    0.0000 O   0  0
   -2.8775   -2.4027    0.0000 C   0  0
   -3.5429   -2.8904    0.0000 C   0  0
  4  5  1  0
 21 22  1  0
  5  1  1  0
 22 23  2  0
 23 24  1  0
 10  6  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
 11 12  1  0
 26 27  2  0
 27 22  1  0
 12 13  1  0
 27 28  1  0
 13 14  2  0
 25 29  1  0
 14 10  1  0
 29 30  1  0
  6  7  2  0
 30 31  1  0
 13 15  1  0
 30 32  2  0
 31 33  1  0
 15 16  1  0
  2  3  1  0
  7  8  1  0
  3  4  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
  8  9  2  0
 34 37  1  0
 16 17  2  0
 37 38  2  0
 17 18  1  0
 38 39  1  0
 18 19  1  0
 39 40  2  0
 19 15  2  0
 40 41  1  0
  9 11  1  0
 41 42  2  0
 42 37  1  0
 18 20  1  0
 33 43  2  0
 10 11  2  0
 20 44  1  0
  9 21  1  0
 44 45  1  0
 45  1  1  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDC00110>
7.67778070526608

$$$$

  SciTegic01161211213D

 42 47  0  0  0  0            999 V2000
    0.6581   -1.6152    0.0000 N   0  0
    1.3745   -1.2019    0.0000 C   0  0
    1.3716   -0.3713    0.0000 C   0  0
    0.6563    0.0378    0.0000 C   0  0
   -0.0568   -1.2023    0.0000 C   0  0
   -0.0601   -0.3734    0.0000 C   0  0
   -0.8495   -0.1205    0.0000 S   0  0
   -1.3341   -0.7931    0.0000 C   0  0
   -0.8440   -1.4616    0.0000 C   0  0
    0.6556    0.8628    0.0000 O   0  0
    1.3697    1.2759    0.0000 C   0  0
    2.0818    0.8636    0.0000 C   0  0
    2.7954    1.2760    0.0000 C   0  0
    2.7952    2.1019    0.0000 C   0  0
    2.0754    2.5136    0.0000 C   0  0
    1.3647    2.0989    0.0000 C   0  0
    0.6480    2.5075    0.0000 F   0  0
    3.5088    2.5159    0.0000 N   0  0
    4.2242    2.1049    0.0000 C   0  0
    4.9377    2.5190    0.0000 N   0  0
    4.2259    1.2799    0.0000 O   0  0
    5.6908    2.1828    0.0000 C   0  0
    6.2415    2.7971    0.0000 N   0  0
    5.8275    3.5107    0.0000 C   0  0
    5.0209    3.3374    0.0000 C   0  0
    7.0622    2.7126    0.0000 C   0  0
    7.3976    1.9576    0.0000 C   0  0
    8.2175    1.8728    0.0000 C   0  0
    8.7018    2.5417    0.0000 C   0  0
    8.3605    3.2975    0.0000 C   0  0
    7.5416    3.3786    0.0000 C   0  0
    5.8628    1.3760    0.0000 O   0  0
   -2.1590   -0.7965    0.0000 C   0  0
   -2.5745   -0.0837    0.0000 O   0  0
   -2.5686   -1.5126    0.0000 N   0  0
   -3.3908   -1.6026    0.0000 C   0  0
   -3.5590   -2.4103    0.0000 C   0  0  2  0  0  0
   -2.8428   -2.8199    0.0000 C   0  0
   -2.2321   -2.2653    0.0000 C   0  0
   -4.3113   -2.7489    0.0000 N   0  0
   -4.9807   -2.2668    0.0000 C   0  0
   -4.3941   -3.5698    0.0000 C   0  0
 19 20  1  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
 10 11  1  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 11 12  2  0
 23 26  1  0
  5  1  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 14 15  1  0
 22 32  2  0
  3  4  2  0
  8 33  1  0
 15 16  2  0
 33 34  2  0
 16 11  1  0
 33 35  1  0
 35 36  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 14 18  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 35  1  0
  8  9  2  0
 37 40  1  6
 18 19  1  0
 40 41  1  0
  9  5  1  0
 40 42  1  0
M  END

><pIC50 value against TTDS00008>
7.63827216398241

><pIC50 value against TTDC00110>
7.3767507096021

$$$$

  SciTegic01161211252D

 48 53  0  0  0  0            999 V2000
   16.2747  -22.3110    0.0000 N   0  0
   16.9912  -21.8977    0.0000 C   0  0
   16.9883  -21.0672    0.0000 C   0  0
   16.2729  -20.6580    0.0000 C   0  0
   15.5599  -21.8982    0.0000 C   0  0
   15.5611  -21.0693    0.0000 C   0  0
   14.7732  -20.8119    0.0000 S   0  0
   14.2849  -21.4818    0.0000 C   0  0
   14.7712  -22.1531    0.0000 C   0  0
   16.2711  -19.8330    0.0000 O   0  0
   16.9847  -19.4190    0.0000 C   0  0
   17.6969  -19.8329    0.0000 C   0  0
   18.4100  -19.4195    0.0000 C   0  0
   18.4087  -18.5936    0.0000 C   0  0
   17.6883  -18.1828    0.0000 C   0  0
   16.9781  -18.5986    0.0000 C   0  0
   16.2608  -18.1911    0.0000 F   0  0
   19.1217  -18.1786    0.0000 N   0  0
   19.8376  -18.5885    0.0000 C   0  0
   20.5508  -18.1735    0.0000 C   0  0
   19.8405  -19.4135    0.0000 O   0  0
   21.3298  -18.4430    0.0000 C   0  0
   21.8260  -17.7839    0.0000 N   0  0
   21.3525  -17.1083    0.0000 N   0  0
   20.5637  -17.3500    0.0000 C   0  0
   22.6493  -17.7977    0.0000 C   0  0
   23.0490  -18.5207    0.0000 C   0  0
   23.8731  -18.5351    0.0000 C   0  0
   24.2985  -17.8272    0.0000 C   0  0
   23.8939  -17.1034    0.0000 C   0  0
   23.0711  -17.0926    0.0000 C   0  0
   21.5706  -19.2321    0.0000 C   0  0
   21.0076  -19.8352    0.0000 F   0  0
   22.3743  -19.4181    0.0000 F   0  0
   21.7792  -20.0250    0.0000 F   0  0
   13.4632  -21.4804    0.0000 C   0  0
   13.0524  -20.7637    0.0000 C   0  0
   12.2281  -20.7621    0.0000 C   0  0
   11.8138  -21.4765    0.0000 C   0  0
   12.2297  -22.1940    0.0000 C   0  0
   13.0525  -22.1920    0.0000 N   0  0
   10.9888  -21.4764    0.0000 C   0  0
   10.5767  -20.7618    0.0000 N   0  0
   10.5762  -22.1909    0.0000 O   0  0
    9.7517  -20.7613    0.0000 C   0  0
    9.3397  -20.0465    0.0000 C   0  0
    8.5147  -20.0460    0.0000 O   0  0
    8.1026  -19.3313    0.0000 C   0  0
 10 11  1  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 11 12  2  0
  5  1  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 23 26  1  0
 14 15  1  0
 22 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  2  0
 32 34  1  0
 16 11  1  0
 32 35  1  0
  6  7  1  0
 16 17  1  0
 36 37  2  0
  7  8  1  0
 37 38  1  0
 14 18  1  0
 38 39  2  0
  8  9  2  0
 39 40  1  0
 18 19  1  0
 40 41  2  0
 41 36  1  0
  8 36  1  0
  9  5  1  0
 39 42  1  0
 19 20  1  0
 42 43  1  0
  4  6  1  0
 42 44  2  0
 19 21  2  0
 43 45  1  0
 20 22  2  0
 45 46  1  0
  4 10  1  0
 46 47  1  0
  5  6  2  0
 47 48  1  0
M  END

><pIC50 value against TTDS00008>
5.27572413039921

><pIC50 value against TTDC00110>
7.22184874961636

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   18.0885  -14.3892    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8776  -15.1868    0.0000 C   0  0  3  0  0  0           0  0  0
   18.6738  -14.9706    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0385  -17.6758    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0372  -18.5036    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7503  -18.9166    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7484  -17.2631    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4666  -17.6719    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4676  -18.4994    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1837  -18.9104    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8992  -18.4951    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8941  -17.6644    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1775  -17.2571    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1728  -16.4320    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8851  -16.0155    0.0000 N   0  0  0  0  0  0           0  0  0
   16.4560  -16.0235    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3221  -18.9152    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3209  -19.7403    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3174  -21.3876    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0349  -20.9716    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0329  -20.1487    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6028  -20.9731    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6061  -20.1526    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8983  -19.7413    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1866  -20.1493    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1872  -20.9731    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8957  -21.3807    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4732  -21.3866    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7581  -20.9748    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4725  -19.7361    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7575  -20.1479    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0800  -15.3976    0.0000 C   0  0  0  0  0  0           0  0  0
  7  4  1  0     0  0
 14 16  2  0     0  0
 15  2  1  0     0  0
  1  3  1  0     0  0
  5 17  1  0     0  0
 17 18  1  0     0  0
 18 23  2  0     0  0
  8  9  1  0     0  0
 22 19  2  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 18  1  0     0  0
  2  1  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  9  2  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 13  8  1  0     0  0
 26 28  1  0     0  0
  3  2  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 25 30  1  0     0  0
  8  7  2  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
  2 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDC00110>
5.30102999566398

$$$$

  CDK    6/4/10,11:42

 39 43  0  0  0  0  0  0  0  0999 V2000
   -0.3169  -27.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995  -26.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966  -25.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187  -25.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318  -26.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305  -25.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185  -25.6911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068  -26.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205  -27.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318  -26.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149  -25.6876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3999  -25.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011  -26.7664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169  -27.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0692  -27.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206  -24.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930  -24.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089  -24.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220  -24.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206  -23.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002  -23.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901  -23.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336  -23.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495  -23.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625  -23.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785  -23.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915  -23.0497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074  -23.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085  -24.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8235  -24.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5375  -24.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5320  -23.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163  -23.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814  -24.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524  -24.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394  -24.7098    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684  -24.7048    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458  -25.1167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2540  -24.6883    0.0000 F   0  0  0  0  0  0  0  0  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 
  4  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 24 25  1  0  0  0  0 
  5  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 12  2  0  0  0  0 
 27 28  1  0  0  0  0 
 12 13  1  0  0  0  0 
 28 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 10  2  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 13 15  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
  3  4  2  0  0  0  0 
 26 34  2  0  0  0  0 
  4 16  1  0  0  0  0 
 24 35  1  0  0  0  0 
  6  7  1  0  0  0  0 
 35 36  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 37  1  0  0  0  0 
  7  8  1  0  0  0  0 
 35 38  1  0  0  0  0 
 17 18  2  0  0  0  0 
 31 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDC00110>
6.74472749489669

$$$$

  SciTegic01161211242D

 39 44  0  0  0  0            999 V2000
   10.1231  -13.6736    0.0000 C   0  0
    9.8799  -12.8884    0.0000 N   0  0
    9.0550  -12.8765    0.0000 C   0  0
    8.7887  -13.6574    0.0000 N   0  0
    9.4491  -14.1518    0.0000 C   0  0
    8.0005  -13.9010    0.0000 C   0  0
    7.3954  -13.3402    0.0000 C   0  0
   16.7952   -9.6182    0.0000 C   0  0
   17.2129  -10.3343    0.0000 C   0  0
   17.6242   -9.6145    0.0000 C   0  0
   13.6454  -10.7644    0.0000 C   0  0
   13.6455  -11.5917    0.0000 C   0  0
   14.3609  -12.0036    0.0000 C   0  0
   15.0767  -11.5892    0.0000 C   0  0
   15.0727  -10.7587    0.0000 C   0  0
   14.3567  -10.3506    0.0000 C   0  0
   12.9303  -10.3531    0.0000 F   0  0
   15.7850  -10.3425    0.0000 N   0  0
   12.9313  -12.0047    0.0000 O   0  0
   12.9318  -12.8297    0.0000 C   0  0
   12.9329  -14.4782    0.0000 N   0  0
   13.6495  -14.0608    0.0000 C   0  0
   13.6458  -13.2379    0.0000 C   0  0
   11.4382  -14.3230    0.0000 C   0  0
   12.2176  -14.0653    0.0000 C   0  0
   12.2123  -13.2438    0.0000 C   0  0
   11.4287  -12.9963    0.0000 S   0  0
   10.9524  -13.6657    0.0000 C   0  0
   16.5016  -10.7512    0.0000 C   0  0
   16.5059  -11.5762    0.0000 O   0  0
   17.9305  -10.7438    0.0000 C   0  0
   18.6428  -10.3276    0.0000 N   0  0
   17.9348  -11.5688    0.0000 O   0  0
   19.3594  -10.7364    0.0000 C   0  0
   19.3608  -11.5614    0.0000 C   0  0
   20.0766  -11.9701    0.0000 C   0  0
   20.7899  -11.5539    0.0000 C   0  0
   20.7829  -10.7246    0.0000 C   0  0
   20.0666  -10.3197    0.0000 C   0  0
  4  5  1  0
 19 20  1  0
 20 26  2  0
  5  1  2  0
 25 21  2  0
  1  2  1  0
 21 22  1  0
 22 23  2  0
 23 20  1  0
 25 26  1  0
 11 12  2  0
  4  6  1  0
 12 13  1  0
  2  3  2  0
 13 14  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
  6  7  1  0
 18 29  1  0
 29  9  1  0
 14 15  1  0
 29 30  2  0
  9  8  1  0
  9 31  1  0
 15 16  2  0
 31 32  1  0
 16 11  1  0
 31 33  2  0
 10  9  1  0
 32 34  1  0
 11 17  1  0
 34 35  2  0
  8 10  1  0
 35 36  1  0
 15 18  1  0
 36 37  2  0
  3  4  1  0
 37 38  1  0
 12 19  1  0
 38 39  2  0
 39 34  1  0
 28  1  1  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00110>
8.39794000867204

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   17.0542  -13.2991    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7735  -12.8858    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7704  -12.0546    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0522  -11.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3412  -12.8862    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3437  -12.0562    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6273  -11.6410    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9079  -12.0545    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9095  -12.8876    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6265  -13.2992    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0491  -10.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7620  -10.4057    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3330  -10.4111    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1960  -13.3018    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1977  -14.1268    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2007  -15.7755    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9166  -15.3570    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9116  -14.5341    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4848  -15.3638    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4811  -14.5426    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7692  -14.1370    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0604  -14.5515    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0682  -15.3758    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7807  -15.7776    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3578  -15.7952    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6455  -15.3898    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3429  -14.1444    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3366  -13.3195    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6315  -14.5622    0.0000 N   0  0  0  0  0  0           0  0  0
  9 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
 15 20  2  0     0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 22 27  1  0     0  0
 11 13  2  0     0  0
 27 28  2  0     0  0
  2  3  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.88605664769316

><pIC50 value against TTDC00110>
5.13076828026902

$$$$

  SciTegic07061118172D

 34 38  0  0  0  0            999 V2000
   19.6797   -9.0550    0.0000 N   0  0
   19.6786   -9.8825    0.0000 C   0  0
   20.3935  -10.2954    0.0000 N   0  0
   21.1099   -9.8820    0.0000 C   0  0
   21.1071   -9.0514    0.0000 C   0  0
   20.3917   -8.6423    0.0000 C   0  0
   21.8252  -10.2934    0.0000 N   0  0
   22.5391   -9.8798    0.0000 C   0  0
   23.2508  -10.2916    0.0000 C   0  0
   23.2432   -8.6415    0.0000 N   0  0
   22.5328   -9.0568    0.0000 C   0  0
   23.9634   -9.0527    0.0000 C   0  0
   23.9623   -9.8783    0.0000 C   0  0
   24.6757  -10.2903    0.0000 C   0  0
   25.3906   -9.8778    0.0000 C   0  0
   25.3877   -9.0490    0.0000 C   0  0
   24.6738   -8.6408    0.0000 C   0  0
   18.9637  -10.2944    0.0000 N   0  0
   18.2494   -9.8814    0.0000 C   0  0
   18.2547   -9.0564    0.0000 C   0  0
   17.5414   -8.6434    0.0000 C   0  0
   16.8255   -9.0554    0.0000 C   0  0
   16.8275   -9.8848    0.0000 C   0  0
   17.5415  -10.2940    0.0000 C   0  0
   16.1107   -8.6433    0.0000 O   0  0
   16.1102   -7.8182    0.0000 C   0  0
   15.3955   -7.4060    0.0000 C   0  0
   15.3950   -6.5810    0.0000 C   0  0
   14.6803   -6.1687    0.0000 N   0  0
   14.6860   -5.3443    0.0000 C   0  0
   13.9753   -4.9323    0.0000 C   0  0
   13.2586   -5.3417    0.0000 C   0  0
   13.2570   -6.1677    0.0000 C   0  0
   13.9723   -6.5844    0.0000 C   0  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
  2 18  1  0
  8  9  2  0
 18 19  1  0
  9 13  1  0
 19 20  2  0
  4  5  1  0
 20 21  1  0
 12 10  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 24 19  1  0
 11  8  1  0
 22 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 29 30  1  0
 13 14  2  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00008>
5.86327943284359

><pIC50 value against TTDC00110>
5.04624030826677

$$$$

  Mrv0541 04051115152D          

 42 46  0  0  0  0            999 V2000
    1.1379    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    0.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -3.1912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -4.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0068   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    2.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.9963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    3.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    2.9963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 42  1  0  0  0  0
  2  3  2  0  0  0  0
  2 29  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 21 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 22  1  0  0  0  0
 27 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 37 36  1  0  0  0  0
 40 36  2  0  0  0  0
 41 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.673050005834

><pIC50 value against TTDC00110>
5.77806440017199

$$$$

  SciTegic01161211233D

 39 44  0  0  0  0            999 V2000
   13.1691   -7.7652    0.0000 N   0  0
   13.8826   -7.3467    0.0000 C   0  0
   13.8737   -6.5162    0.0000 C   0  0
   13.1553   -6.1123    0.0000 C   0  0
   12.4514   -7.3576    0.0000 C   0  0
   12.4419   -6.5287    0.0000 C   0  0
   11.6508   -6.2815    0.0000 S   0  0
   11.1711   -6.9577    0.0000 C   0  0
   11.6660   -7.6226    0.0000 C   0  0
   10.3462   -6.9671    0.0000 C   0  0
    9.8527   -6.3050    0.0000 N   0  0
    9.0710   -6.5688    0.0000 C   0  0
    9.0804   -7.3939    0.0000 N   0  0
    9.8679   -7.6396    0.0000 C   0  0
    8.4186   -7.8864    0.0000 C   0  0
   13.1486   -5.2873    0.0000 O   0  0
   13.8598   -4.8690    0.0000 C   0  0
   14.5749   -5.2762    0.0000 C   0  0
   15.2855   -4.8586    0.0000 C   0  0
   15.2793   -4.0327    0.0000 C   0  0
   14.5565   -3.6263    0.0000 C   0  0
   13.8487   -4.0461    0.0000 C   0  0
   13.1292   -3.6427    0.0000 F   0  0
   15.9898   -3.6135    0.0000 N   0  0
   16.7081   -4.0193    0.0000 C   0  0
   17.4187   -3.6000    0.0000 C   0  0
   16.7159   -4.8443    0.0000 O   0  0
   18.1742   -3.9308    0.0000 C   0  0
   18.7204   -3.3125    0.0000 N   0  0
   18.3011   -2.6019    0.0000 C   0  0
   17.4959   -2.7811    0.0000 C   0  0
   19.5417   -3.3910    0.0000 C   0  0
   19.8826   -4.1435    0.0000 C   0  0
   20.7030   -4.2224    0.0000 C   0  0
   21.1825   -3.5500    0.0000 C   0  0
   20.8357   -2.7967    0.0000 C   0  0
   20.0162   -2.7215    0.0000 C   0  0
   18.3521   -4.7363    0.0000 O   0  0
   16.8550   -2.9097    0.0000 C   0  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  6  1  0
 20 21  1  0
  8 10  1  0
 21 22  2  0
 22 17  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 20 24  1  0
  1  2  2  0
 24 25  1  0
  5  1  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 26 28  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 29 32  1  0
 13 15  1  0
 32 33  2  0
  3  4  2  0
 33 34  1  0
  4 16  1  0
 34 35  2  0
  6  7  1  0
 35 36  1  0
 16 17  1  0
 36 37  2  0
 37 32  1  0
  7  8  1  0
 28 38  2  0
 17 18  2  0
 26 39  1  0
M  END

><pIC50 value against TTDS00008>
6.63827216398241

><pIC50 value against TTDC00110>
7.17392519729917

$$$$

          08180812472D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   11.4353   -6.6665    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6108   -6.6946    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3393   -3.8162    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3382   -4.6435    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0529   -5.0564    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7692   -4.6430    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7664   -3.8126    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0511   -3.4036    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6248   -3.4040    0.0000 F   0  0  0  0  0  0           0  0  0
   11.4793   -3.3975    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1952   -3.8072    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9080   -3.3921    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6239   -3.8018    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3369   -3.3867    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6270   -4.6267    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0528   -3.7964    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0530   -4.6214    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7681   -5.0311    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4820   -4.6159    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4762   -3.7867    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7604   -3.3809    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6234   -5.0554    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6227   -5.8803    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9100   -6.2943    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9090   -7.1184    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6236   -7.5323    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3382   -6.2932    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3453   -7.1205    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1344   -7.3695    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1229   -6.0308    0.0000 S   0  0  0  0  0  0           0  0  0
   12.2071   -4.6167    0.0000 S   0  0  0  0  0  0           0  0  0
   11.8707   -7.3678    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6944   -7.3401    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0831   -6.6113    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6419   -5.9093    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8197   -5.9405    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  1  2  1  0     0  0
 18 19  2  0     0  0
  7 10  1  0     0  0
 19 20  1  0     0  0
  5  6  2  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 10 11  1  0     0  0
  4 22  1  0     0  0
  3  4  2  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
 23 24  2  0     0  0
 11 31  2  0     0  0
 24 25  1  0     0  0
  6  7  1  0     0  0
 25 26  2  0     0  0
 26 28  1  0     0  0
 27 23  1  0     0  0
 27 28  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
  7  8  2  0     0  0
 28 29  1  0     0  0
 29  2  2  0     0  0
  2 30  1  0     0  0
 30 27  1  0     0  0
 13 15  2  0     0  0
  8  3  1  0     0  0
  1 32  2  0     0  0
 14 16  1  0     0  0
 32 33  1  0     0  0
  4  5  1  0     0  0
 33 34  2  0     0  0
 16 17  2  0     0  0
 34 35  1  0     0  0
  3  9  1  0     0  0
 35 36  2  0     0  0
 36  1  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.76955107862173

><pIC50 value against TTDC00110>
7.69897000433602

$$$$

  CDK    9/16/09,9:48

 21 23  0  0  0  0  0  0  0  0999 V2000
   13.6273   -5.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6260   -6.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3384   -6.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3365   -5.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0540   -5.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0531   -6.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661   -6.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4845   -6.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4854   -5.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7678   -5.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1974   -6.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9123   -6.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6236   -6.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3380   -6.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3406   -5.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6226   -5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9112   -5.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0549   -5.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9130   -5.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3325   -4.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0507   -6.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
  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 
 17 12  1  0  0  0  0 
  5 10  1  0  0  0  0 
 15 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1 19  1  0  0  0  0 
  7  8  2  0  0  0  0 
  4 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 14 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.06550154875643

><pIC50 value against TTDC00110>
6.11918640771921

$$$$

  SciTegic01161211252D

 44 49  0  0  0  0            999 V2000
    2.7497  -27.8652    0.0000 N   0  0
    3.4662  -27.4519    0.0000 C   0  0
    3.4633  -26.6213    0.0000 C   0  0
    2.7479  -26.2122    0.0000 C   0  0
    2.0349  -27.4523    0.0000 C   0  0
    2.0361  -26.6234    0.0000 C   0  0
    1.2482  -26.3661    0.0000 S   0  0
    0.7599  -27.0360    0.0000 C   0  0
    1.2462  -27.7072    0.0000 C   0  0
    2.7461  -25.3872    0.0000 O   0  0
    3.4597  -24.9731    0.0000 C   0  0
    4.1719  -25.3870    0.0000 C   0  0
    4.8850  -24.9736    0.0000 C   0  0
    4.8837  -24.1478    0.0000 C   0  0
    4.1633  -23.7370    0.0000 C   0  0
    3.4531  -24.1527    0.0000 C   0  0
    2.7358  -23.7453    0.0000 F   0  0
    5.5967  -23.7327    0.0000 N   0  0
    6.3126  -24.1427    0.0000 C   0  0
    7.0258  -23.7276    0.0000 C   0  0
    6.3155  -24.9677    0.0000 O   0  0
    7.8048  -23.9972    0.0000 C   0  0
    8.3010  -23.3381    0.0000 N   0  0
    7.8275  -22.6625    0.0000 N   0  0
    7.0387  -22.9041    0.0000 C   0  0
    9.1243  -23.3519    0.0000 C   0  0
    9.5240  -24.0749    0.0000 C   0  0
   10.3481  -24.0893    0.0000 C   0  0
   10.7735  -23.3814    0.0000 C   0  0
   10.3689  -22.6576    0.0000 C   0  0
    9.5461  -22.6467    0.0000 C   0  0
    8.0456  -24.7863    0.0000 C   0  0
    7.4826  -25.3893    0.0000 F   0  0
    8.8493  -24.9723    0.0000 F   0  0
    8.2542  -25.5792    0.0000 F   0  0
   -0.0618  -27.0346    0.0000 C   0  0
   -0.4726  -26.3178    0.0000 C   0  0
   -1.2969  -26.3163    0.0000 C   0  0
   -1.7112  -27.0307    0.0000 N   0  0
   -1.2953  -27.7482    0.0000 C   0  0
   -0.4725  -27.7462    0.0000 C   0  0
   -2.5362  -27.0306    0.0000 C   0  0
   -2.9488  -27.7450    0.0000 O   0  0
   -2.9486  -26.3161    0.0000 C   0  0
 19 21  2  0
 20 22  2  0
  4 10  1  0
  5  6  2  0
 10 11  1  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 11 12  2  0
  5  1  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 23 26  1  0
 14 15  1  0
 22 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  2  0
 32 34  1  0
 16 11  1  0
 32 35  1  0
  6  7  1  0
 16 17  1  0
 36 37  2  0
  7  8  1  0
 37 38  1  0
 14 18  1  0
 38 39  1  0
  8  9  2  0
 39 40  1  0
 18 19  1  0
 40 41  1  0
 41 36  1  0
  8 36  1  0
  9  5  1  0
 39 42  1  0
 19 20  1  0
 42 43  2  0
  4  6  1  0
 42 44  1  0
M  END

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDC00110>
7.30102999566398

$$$$

          08180812492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.5742  -14.2402    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5730  -15.0678    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2859  -15.4807    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2839  -13.8274    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0021  -14.2363    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0032  -15.0636    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7191  -15.4746    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4344  -15.0593    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4293  -14.2288    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7129  -13.8216    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8594  -13.8283    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8579  -15.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1440  -15.0658    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1453  -14.2414    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7082  -12.9966    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4203  -12.5800    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1325  -12.9922    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1182  -11.3422    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4095  -11.7604    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8401  -11.7504    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8428  -12.5765    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5557  -12.9848    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2703  -12.5716    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2675  -11.7456    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500  -11.3327    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5460  -10.5077    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8296  -10.0987    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2585  -10.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9749  -10.5008    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9753  -11.3305    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6910  -11.7395    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4045  -11.3236    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3977  -10.4943    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6816  -10.0891    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1214  -11.7316    0.0000 F   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  2  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 10 15  1  0     0  0
 31 32  2  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
  7  8  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDC00110>
5.95860731484178

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   16.9949   -4.8993    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3127   -9.8731    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3114  -10.7011    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0253  -11.1119    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0233   -9.4579    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7425   -9.8692    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7435  -10.6969    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4604  -11.1058    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1767  -10.6927    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1717   -9.8617    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4543   -9.4519    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6014   -9.4587    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6000  -11.1105    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8850  -10.6991    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8863   -9.8743    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4497   -8.6266    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1627   -8.2121    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8760   -8.6221    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8616   -6.9713    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1520   -7.3920    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5844   -7.3821    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5848   -8.2068    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2987   -8.6147    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0080   -8.2037    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0037   -7.3759    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2939   -6.9671    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2898   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9987   -5.7279    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5724   -5.7348    0.0000 O   0  0  0  0  0  0           0  0  0
   17.7084   -4.4809    0.0000 C   0  0  3  0  0  0           0  0  0
   18.5310   -4.4799    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1167   -3.7656    0.0000 C   0  0  0  0  0  0           0  0  0
 11 16  1  0     0  0
  2  3  2  0     0  0
 16 17  1  0     0  0
  8  9  2  0     0  0
 17 18  2  0     0  0
 18 22  1  0     0  0
  6  5  2  0     0  0
 21 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 17  1  0     0  0
  5  2  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 11  6  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
  2 12  1  0     0  0
 24 25  2  0     0  0
  3  4  1  0     0  0
 25 26  1  0     0  0
 26 21  2  0     0  0
  3 13  1  0     0  0
 26 27  1  0     0  0
  6  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 27 29  2  0     0  0
 28  1  1  0     0  0
  4  7  2  0     0  0
  1 30  1  0     0  0
 12 15  1  0     0  0
  7  8  1  0     0  0
 31 32  1  0     0  0
 31 30  1  0     0  0
 32 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.96

><pIC50 value against TTDC00110>
5.27572413039921

$$$$

          08180812492D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    8.7754  -28.5997    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7742  -29.4272    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4871  -29.8401    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4851  -28.1868    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2033  -28.5956    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2044  -29.4230    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9202  -29.8340    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6356  -29.4187    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6305  -28.5882    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9141  -28.1810    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0606  -28.1877    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0591  -29.8387    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3452  -29.4252    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3465  -28.6009    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9093  -27.3560    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6215  -26.9395    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3337  -27.3515    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3194  -25.7016    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6107  -26.1197    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0412  -26.1098    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0440  -26.9359    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7569  -27.3442    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4714  -26.9310    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4687  -26.1050    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7512  -25.6921    0.0000 N   0  0  3  0  0  0           0  0  0
   13.7472  -24.8671    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0308  -24.4581    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4597  -24.4512    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1761  -24.8603    0.0000 C   0  0  2  0  0  0           0  0  0
   15.8887  -24.4442    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6020  -24.8578    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3139  -24.4426    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3104  -23.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5889  -23.2079    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8800  -23.6255    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1802  -25.6852    0.0000 C   0  0  0  0  0  0           0  0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 10 15  1  0     0  0
 31 32  1  0     0  0
  1  2  2  0     0  0
 32 33  2  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
  7  8  2  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  2  0     0  0
 29 36  1  6     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00110>
6.33724216831843

$$$$

  CDK    6/4/10,11:42

 41 45  0  0  0  0  0  0  0  0999 V2000
   -0.1961  -19.3735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203  -18.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175  -18.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979  -17.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109  -18.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097  -18.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977  -17.8744    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859  -18.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997  -19.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109  -18.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941  -17.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791  -18.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803  -18.9498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960  -19.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484  -19.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997  -16.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138  -16.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297  -16.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428  -16.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414  -15.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210  -15.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109  -15.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056  -15.2541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544  -15.2431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704  -15.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834  -15.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993  -15.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123  -15.2331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282  -15.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293  -16.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444  -16.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6584  -16.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528  -15.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9371  -15.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022  -16.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733  -16.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603  -16.8931    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892  -16.8881    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667  -17.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320  -14.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146  -13.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
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 10 11  1  0  0  0  0 
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  1  2  2  0  0  0  0 
 24 25  1  0  0  0  0 
  5  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 12  2  0  0  0  0 
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 12 13  1  0  0  0  0 
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 13 14  1  0  0  0  0 
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 14 10  2  0  0  0  0 
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 31 32  2  0  0  0  0 
 13 15  1  0  0  0  0 
 32 33  1  0  0  0  0 
  3  4  2  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
  4 16  1  0  0  0  0 
 27 35  2  0  0  0  0 
  6  7  1  0  0  0  0 
 25 36  1  0  0  0  0 
 16 17  1  0  0  0  0 
 36 37  1  0  0  0  0 
  7  8  1  0  0  0  0 
 36 38  1  0  0  0  0 
 17 18  2  0  0  0  0 
 36 39  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 40 41  1  0  0  0  0 
 34 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDC00110>
6.07572071393812

$$$$

  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 TTDC00110>
5.48148606012211

$$$$

  SciTegic01161211242D

 38 42  0  0  0  0            999 V2000
   11.7736   -9.0916    0.0000 C   0  0
   11.7724   -9.9190    0.0000 C   0  0
   12.4872  -10.3319    0.0000 C   0  0
   13.2037   -9.9185    0.0000 C   0  0
   13.2008   -9.0880    0.0000 C   0  0
   12.4854   -8.6789    0.0000 C   0  0
   11.0590   -8.6793    0.0000 F   0  0
   13.9137   -8.6728    0.0000 N   0  0
   14.6297   -9.0826    0.0000 C   0  0
   15.3427   -8.6674    0.0000 C   0  0
   14.6329   -9.9076    0.0000 O   0  0
   16.0587   -9.0772    0.0000 C   0  0
   16.7716   -8.6620    0.0000 N   0  0
   16.0618   -9.9022    0.0000 O   0  0
   17.4876   -9.0718    0.0000 C   0  0
   17.4878   -9.8969    0.0000 C   0  0
   18.2030  -10.3066    0.0000 C   0  0
   18.9169   -9.8914    0.0000 C   0  0
   18.9111   -9.0621    0.0000 C   0  0
   18.1954   -8.6562    0.0000 C   0  0
   11.0576  -10.3309    0.0000 O   0  0
   11.0570  -11.1559    0.0000 C   0  0
   11.0557  -12.8044    0.0000 N   0  0
   11.7729  -12.3881    0.0000 C   0  0
   11.7704  -11.5652    0.0000 C   0  0
    9.5612  -12.6471    0.0000 C   0  0
   10.3411  -12.3905    0.0000 C   0  0
   10.3369  -11.5690    0.0000 C   0  0
    9.5536  -11.3204    0.0000 S   0  0
    9.0764  -11.9891    0.0000 C   0  0
    8.2514  -11.9954    0.0000 C   0  0
    7.8334  -11.2841    0.0000 O   0  0
    7.8443  -12.7130    0.0000 C   0  0
    7.0276  -12.8057    0.0000 N   0  0
    6.8622  -13.6140    0.0000 C   0  0
    7.5799  -14.0211    0.0000 C   0  0
    8.1886  -13.4643    0.0000 N   0  0
    6.4707  -12.1970    0.0000 C   0  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
  2 21  1  0
  2  3  1  0
 21 22  1  0
 22 28  2  0
  9 11  2  0
 27 23  2  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  2  0
 25 22  1  0
 27 28  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  1  7  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
 13 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 31 33  1  0
 33 34  1  0
  5  8  1  0
 16 17  1  0
 17 18  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 33  2  0
  8  9  1  0
 34 38  1  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDC00110>
7.44369749923271

$$$$

  SciTegic01161211233D

 46 52  0  0  0  0            999 V2000
    1.4122  -17.6152    0.0000 N   0  0
    2.1287  -17.2019    0.0000 C   0  0
    2.1258  -16.3713    0.0000 C   0  0
    1.4104  -15.9622    0.0000 C   0  0
    0.6974  -17.2023    0.0000 C   0  0
    0.6940  -16.3734    0.0000 C   0  0
   -0.0953  -16.1205    0.0000 S   0  0
   -0.5799  -16.7931    0.0000 C   0  0
   -0.0899  -17.4616    0.0000 C   0  0
    1.4097  -15.1372    0.0000 O   0  0
    2.1239  -14.7241    0.0000 C   0  0
    2.8360  -15.1364    0.0000 C   0  0
    3.5496  -14.7240    0.0000 C   0  0
    3.5494  -13.8981    0.0000 C   0  0
    2.8295  -13.4864    0.0000 C   0  0
    2.1188  -13.9011    0.0000 C   0  0
    1.4022  -13.4925    0.0000 F   0  0
    4.2630  -13.4841    0.0000 N   0  0
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    5.6919  -13.4810    0.0000 N   0  0
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    6.4450  -13.8172    0.0000 C   0  0
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    6.5816  -12.4893    0.0000 C   0  0
    5.7751  -12.6626    0.0000 C   0  0
    7.8164  -13.2874    0.0000 C   0  0
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    9.4560  -13.4583    0.0000 C   0  0
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    8.2958  -12.6214    0.0000 C   0  0
    6.6170  -14.6240    0.0000 O   0  0
   -1.4049  -16.7965    0.0000 C   0  0
   -1.8155  -16.0806    0.0000 C   0  0
   -3.0503  -16.7963    0.0000 C   0  0
   -2.6361  -17.5109    0.0000 C   0  0
   -2.6369  -16.0820    0.0000 C   0  0
   -1.8085  -17.5112    0.0000 C   0  0
   -3.8753  -16.7966    0.0000 C   0  0
   -4.2876  -17.5112    0.0000 N   0  0
   -5.1103  -17.5050    0.0000 C   0  0
   -5.5225  -18.2155    0.0000 C   0  0
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   -4.2873  -18.9340    0.0000 C   0  0
   -3.8706  -18.2189    0.0000 C   0  0
   -5.5283  -19.6453    0.0000 C   0  0
  4 10  1  0
  5  6  2  0
 10 11  1  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
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 11 12  2  0
 23 26  1  0
  5  1  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 14 15  1  0
 22 32  2  0
  3  4  2  0
  8 33  1  0
 33 34  2  0
 15 16  2  0
 35 36  1  0
 16 11  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 33 38  1  0
 34 37  1  0
 37 35  2  0
 36 38  2  0
 14 18  1  0
 35 39  1  0
  8  9  2  0
 39 40  1  0
 40 41  1  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 19 21  2  0
 40 45  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 20 22  1  0
 43 46  1  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDC00110>
7.53760200210104

$$$$

  Mrv0541 04051115152D          

 50 54  0  0  0  0            999 V2000
    0.4524   -0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  8  7  1  0  0  0  0
 21  8  2  0  0  0  0
 17  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 16  1  0  0  0  0
 12 33  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 23 22  1  0  0  0  0
 23 28  2  0  0  0  0
 23 24  1  0  0  0  0
 24 30  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 32 31  1  0  0  0  0
 37 34  1  0  0  0  0
 36 35  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  0  0  0  0
 41 48  1  0  0  0  0
 43 42  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 50 45  1  0  0  0  0
 46 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.85387196432176

><pIC50 value against TTDC00110>
5.61978875828839

$$$$

          08180812492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -4.4703  -28.6823    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4716  -29.5098    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7586  -29.9228    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7605  -28.2695    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0425  -28.6782    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0414  -29.5057    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3255  -29.9166    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6101  -29.5014    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6151  -28.6709    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3317  -28.2637    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1851  -28.2704    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1866  -29.9213    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.9005  -29.5079    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8993  -28.6835    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3363  -27.4387    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6241  -27.0221    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9119  -27.4341    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9263  -25.7843    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6350  -26.2024    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2045  -26.1925    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2016  -27.0186    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5112  -27.4269    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2258  -27.0136    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2230  -26.1876    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5056  -25.7747    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5016  -24.9497    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2149  -24.5407    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2141  -24.5338    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9305  -24.9429    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6430  -24.5269    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3563  -24.9405    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0683  -24.5252    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0648  -23.6993    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3433  -23.2905    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6343  -23.7081    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 10 15  1  0     0  0
 31 32  1  0     0  0
  1  2  2  0     0  0
 32 33  2  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
  7  8  2  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.28

><pIC50 value against TTDC00110>
5.79588001734407

$$$$

          08180812472D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    7.9644   -9.0199    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9633   -9.8472    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6780  -10.2600    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3944   -9.8467    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3916   -9.0163    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6762   -8.6071    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -8.6076    0.0000 F   0  0  0  0  0  0           0  0  0
   10.1044   -8.6011    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8203   -9.0109    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5332   -8.5957    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8234   -9.8358    0.0000 S   0  0  0  0  0  0           0  0  0
   12.2491   -9.0055    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9620   -8.5903    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2522   -9.8304    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6779   -9.0001    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6781   -9.8251    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3933  -10.2348    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1071   -9.8196    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1013   -8.9904    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3856   -8.5844    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2486  -10.2591    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2479  -11.0840    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5352  -11.4980    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5342  -12.3221    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2488  -12.7359    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9633  -11.4969    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9704  -12.3242    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7595  -12.5731    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2401  -11.8995    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7480  -11.2345    0.0000 S   0  0  0  0  0  0           0  0  0
   10.0650  -11.8924    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4836  -12.6032    0.0000 N   0  0  3  0  0  0           0  0  0
   10.4713  -11.1745    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0773  -13.3212    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3085  -12.5961    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  9 10  1  0     0  0
  2 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
 24 25  2  0     0  0
 25 27  1  0     0  0
 26 22  1  0     0  0
 26 27  2  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 12 14  2  0     0  0
  1  7  1  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
 13 15  1  0     0  0
 29 31  1  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 31 33  2  0     0  0
  5  8  1  0     0  0
 32 34  1  0     0  0
 16 17  1  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.72124639904717

><pIC50 value against TTDC00110>
7.31875876262441

$$$$

  CDK    9/16/09,9:55

 31 35  0  0  0  0  0  0  0  0999 V2000
   -0.0821   -5.3017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -6.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240   -6.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -5.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -4.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -4.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926   -5.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -6.0944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -4.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -5.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414   -5.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -6.3175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -5.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070   -5.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -4.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -3.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -6.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -6.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -7.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332   -7.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -8.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -8.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -8.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275   -8.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -9.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -9.4405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414   -8.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619   -8.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082   -9.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278  -10.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010  -10.1396    0.0000 C   0  0  0  0  0  0  0  0  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 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4  7  1  0  0  0  0 
 10 15  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 31  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDC00110>
7.07058107428571

$$$$

  SciTegic01161211263D

 49 55  0  0  0  0            999 V2000
   18.6331  -14.4319    0.0000 N   0  0
   19.3495  -14.0185    0.0000 C   0  0
   19.3466  -13.1880    0.0000 C   0  0
   18.6313  -12.7789    0.0000 C   0  0
   17.9182  -14.0190    0.0000 C   0  0
   17.9149  -13.1901    0.0000 C   0  0
   17.1255  -12.9371    0.0000 S   0  0
   16.6409  -13.6097    0.0000 C   0  0
   17.1310  -14.2783    0.0000 C   0  0
   18.6306  -11.9539    0.0000 O   0  0
   19.3447  -11.5408    0.0000 C   0  0
   20.0568  -11.9530    0.0000 C   0  0
   20.7704  -11.5407    0.0000 C   0  0
   20.7702  -10.7148    0.0000 C   0  0
   20.0504  -10.3030    0.0000 C   0  0
   19.3397  -10.7178    0.0000 C   0  0
   18.6230  -10.3091    0.0000 F   0  0
   21.4838  -10.3008    0.0000 N   0  0
   22.1992  -10.7117    0.0000 C   0  0
   22.9127  -10.2977    0.0000 N   0  0
   22.2009  -11.5367    0.0000 O   0  0
   23.6658  -10.6338    0.0000 C   0  0
   24.2165  -10.0196    0.0000 N   0  0
   23.8025   -9.3059    0.0000 C   0  0
   22.9959   -9.4793    0.0000 C   0  0
   25.0372  -10.1040    0.0000 C   0  0
   25.3726  -10.8591    0.0000 C   0  0
   26.1925  -10.9439    0.0000 C   0  0
   26.6768  -10.2749    0.0000 C   0  0
   26.3355   -9.5192    0.0000 C   0  0
   25.5166   -9.4381    0.0000 C   0  0
   23.8378  -11.4407    0.0000 O   0  0
   15.8160  -13.6131    0.0000 C   0  0
   15.4054  -12.8973    0.0000 C   0  0
   14.1705  -13.6130    0.0000 C   0  0
   14.5847  -14.3276    0.0000 C   0  0
   14.5840  -12.8987    0.0000 C   0  0
   15.4124  -14.3279    0.0000 C   0  0
   13.3455  -13.6133    0.0000 C   0  0
   12.9333  -14.3279    0.0000 N   0  0
   12.1105  -14.3217    0.0000 C   0  0
   11.6983  -15.0322    0.0000 C   0  0
   12.1075  -15.7489    0.0000 N   0  0
   12.9335  -15.7507    0.0000 C   0  0
   13.3502  -15.0356    0.0000 C   0  0
   11.6926  -16.4620    0.0000 C   0  0
   10.8676  -16.4591    0.0000 N   0  0
   12.1026  -17.1779    0.0000 O   0  0
   10.4576  -15.7433    0.0000 C   0  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 11 12  2  0
 23 26  1  0
  5  1  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 14 15  1  0
 22 32  2  0
  3  4  2  0
  8 33  1  0
 33 34  2  0
 15 16  2  0
 35 36  1  0
 16 11  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 33 38  1  0
 34 37  1  0
 37 35  2  0
 36 38  2  0
 14 18  1  0
 35 39  1  0
  8  9  2  0
 39 40  1  0
 40 41  1  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 19 21  2  0
 40 45  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 20 22  1  0
 43 46  1  0
  4 10  1  0
 46 47  1  0
  5  6  2  0
 46 48  2  0
 10 11  1  0
 47 49  1  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDC00110>
7.79588001734407

$$$$

          08180812472D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    8.9361  -21.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9349  -22.2523    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6497  -22.6652    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3662  -22.2519    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3633  -21.4213    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6479  -21.0122    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2215  -21.0126    0.0000 F   0  0  0  0  0  0           0  0  0
   11.0762  -21.0061    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7922  -21.4159    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5052  -21.0008    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7954  -22.2409    0.0000 S   0  0  0  0  0  0           0  0  0
   13.2212  -21.4106    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9341  -20.9954    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2243  -22.2356    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6501  -21.4052    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6503  -22.2303    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3655  -22.6400    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0794  -22.2247    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0736  -21.3955    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3579  -20.9895    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2201  -22.6643    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2195  -23.4893    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5066  -23.9032    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5056  -24.7275    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2203  -25.1414    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9350  -23.9021    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9421  -24.7295    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7312  -24.9785    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2119  -24.3049    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7197  -23.6397    0.0000 S   0  0  0  0  0  0           0  0  0
   11.0368  -24.2977    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5269  -24.9566    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3093  -24.6949    0.0000 N   0  0  3  0  0  0           0  0  0
   12.3021  -23.8699    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5153  -23.6218    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9809  -25.1740    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9017  -25.9952    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  9 10  1  0     0  0
  2 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
 24 25  2  0     0  0
 25 27  1  0     0  0
 26 22  1  0     0  0
 26 27  2  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 12 14  2  0     0  0
  1  7  1  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
 13 15  1  0     0  0
 29 31  1  0     0  0
 31 32  2  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  5  8  1  0     0  0
 16 17  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  2  0     0  0
 35 31  1  0     0  0
 33 36  1  0     0  0
 17 18  2  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDC00110>
7.65757731917779

$$$$

          08180812472D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   10.4944  -15.0541    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4932  -15.8815    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2081  -16.2944    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9245  -15.8810    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9216  -15.0505    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2063  -14.6414    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7798  -14.6418    0.0000 F   0  0  0  0  0  0           0  0  0
   12.6346  -14.6353    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3506  -15.0451    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0635  -14.6299    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3537  -15.8701    0.0000 S   0  0  0  0  0  0           0  0  0
   14.7795  -15.0397    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4924  -14.6245    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7826  -15.8647    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2084  -15.0343    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2087  -15.8594    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9238  -16.2691    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6377  -15.8539    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6320  -15.0246    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9162  -14.6187    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7784  -16.2934    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7778  -17.1184    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0650  -17.5324    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0640  -18.3566    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7786  -18.7705    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4933  -17.5313    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5004  -18.3587    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2895  -18.6077    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7702  -17.9340    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2780  -17.2689    0.0000 S   0  0  0  0  0  0           0  0  0
   12.5952  -17.9269    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0138  -18.6378    0.0000 N   0  0  3  0  0  0           0  0  0
   13.0015  -17.2089    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6857  -19.3931    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3035  -19.9398    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0144  -19.5211    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8358  -18.7157    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  9 10  1  0     0  0
  2 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
 24 25  2  0     0  0
 25 27  1  0     0  0
 26 22  1  0     0  0
 26 27  2  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 12 14  2  0     0  0
  1  7  1  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
 13 15  1  0     0  0
 29 31  1  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 31 33  2  0     0  0
 32 34  1  0     0  0
  5  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDC00110>
7.26760624017703

$$$$

          08180812472D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -0.6598   -0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6609   -0.9898    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0539   -1.4027    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0521    0.2503    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7675   -0.1588    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7677   -0.9853    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5538   -1.2404    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0395   -0.5716    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5534    0.0967    0.0000 S   0  0  0  0  0  0           0  0  0
    0.0496    1.0753    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7629    1.4899    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4764    1.0772    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1892    1.4911    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1872    2.3170    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4664    2.7272    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7566    2.3109    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0392    2.7182    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8998    2.7326    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6161    2.3232    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3288    2.7387    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6196    1.4982    0.0000 S   0  0  0  0  0  0           0  0  0
    5.0450    2.3293    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7577    2.7449    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0486    1.5043    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4739    2.3355    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4758    1.5073    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1912    1.0979    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9049    1.5136    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8986    2.3428    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1827    2.7484    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 14 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  4 10  1  0     0  0
 20 22  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 22 24  2  0     0  0
 23 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.94538694544311

><pIC50 value against TTDC00110>
6.93554201077308

$$$$

  SciTegic01161211232D

 43 48  0  0  0  0            999 V2000
   10.7997    0.5931    0.0000 C   0  0
   11.5162    1.0065    0.0000 C   0  0
   11.5133    1.8370    0.0000 C   0  0
   10.7979    2.2461    0.0000 C   0  0
   10.0849    1.0060    0.0000 C   0  0
   10.0862    1.8349    0.0000 C   0  0
    9.2982    2.0923    0.0000 N   0  0
    8.8099    1.4224    0.0000 C   0  0
    9.2962    0.7511    0.0000 C   0  0
    7.9849    1.4236    0.0000 O   0  0
    9.0401   -0.0331    0.0000 C   0  0
    8.2532   -0.2796    0.0000 C   0  0
    7.5882    0.2095    0.0000 N   0  0
    6.9157   -0.2685    0.0000 C   0  0
    7.1627   -1.0558    0.0000 C   0  0
    7.9874   -1.0643    0.0000 C   0  0
    6.1338   -0.0054    0.0000 C   0  0
    8.4647   -1.7372    0.0000 C   0  0
    6.7479   -1.7689    0.0000 C   0  0
    5.9229   -1.7663    0.0000 N   0  0
    7.1581   -2.4847    0.0000 O   0  0
    5.4381   -1.1016    0.0000 C   0  0
    4.6527   -1.3540    0.0000 C   0  0
    4.6500   -2.1791    0.0000 C   0  0
    5.4338   -2.4364    0.0000 C   0  0  2  0  0  0
    5.6868   -3.2217    0.0000 C   0  0
    5.1331   -3.8333    0.0000 N   0  0
    4.3168   -3.7500    0.0000 C   0  0
    3.9793   -4.5028    0.0000 C   0  0
    4.5910   -5.0564    0.0000 C   0  0
    5.3064   -4.6457    0.0000 C   0  0
   12.2313    0.5951    0.0000 S   0  0
   12.9451    1.0087    0.0000 C   0  0
   13.6602    0.5973    0.0000 C   0  0
   13.6568   -0.2261    0.0000 C   0  0
   14.3711   -0.6374    0.0000 C   0  0
   15.0859   -0.2237    0.0000 C   0  0
   15.0820    0.6056    0.0000 C   0  0
   14.3671    1.0131    0.0000 C   0  0
   14.3616    1.8381    0.0000 Cl  0  0
   12.9418   -0.6375    0.0000 Cl  0  0
   11.6417    0.0125    0.0000 O   0  0
   12.8125    0.0125    0.0000 O   0  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  8 10  2  0
  5  6  2  0
  9 11  2  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 11 12  1  0
 25 26  1  1
 12 13  1  0
 26 27  1  0
 27 28  1  0
  5  1  1  0
  2  3  1  0
  3  4  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 13 14  1  0
  2 32  1  0
 14 15  2  0
 32 33  1  0
 15 16  1  0
 33 34  1  0
 16 12  2  0
 34 35  2  0
  6  7  1  0
 35 36  1  0
 14 17  1  0
 36 37  2  0
  7  8  1  0
 37 38  1  0
 16 18  1  0
 38 39  2  0
 39 34  1  0
  8  9  1  0
 39 40  1  0
 15 19  1  0
 35 41  1  0
  9  5  1  0
 32 42  2  0
 19 20  1  0
 32 43  2  0
M  END

><pIC50 value against TTDS00008>
6.69897000433602

><pIC50 value against TTDC00110>
8.04575749056067

$$$$

  SciTegic01311317052D

 33 36  0  0  0  0            999 V2000
    8.5361    0.2584    0.0000 C   0  0
    8.5349   -0.5690    0.0000 C   0  0
    9.2497   -0.9819    0.0000 N   0  0
    9.2479    0.6711    0.0000 C   0  0
    9.9633    0.2620    0.0000 C   0  0
    9.9636   -0.5644    0.0000 C   0  0
   10.7497   -0.8196    0.0000 C   0  0
   11.2353   -0.1508    0.0000 C   0  0
   10.7492    0.5176    0.0000 S   0  0
    9.2455    1.4961    0.0000 O   0  0
    9.9587    1.9108    0.0000 C   0  0
   10.6723    1.4980    0.0000 C   0  0
   11.3850    1.9119    0.0000 C   0  0
   11.3830    2.7378    0.0000 C   0  0
   10.6623    3.1480    0.0000 C   0  0
    9.9525    2.7317    0.0000 C   0  0
    9.2350    3.1390    0.0000 F   0  0
   12.0957    3.1534    0.0000 N   0  0
   12.8119    2.7440    0.0000 C   0  0
   13.5246    3.1596    0.0000 N   0  0
   12.8155    1.9190    0.0000 S   0  0
   14.2409    2.7502    0.0000 C   0  0
   14.9535    3.1657    0.0000 C   0  0
   14.2444    1.9252    0.0000 O   0  0
   15.6698    2.7563    0.0000 C   0  0
   15.6716    1.9281    0.0000 C   0  0
   16.3870    1.5188    0.0000 C   0  0
   17.1007    1.9344    0.0000 C   0  0
   17.0945    2.7636    0.0000 C   0  0
   16.3785    3.1692    0.0000 C   0  0
   12.0603   -0.1505    0.0000 C   0  0
   12.4731   -0.8648    0.0000 C   0  0
   12.4725    0.5641    0.0000 O   0  0
 15 16  2  0
 16 11  1  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 14 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  2  0
  4 10  1  0
 20 22  1  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 22 24  2  0
 23 25  1  0
 11 12  2  0
 25 26  2  0
  2  3  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
  3  6  2  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
 30 25  1  0
  1  2  2  0
  8 31  1  0
 14 15  1  0
 31 32  1  0
  5  4  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00008>
6.25103713874384

><pIC50 value against TTDC00110>
6.87942606879415

$$$$

          08180812472D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    7.2902   -5.5541    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2891   -6.3815    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0039   -6.7944    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0021   -5.1414    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7175   -5.5505    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7177   -6.3769    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5038   -6.6321    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9895   -5.9633    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5034   -5.2949    0.0000 S   0  0  0  0  0  0           0  0  0
    7.9996   -4.3164    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7129   -3.9017    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4264   -4.3145    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1392   -3.9006    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1372   -3.0747    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4164   -2.6645    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7066   -3.0808    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9892   -2.6735    0.0000 F   0  0  0  0  0  0           0  0  0
   10.8498   -2.6591    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5661   -3.0685    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2788   -2.6529    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5696   -3.8935    0.0000 S   0  0  0  0  0  0           0  0  0
   12.9950   -3.0623    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7077   -2.6468    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9986   -3.8873    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4239   -3.0562    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4258   -3.8844    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1412   -4.2937    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8549   -3.8781    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8486   -3.0489    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1327   -2.6433    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8145   -5.9630    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2267   -5.2484    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2272   -6.6773    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8150   -7.3919    0.0000 C   0  0  0  0  0  0           0  0  0
 16 11  1  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 14 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  4 10  1  0     0  0
 20 22  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 22 24  2  0     0  0
 23 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  1  2  2  0     0  0
  8 31  1  0     0  0
 14 15  1  0     0  0
 31 32  2  0     0  0
  5  4  2  0     0  0
 31 33  1  0     0  0
 15 16  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.04575749056067

><pIC50 value against TTDC00110>
6.94692155651658

$$$$

  SciTegic01161211242D

 42 46  0  0  0  0            999 V2000
    0.9152    0.6125    0.0000 C   0  0
    0.9141   -0.2148    0.0000 C   0  0
    1.6289   -0.6277    0.0000 C   0  0
    2.3453   -0.2144    0.0000 C   0  0
    2.3425    0.6162    0.0000 C   0  0
    1.6271    1.0253    0.0000 C   0  0
    0.2007    1.0249    0.0000 F   0  0
    3.0554    1.0314    0.0000 N   0  0
    3.7714    0.6216    0.0000 C   0  0
    4.4843    1.0367    0.0000 C   0  0
    3.7745   -0.2034    0.0000 O   0  0
    5.2003    0.6269    0.0000 C   0  0
    5.9133    1.0421    0.0000 N   0  0
    5.2034   -0.1981    0.0000 O   0  0
    6.6293    0.6323    0.0000 C   0  0
    6.6295   -0.1928    0.0000 C   0  0
    7.3447   -0.6025    0.0000 C   0  0
    8.0586   -0.1872    0.0000 C   0  0
    8.0528    0.6420    0.0000 C   0  0
    7.3370    1.0480    0.0000 C   0  0
    0.1993   -0.6268    0.0000 O   0  0
    0.1986   -1.4518    0.0000 C   0  0
    0.1974   -3.1003    0.0000 N   0  0
    0.9146   -2.6839    0.0000 C   0  0
    0.9120   -1.8610    0.0000 C   0  0
   -1.2971   -2.9429    0.0000 C   0  0
   -0.5173   -2.6864    0.0000 C   0  0
   -0.5214   -1.8648    0.0000 C   0  0
   -1.3047   -1.6162    0.0000 S   0  0
   -1.7820   -2.2850    0.0000 C   0  0
   -2.6069   -2.2912    0.0000 C   0  0
   -3.0249   -1.5799    0.0000 O   0  0
   -3.0140   -3.0088    0.0000 C   0  0
   -3.8307   -3.1016    0.0000 N   0  0
   -3.9961   -3.9098    0.0000 C   0  0
   -3.2785   -4.3170    0.0000 N   0  0
   -2.6697   -3.7601    0.0000 C   0  0
   -3.2682   -5.1419    0.0000 C   0  0
   -3.9775   -5.5633    0.0000 C   0  0
   -3.9672   -6.3882    0.0000 N   0  0
   -4.6765   -6.8096    0.0000 C   0  0
   -3.2476   -6.7918    0.0000 C   0  0
  9 10  1  0
  2 21  1  0
  2  3  1  0
 21 22  1  0
 22 28  2  0
  9 11  2  0
 27 23  2  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  2  0
 25 22  1  0
 27 28  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  1  7  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
 13 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 31 33  1  0
 33 34  1  0
  5  8  1  0
 16 17  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 33  2  0
 17 18  2  0
  8  9  1  0
 36 38  1  0
 18 19  1  0
 38 39  1  0
  4  5  1  0
 39 40  1  0
 19 20  2  0
 40 41  1  0
 20 15  1  0
 40 42  1  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDC00110>
7.69897000433602

$$$$

  SciTegic01161211252D

 39 43  0  0  0  0            999 V2000
   13.2831   -0.4610    0.0000 N   0  0
   13.9995   -0.0477    0.0000 C   0  0
   13.9966    0.7828    0.0000 C   0  0
   13.2813    1.1920    0.0000 C   0  0
   12.5682   -0.0482    0.0000 C   0  0
   12.5695    0.7808    0.0000 C   0  0
   11.7815    1.0381    0.0000 S   0  0
   11.2932    0.3682    0.0000 C   0  0
   11.7795   -0.3031    0.0000 C   0  0
   10.4690    0.3735    0.0000 C   0  0
    9.9851    1.0416    0.0000 N   0  0
    9.2001    0.7878    0.0000 C   0  0
    9.1989   -0.0373    0.0000 N   0  0
    9.9831   -0.2932    0.0000 C   0  0
   13.2794    2.0170    0.0000 O   0  0
   13.9930    2.4310    0.0000 C   0  0
   14.7053    2.0171    0.0000 C   0  0
   15.4184    2.4305    0.0000 C   0  0
   15.4170    3.2564    0.0000 C   0  0
   14.6966    3.6672    0.0000 C   0  0
   13.9865    3.2514    0.0000 C   0  0
   13.2691    3.6589    0.0000 F   0  0
    8.5308   -0.5213    0.0000 C   0  0
   16.1300    3.6714    0.0000 N   0  0
   16.8459    3.2614    0.0000 C   0  0
   16.8488    2.4365    0.0000 C   0  0
   16.1358    2.0215    0.0000 F   0  0
   17.5647    2.0264    0.0000 F   0  0
   16.8417    1.6125    0.0000 F   0  0
   17.5589    3.6765    0.0000 C   0  0
   18.2748    3.2665    0.0000 C   0  0
   18.9879    3.6815    0.0000 N   0  0
   18.2777    2.4415    0.0000 O   0  0
   19.7038    3.2715    0.0000 C   0  0
   19.7043    2.4489    0.0000 C   0  0
   20.4193    2.0390    0.0000 C   0  0
   21.1334    2.4541    0.0000 C   0  0
   21.1278    3.2833    0.0000 C   0  0
   20.4121    3.6895    0.0000 C   0  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 10 11  1  0
 20 21  2  0
 21 16  1  0
  4  6  1  0
 21 22  1  0
  5  6  2  0
 13 23  1  0
  1  2  2  0
 19 24  1  0
  5  1  1  0
 24 25  1  0
  2  3  1  0
 25 26  1  0
 11 12  2  0
 26 27  1  0
 12 13  1  0
 26 28  1  0
 13 14  1  0
 26 29  1  0
 14 10  2  0
 25 30  1  0
  8 10  1  0
 30 31  1  0
 31 32  1  0
  4 15  1  0
 31 33  2  0
  3  4  2  0
 32 34  1  0
 15 16  1  0
 34 35  2  0
  6  7  1  0
 35 36  1  0
 16 17  2  0
 36 37  2  0
  7  8  1  0
 37 38  1  0
 17 18  1  0
 38 39  2  0
 39 34  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00110>
6.92081875395237

$$$$

  SciTegic01161211233D

 39 44  0  0  0  0            999 V2000
   12.0539  -14.6485    0.0000 N   0  0
   12.7703  -14.2352    0.0000 C   0  0
   12.7675  -13.4047    0.0000 C   0  0
   12.0521  -12.9955    0.0000 C   0  0
   11.3391  -14.2357    0.0000 C   0  0
   11.3357  -13.4068    0.0000 C   0  0
   10.5463  -13.1538    0.0000 S   0  0
   10.0618  -13.8264    0.0000 C   0  0
   10.5518  -14.4949    0.0000 C   0  0
    9.2368  -13.8298    0.0000 C   0  0
    8.7481  -13.1642    0.0000 N   0  0
    7.9645  -13.4224    0.0000 C   0  0
    7.9679  -14.2474    0.0000 N   0  0
    8.7536  -14.4990    0.0000 C   0  0
    7.3025  -14.7351    0.0000 C   0  0
   12.0514  -12.1705    0.0000 O   0  0
   12.7656  -11.7574    0.0000 C   0  0
   13.4776  -12.1697    0.0000 C   0  0
   14.1913  -11.7573    0.0000 C   0  0
   14.1910  -10.9314    0.0000 C   0  0
   13.4712  -10.5197    0.0000 C   0  0
   12.7605  -10.9345    0.0000 C   0  0
   12.0438  -10.5258    0.0000 F   0  0
   14.9046  -10.5174    0.0000 N   0  0
   15.6200  -10.9284    0.0000 C   0  0
   16.3336  -10.5144    0.0000 N   0  0
   15.6217  -11.7534    0.0000 O   0  0
   17.0866  -10.8505    0.0000 C   0  0
   17.6374  -10.2362    0.0000 N   0  0
   17.2233   -9.5226    0.0000 C   0  0
   16.4168   -9.6960    0.0000 C   0  0
   18.4580  -10.3207    0.0000 C   0  0
   18.7934  -11.0758    0.0000 C   0  0
   19.6133  -11.1605    0.0000 C   0  0
   20.0977  -10.4916    0.0000 C   0  0
   19.7563   -9.7358    0.0000 C   0  0
   18.9375   -9.6547    0.0000 C   0  0
   17.2587  -11.6574    0.0000 O   0  0
    6.5475  -14.4027    0.0000 C   0  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  6  1  0
 20 21  1  0
  8 10  1  0
 21 22  2  0
 22 17  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 20 24  1  0
  1  2  2  0
 24 25  1  0
  5  1  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 26 28  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 29 32  1  0
 13 15  1  0
 32 33  2  0
  3  4  2  0
 33 34  1  0
  4 16  1  0
 34 35  2  0
  6  7  1  0
 35 36  1  0
 16 17  1  0
 36 37  2  0
 37 32  1  0
  7  8  1  0
 28 38  2  0
 17 18  2  0
 15 39  1  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDC00110>
7.60205999132796

$$$$
