
  SciTegic07061118172D

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

><pIC50 value against TTDS00247>
6.65757731917779

><pIC50 value against TTDS00090>
7.09691001300806

$$$$

  SciTegic07061118172D

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

><pIC50 value against TTDS00247>
6.31875876262441

><pIC50 value against TTDS00090>
6.38721614328026

$$$$

  SciTegic07061118172D

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

><pIC50 value against TTDS00247>
6.52287874528034

><pIC50 value against TTDS00090>
7.09691001300806

$$$$

  Mrv0541 04051115152D          

 26 30  0  0  0  0            999 V2000
   -0.0881    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    0.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -0.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447    1.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167    0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    0.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915   -0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    0.7242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.9245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 20  1  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
 21  3  2  0  0  0  0
  4  6  1  0  0  0  0
 23  4  1  0  0  0  0
  5  6  2  0  0  0  0
  7  5  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 16 12  1  0  0  0  0
 14 13  1  0  0  0  0
 21 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  0  0  0  0
 26 25  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.60205999132796

><pIC50 value against TTDS00090>
8.69897000433602

$$$$

  SciTegic07061118172D

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

><pIC50 value against TTDS00247>
5.92081875395237

><pIC50 value against TTDS00090>
7.69897000433602

$$$$

  SciTegic01181116592D

 23 25  0  0  0  0            999 V2000
   14.7861    0.0917    0.0000 C   0  0
   14.7849   -0.7357    0.0000 C   0  0
   15.4997   -1.1485    0.0000 C   0  0
   16.2162   -0.7352    0.0000 C   0  0
   16.2133    0.0953    0.0000 C   0  0
   15.4979    0.5045    0.0000 C   0  0
   14.0715    0.5041    0.0000 N   0  0
   13.3844    0.0474    0.0000 C   0  0
   12.6157    0.3376    0.0000 O   0  0
   12.1034   -0.3091    0.0000 C   0  0
   12.5601   -0.9962    0.0000 C   0  0
   13.3546   -0.7740    0.0000 N   0  0
   16.9313   -1.1466    0.0000 S   0  0
   17.6451   -0.7329    0.0000 N   0  0
   16.5125   -1.8583    0.0000 O   0  0
   17.1417   -1.9417    0.0000 O   0  0
   11.2835   -0.2748    0.0000 C   0  0
   10.9018    0.4579    0.0000 C   0  0
   10.0783    0.4925    0.0000 N   0  0
    9.6355   -0.2046    0.0000 C   0  0
   10.0222   -0.9382    0.0000 C   0  0
   10.8445   -0.9693    0.0000 C   0  0
    8.8112   -0.1714    0.0000 O   0  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
  6  1  1  0
  4 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 13 16  2  0
  7  8  1  0
  8  9  1  0
 17 18  2  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
 22 17  1  0
 10 17  1  0
  9 10  1  0
 20 23  2  0
M  END

><pIC50 value against TTDS00247>
5.08618614761628

><pIC50 value against TTDS00090>
6.92081875395237

$$$$

  CDK    6/4/10,11:41

 31 36  0  0  0  0  0  0  0  0999 V2000
    8.5237   -3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9170   -2.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790   -1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551   -1.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982   -3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630   -2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028   -3.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666   -3.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8685   -1.0475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643   -4.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570   -4.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -5.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -5.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -6.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890   -5.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -4.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -4.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -4.4683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -3.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026   -3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -2.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832   -1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -1.9014    0.0000 N   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 
  3 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  1  0  0  0  0 
  3  4  2  0  0  0  0 
 11 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 18 17  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 18  1  0  0  0  0 
 17 14  1  0  0  0  0 
 21 23  1  0  0  0  0 
 24 25  2  0  0  0  0 
 18 19  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 28  2  0  0  0  0 
 27 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 27 28  1  0  0  0  0 
 15 16  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  1  0  0  0  0 
 16 19  2  0  0  0  0 
 25  7  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.21467016498923

><pIC50 value against TTDS00090>
5.22914798835786

$$$$

  SciTegic07061118172D

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

><pIC50 value against TTDS00247>
6.55284196865778

><pIC50 value against TTDS00090>
6.85387196432176

$$$$

  CDK    9/16/09,9:48

 30 34  0  0  0  0  0  0  0  0999 V2000
    1.4653   -4.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -5.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -5.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -4.3258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -5.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894   -5.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815   -4.0644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528   -3.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -3.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -2.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   -3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   -3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -4.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904   -2.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -3.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -3.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326   -4.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -3.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576   -4.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -5.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -5.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -5.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   -6.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -6.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577   -7.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -7.7583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -7.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  1 10  1  0  0  0  0 
  5  4  1  0  0  0  0 
 13 16  1  0  0  0  0 
  6  7  2  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  2  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 24  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 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
 25 26  2  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  1  0  0  0  0 
 27 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  7 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.30102999566398

><pIC50 value against TTDS00090>
9

$$$$

          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 TTDS00247>
6.33441900898205

><pIC50 value against TTDS00090>
7.72124639904717

$$$$

  SciTegic01161211232D

 26 29  0  0  0  0            999 V2000
   -5.8590  -17.9252    0.0000 C   0  0
   -5.8603  -18.7528    0.0000 C   0  0
   -5.1473  -19.1656    0.0000 N   0  0
   -4.4280  -18.7523    0.0000 C   0  0
   -4.4312  -17.9212    0.0000 N   0  0
   -5.1493  -17.5123    0.0000 C   0  0
   -3.7131  -19.1641    0.0000 N   0  0
   -2.9991  -18.7509    0.0000 C   0  0
   -2.2867  -19.1677    0.0000 C   0  0
   -1.5730  -18.7552    0.0000 C   0  0
   -1.5733  -17.9294    0.0000 C   0  0
   -2.2931  -17.5177    0.0000 C   0  0
   -3.0038  -17.9325    0.0000 C   0  0
   -5.1532  -16.6874    0.0000 C   0  0
   -4.4866  -16.1987    0.0000 S   0  0
   -4.7450  -15.4150    0.0000 C   0  0
   -5.5702  -15.4192    0.0000 N   0  0
   -5.8214  -16.2050    0.0000 C   0  0
   -6.5403  -16.6098    0.0000 C   0  0
   -4.2632  -14.7453    0.0000 N   0  0
   -0.8598  -17.5153    0.0000 N   0  0
   -0.1477  -17.9287    0.0000 C   0  0
    0.5636  -17.5182    0.0000 C   0  0
    0.5661  -16.6927    0.0000 O   0  0
   -0.1492  -16.2797    0.0000 C   0  0
   -0.8668  -16.6920    0.0000 C   0  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END

><pIC50 value against TTDS00247>
6.08618614761628

><pIC50 value against TTDS00090>
7.35654732351381

$$$$

  SciTegic01181116592D

 31 35  0  0  0  0            999 V2000
    9.4231  -15.3073    0.0000 C   0  0
   10.1388  -14.8945    0.0000 C   0  0
   10.1359  -14.0648    0.0000 C   0  0
    9.4213  -13.6561    0.0000 N   0  0
    8.7090  -14.8950    0.0000 N   0  0
    8.7103  -14.0668    0.0000 C   0  0
    7.9231  -13.8098    0.0000 C   0  0
    7.4353  -14.4790    0.0000 C   0  0
    7.9211  -15.1496    0.0000 N   0  0
   10.8496  -15.3046    0.0000 C   0  0
   10.8495  -16.1299    0.0000 C   0  0
   11.5631  -16.5407    0.0000 C   0  0
   12.2771  -16.1275    0.0000 C   0  0
   12.2731  -15.2991    0.0000 C   0  0
   11.5591  -14.8920    0.0000 C   0  0
   12.9921  -16.5375    0.0000 O   0  0
   13.7045  -16.1234    0.0000 C   0  0
   14.4195  -16.5333    0.0000 C   0  0
   15.1320  -16.1193    0.0000 N   0  0
   15.8468  -16.5341    0.0000 C   0  0
   16.5571  -16.1235    0.0000 C   0  0
   16.5590  -15.2990    0.0000 O   0  0
   15.8443  -14.8869    0.0000 C   0  0
   15.1276  -15.2991    0.0000 C   0  0
    7.5042  -13.0987    0.0000 C   0  0
    7.9091  -12.3796    0.0000 C   0  0
    7.4889  -11.6715    0.0000 C   0  0
    6.6640  -11.6813    0.0000 N   0  0
    6.2610  -12.4050    0.0000 C   0  0
    6.6834  -13.1101    0.0000 C   0  0
    7.8925  -10.9529    0.0000 N   0  0
 15 10  1  0
  2 10  1  0
  3  4  2  0
 13 16  1  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  6  1  0
  5  6  1  0
 10 11  2  0
  1  2  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 12  1  0
  5  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  2  3  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  7 25  1  0
 14 15  2  0
 27 31  1  0
M  END

><pIC50 value against TTDS00247>
7.67778070526608

><pIC50 value against TTDS00090>
9

$$$$

  SciTegic07061118172D

 26 28  0  0  0  0            999 V2000
    6.2569   -7.8875    0.0000 C   0  0
    6.2557   -8.7148    0.0000 C   0  0
    6.9706   -9.1277    0.0000 C   0  0
    7.6870   -8.7144    0.0000 C   0  0
    7.6841   -7.8838    0.0000 C   0  0
    6.9688   -7.4747    0.0000 N   0  0
    6.9704   -9.9527    0.0000 C   0  0
    6.2560  -10.3622    0.0000 C   0  0
    6.2555  -11.1865    0.0000 C   0  0
    6.9704  -11.6000    0.0000 C   0  0
    7.6873  -11.1832    0.0000 N   0  0
    7.6844  -10.3603    0.0000 C   0  0
    6.9713  -12.4250    0.0000 O   0  0
    5.5387  -11.6002    0.0000 N   0  0
    4.8242  -11.1877    0.0000 C   0  0
    4.1097  -11.6001    0.0000 C   0  0
    4.8243  -10.3627    0.0000 O   0  0
    3.3966  -11.1835    0.0000 C   0  0
    2.6826  -11.5953    0.0000 C   0  0
    2.6820  -12.4212    0.0000 C   0  0
    3.4015  -12.8335    0.0000 C   0  0
    4.1126  -12.4194    0.0000 C   0  0
    1.9681  -12.8346    0.0000 C   0  0
    1.2531  -12.4230    0.0000 C   0  0
    1.9691  -13.6596    0.0000 C   0  0
    1.2500  -13.2417    0.0000 C   0  0
  6  1  1  0
 10 13  2  0
  1  2  2  0
  9 14  1  0
  3  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  2  0
 16 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 16  1  0
 10 11  1  0
 20 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 23 25  1  0
 12  7  2  0
 23 26  1  0
M  END

><pIC50 value against TTDS00247>
5.87942606879415

><pIC50 value against TTDS00090>
7.95860731484177

$$$$

  SciTegic07061118172D

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

><pIC50 value against TTDS00247>
6.31875876262441

><pIC50 value against TTDS00090>
7.16115090926274

$$$$

  SciTegic01181116592D

 31 35  0  0  0  0            999 V2000
    9.7390   -8.2561    0.0000 C   0  0
   10.4547   -7.8433    0.0000 C   0  0
   10.4518   -7.0136    0.0000 C   0  0
    9.7372   -6.6049    0.0000 N   0  0
    9.0250   -7.8437    0.0000 N   0  0
    9.0263   -7.0157    0.0000 C   0  0
    8.2397   -6.7581    0.0000 C   0  0
    7.7514   -7.4278    0.0000 C   0  0
    8.2372   -8.0983    0.0000 N   0  0
   11.1654   -8.2534    0.0000 C   0  0
   11.1654   -9.0786    0.0000 C   0  0
   11.8790   -9.4895    0.0000 C   0  0
   12.5930   -9.0762    0.0000 C   0  0
   12.5890   -8.2478    0.0000 C   0  0
   11.8750   -7.8408    0.0000 C   0  0
   13.3078   -9.4862    0.0000 O   0  0
   14.0203   -9.0721    0.0000 C   0  0
   14.7352   -9.4821    0.0000 C   0  0
   15.4476   -9.0679    0.0000 N   0  0
   16.1624   -9.4829    0.0000 C   0  0
   16.8728   -9.0722    0.0000 C   0  0
   16.8747   -8.2478    0.0000 O   0  0
   16.1599   -7.8356    0.0000 C   0  0
   15.4433   -8.2479    0.0000 C   0  0
    7.8344   -6.0394    0.0000 C   0  0
    8.2535   -5.3285    0.0000 C   0  0
    7.8477   -4.6122    0.0000 N   0  0
    7.0227   -4.6055    0.0000 C   0  0
    6.6053   -5.3211    0.0000 C   0  0
    7.0137   -6.0345    0.0000 C   0  0
    6.6151   -3.8892    0.0000 O   0  0
 15 10  1  0
  2 10  1  0
  3  4  2  0
 13 16  1  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  6  1  0
  5  6  1  0
 10 11  2  0
  1  2  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 12  1  0
  5  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  2  3  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  7 25  1  0
 14 15  2  0
 28 31  2  0
M  END

><pIC50 value against TTDS00247>
7.21467016498923

><pIC50 value against TTDS00090>
9

$$$$

  SciTegic07061118172D

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

><pIC50 value against TTDS00247>
6.92081875395237

><pIC50 value against TTDS00090>
7.69897000433602

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDS00247>
5.52738980240396

><pIC50 value against TTDS00090>
5.48784946307797

$$$$

  CDK    9/16/09,10:6

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

><pIC50 value against TTDS00247>
7.69897000433602

><pIC50 value against TTDS00090>
8.52287874528034

$$$$

  SciTegic          2D

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

><pIC50 value against TTDS00247>
7.39794000867204

><pIC50 value against TTDS00090>
8.30102999566398

$$$$

  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 TTDS00247>
6.11350927482752

><pIC50 value against TTDS00090>
9.76955107862173

$$$$

          08180812482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00247>
5.82390874094432

><pIC50 value against TTDS00090>
9

$$$$

  Mrv0541 04051115152D          

 26 29  0  0  0  0            999 V2000
   -3.9206    0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    1.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644    1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    0.4501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -0.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098   -0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -0.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836   -1.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -1.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -1.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459    0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444   -0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299   -0.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -0.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  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
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.55284196865778

><pIC50 value against TTDS00090>
5.06048074738138

$$$$

  SciTegic02211115552D

 20 23  0  0  0  0            999 V2000
   11.4048   -2.3045    0.0000 C   0  0
   11.4036   -3.1305    0.0000 C   0  0
   12.1173   -3.5427    0.0000 C   0  0
   12.1155   -1.8924    0.0000 N   0  0
   12.8297   -2.3009    0.0000 C   0  0
   12.8300   -3.1305    0.0000 C   0  0
   13.6191   -3.3867    0.0000 N   0  0
   14.1067   -2.7153    0.0000 N   0  0
   13.6187   -2.0443    0.0000 C   0  0
   13.8743   -1.2648    0.0000 C   0  0
   14.6575   -1.0099    0.0000 N   0  0
   13.3900   -0.5986    0.0000 C   0  0
   13.8738    0.0680    0.0000 C   0  0
   14.6601   -0.1879    0.0000 C   0  0
   15.2727    0.3647    0.0000 C   0  0
   15.1002    1.1730    0.0000 C   0  0
   14.3096    1.4192    0.0000 C   0  0
   13.6931    0.8743    0.0000 C   0  0
   15.7087    1.7281    0.0000 O   0  0
   16.4937    1.4787    0.0000 C   0  0
 10 11  1  0
  4  1  1  0
  5  6  1  0
 11 14  1  0
 13 12  1  0
 12 10  2  0
  9 10  1  0
  2  3  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 19 20  1  0
M  END

><pIC50 value against TTDS00247>
5.88272870434424

><pIC50 value against TTDS00090>
7.22184874961636

$$$$

  SciTegic01181116592D

 29 33  0  0  0  0            999 V2000
   -2.3030  -13.6488    0.0000 C   0  0
   -1.5871  -13.2357    0.0000 C   0  0
   -1.5900  -12.4057    0.0000 C   0  0
   -2.3048  -11.9968    0.0000 N   0  0
   -3.0175  -13.2362    0.0000 N   0  0
   -3.0162  -12.4078    0.0000 C   0  0
   -3.8038  -12.1505    0.0000 C   0  0
   -4.2918  -12.8200    0.0000 C   0  0
   -3.8058  -13.4909    0.0000 N   0  0
   -0.8759  -13.6460    0.0000 C   0  0
   -0.8760  -14.4718    0.0000 C   0  0
   -0.1621  -14.8828    0.0000 C   0  0
    0.5523  -14.4694    0.0000 C   0  0
    0.5483  -13.6405    0.0000 C   0  0
   -0.1661  -13.2332    0.0000 C   0  0
    1.2676  -14.8795    0.0000 O   0  0
    1.9803  -14.4652    0.0000 C   0  0
    2.6956  -14.8754    0.0000 C   0  0
    3.4085  -14.4611    0.0000 N   0  0
    4.1236  -14.8761    0.0000 C   0  0
    4.8342  -14.4654    0.0000 C   0  0
    4.8361  -13.6404    0.0000 O   0  0
    4.1211  -13.2281    0.0000 C   0  0
    3.4041  -13.6405    0.0000 C   0  0
   -4.0581  -11.3636    0.0000 C   0  0
   -3.5725  -10.6973    0.0000 C   0  0
   -4.0561  -10.0295    0.0000 N   0  0
   -4.8406  -10.2831    0.0000 N   0  0
   -4.8418  -11.1075    0.0000 C   0  0
 14 15  2  0
 15 10  1  0
  2 10  1  0
  3  4  2  0
 13 16  1  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  6  1  0
  5  6  1  0
 10 11  2  0
  1  2  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 11 12  1  0
  5  1  1  0
 12 13  2  0
  2  3  1  0
 13 14  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 25  2  0
  7 25  1  0
M  END

><pIC50 value against TTDS00247>
5.48148606012211

><pIC50 value against TTDS00090>
9

$$$$

  SciTegic01181116592D

 24 26  0  0  0  0            999 V2000
    2.3361    0.4667    0.0000 C   0  0
    2.3349   -0.3607    0.0000 C   0  0
    3.0497   -0.7735    0.0000 C   0  0
    3.7662   -0.3602    0.0000 C   0  0
    3.7633    0.4703    0.0000 C   0  0
    3.0479    0.8795    0.0000 C   0  0
    1.6215    0.8791    0.0000 N   0  0
    0.9344    0.4224    0.0000 C   0  0
    0.1657    0.7126    0.0000 O   0  0
   -0.3466    0.0659    0.0000 C   0  0
    0.1101   -0.6212    0.0000 C   0  0
    0.9046   -0.3990    0.0000 N   0  0
    4.4813   -0.7716    0.0000 S   0  0
    5.1951   -0.3579    0.0000 N   0  0
    4.0625   -1.4833    0.0000 O   0  0
    4.6917   -1.5667    0.0000 O   0  0
   -1.1665    0.1002    0.0000 C   0  0
   -1.5482    0.8329    0.0000 C   0  0
   -2.3717    0.8675    0.0000 C   0  0
   -2.8145    0.1704    0.0000 C   0  0
   -2.4278   -0.5632    0.0000 C   0  0
   -1.6055   -0.5943    0.0000 C   0  0
   -2.8672   -1.2614    0.0000 O   0  0
   -3.6388    0.2036    0.0000 O   0  0
 11 12  1  0
 12  8  2  0
  6  1  1  0
  4 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 13 16  2  0
  7  8  1  0
  8  9  1  0
 17 18  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
 22 17  1  0
 10 17  1  0
  9 10  1  0
 21 23  1  0
 10 11  2  0
 20 24  1  0
M  END

><pIC50 value against TTDS00247>
5.49485002168009

><pIC50 value against TTDS00090>
6.88605664769316

$$$$

  Mrv0541 04051115152D          

 30 34  0  0  0  0            999 V2000
    4.2322   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -1.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177   -1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -1.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691    0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836    1.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -0.1692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827   -0.4242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446    1.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995    2.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    3.2646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405    3.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 28  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

><pIC50 value against TTDS00247>
8.69897000433602

><pIC50 value against TTDS00090>
9

$$$$

  SciTegic11081110012D

 42 45  0  0  0  0            999 V2000
   15.3027   -2.7583    0.0000 C   0  0
   15.3016   -3.5857    0.0000 C   0  0
   16.0164   -3.9985    0.0000 C   0  0
   16.7328   -3.5852    0.0000 C   0  0
   16.7300   -2.7547    0.0000 C   0  0
   16.0146   -2.3455    0.0000 C   0  0
   14.5798   -2.3293    0.0000 C   0  0
   16.0135   -1.5192    0.0000 C   0  0
   16.0154   -0.6952    0.0000 C   0  0
   16.0173    0.1298    0.0000 C   0  0
   17.4480   -3.9966    0.0000 C   0  0
   17.4492   -4.8216    0.0000 O   0  0
   18.1618   -3.5829    0.0000 N   0  0
   18.8769   -3.9943    0.0000 C   0  0
   18.8735   -4.8178    0.0000 C   0  0
   19.5878   -5.2291    0.0000 C   0  0
   20.3026   -4.8154    0.0000 C   0  0
   20.2986   -3.9861    0.0000 C   0  0
   19.5838   -3.5785    0.0000 C   0  0
   19.5887   -6.0541    0.0000 C   0  0
   18.8747   -6.4673    0.0000 F   0  0
   20.3036   -6.4658    0.0000 F   0  0
   19.5833   -6.8750    0.0000 F   0  0
   21.0183   -5.2258    0.0000 C   0  0
   21.7315   -4.8112    0.0000 N   0  0
   22.4430   -5.2245    0.0000 C   0  0
   23.1541   -4.8135    0.0000 C   0  0
   23.1560   -3.9881    0.0000 N   0  0
   22.4405   -3.5755    0.0000 C   0  0
   21.7231   -3.9882    0.0000 C   0  0
   23.8708   -3.5762    0.0000 C   0  0
   16.6867    0.6185    0.0000 C   0  0
   16.4336    1.4038    0.0000 N   0  0
   15.6085    1.4057    0.0000 C   0  0
   15.3519    0.6216    0.0000 N   0  0
   14.5660    0.3708    0.0000 C   0  0
   15.1251    2.0742    0.0000 C   0  0
   15.4623    2.8271    0.0000 N   0  0
   14.3044    1.9898    0.0000 O   0  0
   24.5850   -3.9894    0.0000 C   0  0
   25.2998   -3.5775    0.0000 O   0  0
   14.9789    3.4956    0.0000 C   0  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  1  0
  4 11  1  0
 20 23  1  0
  5  6  2  0
 17 24  1  0
 11 12  2  0
 24 25  1  0
 25 26  1  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 15  2  0
 28 31  1  0
 10 32  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 10  1  0
 35 36  1  0
 17 18  1  0
 34 37  1  0
  8  9  3  0
 37 38  1  0
 18 19  2  0
 37 39  2  0
 19 14  1  0
 31 40  1  0
  4  5  1  0
 40 41  1  0
 16 20  1  0
 38 42  1  0
M  END

><pIC50 value against TTDS00247>
8.39794000867204

><pIC50 value against TTDS00090>
8.69897000433602

$$$$

  SciTegic07061118172D

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

><pIC50 value against TTDS00247>
6.22914798835786

><pIC50 value against TTDS00090>
6.95860731484177

$$$$

  SciTegic07061118172D

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

><pIC50 value against TTDS00247>
6.22914798835786

><pIC50 value against TTDS00090>
5.98088370955293

$$$$

  SciTegic07061118172D

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

><pIC50 value against TTDS00247>
5.74472749489669

><pIC50 value against TTDS00090>
7.49485002168009

$$$$

  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 TTDS00247>
6.81587664576033

><pIC50 value against TTDS00090>
8.52287874528034

$$$$

  Mrv0541 04051115152D          

 31 34  0  0  0  0            999 V2000
    2.8145   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -1.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -3.2275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -2.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607   -1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9969   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861   -1.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505   -0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354   -0.0358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1999    0.7178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    0.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    1.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945    0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -1.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695    0.1366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494   -2.4428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -3.0370    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6915   -0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8174   -0.3808    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1462    1.1266    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8408    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
 23  1  2  0  0  0  0
 23  2  1  0  0  0  0
  2 25  2  0  0  0  0
  2  5  1  0  0  0  0
 25  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 26  1  0  0  0  0
 10 11  2  0  0  0  0
 12 31  2  0  0  0  0
 12 27  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 27 13  2  0  0  0  0
 14 28  1  0  0  0  0
 14 29  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 24  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
5.95860731484178

><pIC50 value against TTDS00090>
6.1249387366083

$$$$

  CDK    9/16/09,9:59

 39 44  0  0  0  0  0  0  0  0999 V2000
    1.1319   -6.9583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -7.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456   -8.1985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -6.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -7.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -8.1925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -7.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -6.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -6.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -8.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -7.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -6.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -6.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -6.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -7.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -8.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -5.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -9.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -9.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621  -10.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -9.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939  -10.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813  -10.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584  -11.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805  -11.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114  -10.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -6.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144   -6.9390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924   -5.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367   -6.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263   -6.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433   -6.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389   -5.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495   -5.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -5.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677   -6.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -6.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793   -5.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  7 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 24  2  0  0  0  0 
 10  5  1  0  0  0  0 
 23 22  2  0  0  0  0 
 22 19  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  1  0  0  0  0 
 12 13  2  0  0  0  0 
  9 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 15 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 31 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 31 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 10 18  2  0  0  0  0 
 36 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.85387196432176

><pIC50 value against TTDS00090>
8.22184874961636

$$$$

  SciTegic07061118172D

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

><pIC50 value against TTDS00247>
5.55284196865778

><pIC50 value against TTDS00090>
8.09691001300806

$$$$

  CDK    9/16/09,9:59

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

><pIC50 value against TTDS00247>
6

><pIC50 value against TTDS00090>
8.52287874528034

$$$$

          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 TTDS00247>
9.08092190762393

><pIC50 value against TTDS00090>
9.74472749489669

$$$$

  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 TTDS00247>
8.31966448658544

><pIC50 value against TTDS00090>
9

$$$$

  CDK    9/16/09,9:59

 42 47  0  0  0  0  0  0  0  0999 V2000
   15.2194    0.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2182   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9331   -1.0069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9313    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6466    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6474   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3627   -1.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0777   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0730    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3571    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5034   -1.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7893   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7945    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0812    0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3655    0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0813   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3527    1.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3644   -1.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6482   -2.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6496   -3.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0765   -2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0814   -3.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3688   -3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5459   -4.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3680   -4.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6989   -3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7849    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5019    0.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7799    1.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6508    0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2138    0.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9308    0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6486    1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9380    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2213    1.4775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2198    0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349    0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5082    1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5109    2.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7977    3.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2254    3.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 24  2  0  0  0  0 
 10  5  1  0  0  0  0 
 23 22  2  0  0  0  0 
 22 19  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  1  0  0  0  0 
 12 13  2  0  0  0  0 
  9 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 15 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 31 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 31 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 10 18  2  0  0  0  0 
 36 39  1  0  0  0  0 
  8  9  2  0  0  0  0 
 39 40  1  0  0  0  0 
  7 19  1  0  0  0  0 
 40 41  1  0  0  0  0 
  4  1  1  0  0  0  0 
 40 42  2  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.03151705144607

><pIC50 value against TTDS00090>
7.38721614328026

$$$$

  SciTegic07061118172D

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

><pIC50 value against TTDS00247>
6.85387196432176

><pIC50 value against TTDS00090>
8.22184874961636

$$$$

  CDK    9/16/09,9:59

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

><pIC50 value against TTDS00247>
5.82390874094432

><pIC50 value against TTDS00090>
7.44369749923271

$$$$

  CDK    9/16/09,9:59

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

><pIC50 value against TTDS00247>
5.22914798835786

><pIC50 value against TTDS00090>
9

$$$$

  SciTegic12111210002D

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

><pIC50 value against TTDS00247>
6.4089353929735

><pIC50 value against TTDS00090>
8.49485002168009

$$$$

  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 TTDS00247>
5.94081538236863

><pIC50 value against TTDS00090>
8.52287874528034

$$$$

  SciTegic01181116592D

 32 36  0  0  0  0            999 V2000
   11.4874  -22.7366    0.0000 C   0  0
   12.2031  -22.3237    0.0000 C   0  0
   12.2002  -21.4941    0.0000 C   0  0
   11.4856  -21.0854    0.0000 N   0  0
   10.7733  -22.3242    0.0000 N   0  0
   10.7746  -21.4961    0.0000 C   0  0
    9.9881  -21.2385    0.0000 C   0  0
    9.4997  -21.9083    0.0000 C   0  0
    9.9855  -22.5789    0.0000 N   0  0
   12.9138  -22.7339    0.0000 C   0  0
   12.9138  -23.5591    0.0000 C   0  0
   13.6274  -23.9700    0.0000 C   0  0
   14.3414  -23.5567    0.0000 C   0  0
   14.3374  -22.7284    0.0000 C   0  0
   13.6234  -22.3212    0.0000 C   0  0
   15.0562  -23.9668    0.0000 O   0  0
   15.7688  -23.5526    0.0000 C   0  0
   16.4837  -23.9626    0.0000 C   0  0
   17.1961  -23.5485    0.0000 N   0  0
   17.9110  -23.9634    0.0000 C   0  0
   18.6213  -23.5527    0.0000 C   0  0
   18.6232  -22.7283    0.0000 O   0  0
   17.9085  -22.3161    0.0000 C   0  0
   17.1918  -22.7284    0.0000 C   0  0
    9.5843  -20.5189    0.0000 C   0  0
   10.0051  -19.8090    0.0000 C   0  0
    9.6008  -19.0918    0.0000 C   0  0
    8.7758  -19.0832    0.0000 C   0  0
    8.3568  -19.7979    0.0000 C   0  0
    8.7636  -20.5122    0.0000 C   0  0
    7.5336  -19.7942    0.0000 O   0  0
    8.3695  -18.3687    0.0000 O   0  0
  2 10  1  0
  3  4  2  0
 13 16  1  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  6  1  0
  5  6  1  0
 10 11  2  0
  1  2  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 12  1  0
  5  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  2  3  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  7 25  1  0
 14 15  2  0
 29 31  1  0
 15 10  1  0
 28 32  1  0
M  END

><pIC50 value against TTDS00247>
7.01772876696043

><pIC50 value against TTDS00090>
9

$$$$

  Mrv0541 04051115152D          

 21 24  0  0  0  0            999 V2000
   -0.4197    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    0.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175    1.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    2.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    2.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -2.1131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -2.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    0.6738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027    1.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  9  2  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  9  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.36653154442041

><pIC50 value against TTDS00090>
7.48148606012211

$$$$

  Mrv0541 04051115152D          

 40 44  0  0  0  0            999 V2000
    0.7750    1.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    2.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    2.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175    2.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    4.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136   -2.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   -3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305   -4.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -4.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345   -2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965   -3.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -3.3266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895   -3.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -2.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    0.9396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320    3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    3.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    2.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 34  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  2  0  0  0  0
  8  5  1  0  0  0  0
  5 39  1  0  0  0  0
  9  6  2  0  0  0  0
 35  7  2  0  0  0  0
 37  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 12 36  1  0  0  0  0
 37 12  2  0  0  0  0
 35 13  1  0  0  0  0
 13 36  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 33 17  2  0  0  0  0
 38 18  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 29  2  0  0  0  0
 21 32  1  0  0  0  0
 22 32  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 31  1  0  0  0  0
 28 31  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.80687540164554

><pIC50 value against TTDS00090>
7.58502665202918

$$$$
