
  CDK    9/16/09,9:48

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

><pIC50 value against TTDS00247>
5.74472749489669

><pIC50 value against TTDS00270>
5.49485002168009

$$$$

  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
   -3.6973   -0.8625    0.0000 C   0  0
   -3.6984   -1.6898    0.0000 C   0  0
   -2.9836   -2.1027    0.0000 C   0  0
   -2.2672   -1.6894    0.0000 C   0  0
   -2.2700   -0.8588    0.0000 C   0  0
   -2.9854   -0.4497    0.0000 C   0  0
   -1.5520   -2.1007    0.0000 N   0  0
   -0.8382   -1.6871    0.0000 C   0  0
   -0.1265   -2.0989    0.0000 N   0  0
   -0.1341   -0.4489    0.0000 C   0  0
   -0.8445   -0.8642    0.0000 N   0  0
    0.5860   -0.8601    0.0000 C   0  0
    0.5849   -1.6857    0.0000 C   0  0
    1.2982   -2.0976    0.0000 N   0  0
    2.0130   -1.6851    0.0000 C   0  0
    2.0101   -0.8564    0.0000 C   0  0
    1.2963   -0.4482    0.0000 C   0  0
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    3.4344   -0.8539    0.0000 C   0  0
    4.1468   -0.4394    0.0000 C   0  0
    4.1440    0.3865    0.0000 C   0  0
    3.4230    0.7961    0.0000 C   0  0
    2.7135    0.3792    0.0000 C   0  0
    1.9964    0.7869    0.0000 Cl  0  0
    3.4367   -1.6789    0.0000 Cl  0  0
   -4.4118   -0.4501    0.0000 I   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00247>
6.4672456210075

><pIC50 value against TTDS00270>
6.1157712303674

$$$$

  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 TTDS00270>
7.09151498112135

$$$$

  Mrv0541 04051115152D          

 40 46  0  0  0  0            999 V2000
    1.6387   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -0.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -0.0050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -1.3396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   -1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -3.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6639   -4.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156   -4.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
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  1  2  1  0  0  0  0
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 17  4  1  0  0  0  0
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 13  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 11 34  1  0  0  0  0
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 26 16  1  0  0  0  0
 17 25  2  0  0  0  0
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 21 22  2  0  0  0  0
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 26 31  2  0  0  0  0
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 27 33  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 35 34  1  0  0  0  0
 39 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 40 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.92081875395237

><pIC50 value against TTDS00270>
6.2518119729938

$$$$

  CDK    9/16/09,9:47

 29 31  0  0  0  0  0  0  0  0999 V2000
   -2.4868   -9.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969  -10.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812  -10.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515  -10.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435  -10.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658   -9.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220  -10.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186  -10.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023  -10.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -9.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272  -10.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427  -11.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668  -11.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719  -10.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466  -10.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239  -10.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873  -12.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922  -12.8932    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003  -11.7705    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793  -12.6092    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -8.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -7.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -8.6770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -7.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -7.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561   -6.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -6.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889   -7.2696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694   -7.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
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 16 11  1  0  0  0  0 
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 13 17  1  0  0  0  0 
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  8  9  1  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
  1 21  1  0  0  0  0 
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 21 22  2  0  0  0  0 
  9 11  1  0  0  0  0 
 21 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
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 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.91721462968355

><pIC50 value against TTDS00270>
7.43179827593301

$$$$

  CDK    9/16/09,9:44

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.1372    1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8537    1.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8508    2.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1354    2.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5652    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5652    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2795    0.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9943    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9903    1.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2755    1.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4224    1.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    2.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7084    2.9550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9894    2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911    1.7085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2826   -0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5669   -1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5675   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9952   -1.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9993   -1.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2844   -2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2748    2.9538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2719    2.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8509    0.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2872   -3.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0030   -3.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5741   -3.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5768   -4.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8637   -4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.76955107862173

><pIC50 value against TTDS00270>
7.76955107862173

$$$$

  SciTegic01161211242D

 39 43  0  0  0  0            999 V2000
    7.7944  -21.9083    0.0000 C   0  0
    7.7932  -22.7357    0.0000 C   0  0
    8.5081  -23.1485    0.0000 C   0  0
    9.2245  -22.7352    0.0000 C   0  0
    9.2216  -21.9047    0.0000 C   0  0
    8.5063  -21.4955    0.0000 C   0  0
    9.9396  -23.1466    0.0000 N   0  0
   10.6534  -22.7329    0.0000 C   0  0
   11.3652  -23.1448    0.0000 N   0  0
   11.3575  -21.4947    0.0000 C   0  0
   10.6472  -21.9100    0.0000 N   0  0
   12.0777  -21.9059    0.0000 C   0  0
   12.0766  -22.7315    0.0000 C   0  0
   12.7899  -23.1434    0.0000 N   0  0
   13.5047  -22.7309    0.0000 C   0  0
   13.5018  -21.9022    0.0000 C   0  0
   12.7879  -21.4940    0.0000 C   0  0
   12.7897  -23.9684    0.0000 C   0  0
   14.2198  -23.1423    0.0000 O   0  0
   14.2097  -21.4883    0.0000 C   0  0
   14.9260  -21.8998    0.0000 C   0  0
   15.6384  -21.4852    0.0000 C   0  0
   15.6357  -20.6593    0.0000 C   0  0
   14.9146  -20.2498    0.0000 C   0  0
   14.2052  -20.6667    0.0000 C   0  0
   13.4880  -20.2589    0.0000 Cl  0  0
   14.9283  -22.7248    0.0000 Cl  0  0
    7.0798  -21.4960    0.0000 O   0  0
    7.0796  -20.6710    0.0000 C   0  0
    7.7960  -20.2600    0.0000 O   0  0
    7.7977  -19.4386    0.0000 C   0  0
    7.0850  -19.0225    0.0000 C   0  0
    6.3688  -19.4339    0.0000 C   0  0
    6.3653  -20.2615    0.0000 C   0  0
    8.5137  -19.0287    0.0000 C   0  0
    8.5166  -18.2037    0.0000 O   0  0
    7.0879  -18.1975    0.0000 O   0  0
    5.6556  -19.0191    0.0000 O   0  0
    5.6507  -20.6736    0.0000 O   0  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
  1  2  2  0
 28 29  1  0
 29 30  1  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7  8  1  0
 31 35  1  0
 16 17  2  0
 35 36  1  0
 17 12  1  0
 32 37  1  0
 33 38  1  0
 14 18  1  0
 34 39  1  0
M  END

><pIC50 value against TTDS00247>
7.52287874528034

><pIC50 value against TTDS00270>
6.60205999132796

$$$$

  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 TTDS00270>
6.39794000867204

$$$$

  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
    7.0569   -1.1750    0.0000 C   0  0
    7.0557   -2.0023    0.0000 C   0  0
    7.7706   -2.4152    0.0000 C   0  0
    8.4870   -2.0019    0.0000 C   0  0
    8.4841   -1.1713    0.0000 C   0  0
    7.7688   -0.7622    0.0000 C   0  0
    9.2021   -2.4132    0.0000 N   0  0
    9.9159   -1.9996    0.0000 C   0  0
   10.6277   -2.4114    0.0000 N   0  0
   10.6200   -0.7614    0.0000 C   0  0
    9.9097   -1.1767    0.0000 N   0  0
   11.3402   -1.1726    0.0000 C   0  0
   11.3391   -1.9982    0.0000 C   0  0
   12.0524   -2.4101    0.0000 N   0  0
   12.7672   -1.9976    0.0000 C   0  0
   12.7643   -1.1689    0.0000 C   0  0
   12.0504   -0.7607    0.0000 C   0  0
   12.0522   -3.2351    0.0000 C   0  0
   13.4823   -2.4089    0.0000 O   0  0
   13.4722   -0.7550    0.0000 C   0  0
   14.1885   -1.1664    0.0000 C   0  0
   14.9009   -0.7519    0.0000 C   0  0
   14.8982    0.0740    0.0000 C   0  0
   14.1771    0.4836    0.0000 C   0  0
   13.4677    0.0667    0.0000 C   0  0
   12.7505    0.4744    0.0000 Cl  0  0
   14.1908   -1.9914    0.0000 Cl  0  0
    6.3423   -0.7626    0.0000 F   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00247>
7.17848647159523

><pIC50 value against TTDS00270>
6.53760200210104

$$$$

  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 TTDS00270>
6.39794000867204

$$$$

  CDK    9/16/09,9:44

 27 30  0  0  0  0  0  0  0  0999 V2000
   -0.8626  -22.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463  -22.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492  -21.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644  -20.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651  -22.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651  -23.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792  -23.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939  -23.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899  -22.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752  -22.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773  -22.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750  -21.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911  -20.8407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100  -21.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083  -22.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916  -22.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823  -24.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668  -24.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674  -25.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948  -24.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989  -25.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841  -26.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244  -20.8419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716  -21.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491  -23.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869  -27.0304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160  -26.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.36653154442041

><pIC50 value against TTDS00270>
7.85387196432176

$$$$

  Mrv0541 04051115152D          

 33 36  0  0  0  0            999 V2000
   -0.0454   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    4.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -4.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9711    5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4579    0.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2096   -0.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -0.9397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -3.1455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -3.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -4.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540   -5.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -4.6528    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -2.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    1.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    0.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    6.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  2  0  0  0  0
 16  4  1  0  0  0  0
 31  4  1  0  0  0  0
 32  4  1  0  0  0  0
  5  6  2  0  0  0  0
 25  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
 23  7  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  2  0  0  0  0
 11 28  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 30  1  0  0  0  0
 32 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
9.39794000867204

><pIC50 value against TTDS00270>
8.30102999566398

$$$$

  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 TTDS00270>
7.08092190762393

$$$$

  CDK    9/16/09,9:44

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.5652  -10.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641  -11.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789  -11.4735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953  -11.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925  -10.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -9.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -8.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -9.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -8.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580  -10.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723   -9.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728   -8.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -8.5853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -9.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002   -9.8312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837  -10.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7206   -8.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507  -11.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787  -12.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931  -12.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929  -13.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283  -14.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830  -14.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081  -14.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631  -14.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
  1  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 15 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2 19  2  0  0  0  0 
  4  5  2  0  0  0  0 
  3 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 13  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 11  2  0  0  0  0 
 11  8  1  0  0  0  0 
  5  6  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 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.09691001300806

><pIC50 value against TTDS00270>
9

$$$$

  CDK    9/16/09,9:44

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7693   -8.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -7.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826   -6.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675   -6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1970   -8.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969   -9.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9110   -9.4769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6256   -9.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216   -8.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9070   -7.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545   -7.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569   -7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -6.5852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -7.8313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403   -8.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9141  -10.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1986  -10.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992  -11.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6266  -10.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306  -11.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160  -11.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   -6.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9034   -7.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4828   -9.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9187  -12.7747    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.58502665202918

><pIC50 value against TTDS00270>
7.85387196432176

$$$$

  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 TTDS00270>
5.88605664769316

$$$$

  Mrv0541 04051115152D          

 24 26  0  0  0  0            999 V2000
   -1.3315    3.5320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    0.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    0.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -1.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -0.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  5  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  7  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
5.15490195998574

><pIC50 value against TTDS00270>
6.61978875828839

$$$$

  CDK    9/16/09,9:52

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.3760    0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716    0.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0857   -0.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8019    0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7994    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0847    1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0807    2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851   -1.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999   -1.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7993   -2.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5153   -1.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2270   -1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418   -1.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9429   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2231    0.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5112   -0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6564   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3663   -1.9224    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2433   -2.2283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0749   -0.8016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607    1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6603    2.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9458    0.9681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2325    2.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    2.6161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052    1.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  3  8  1  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
  1 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  9 11  1  0  0  0  0 
 21 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.61978875828839

><pIC50 value against TTDS00270>
7.85387196432176

$$$$

  CDK    9/16/09,9:50

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.9750  -18.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750  -19.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630  -19.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630  -18.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510  -18.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510  -19.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654  -19.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798  -18.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653  -18.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105  -20.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036  -20.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487  -21.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630  -17.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036  -21.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493  -22.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584  -22.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114  -22.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542  -21.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485  -16.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352  -17.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213  -16.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208  -16.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403  -15.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513  -16.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069  -15.6281    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042  -15.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095  -16.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239  -14.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036  -20.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101  -21.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  6  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 22 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  1  2  2  0  0  0  0 
 25 27  1  0  0  0  0 
  4 13  1  0  0  0  0 
 25 28  1  0  0  0  0 
  1  4  1  0  0  0  0 
 18 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
8.08039897621589

><pIC50 value against TTDS00270>
6.3829996588791

$$$$

  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 TTDS00270>
7.56863623584101

$$$$

  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 TTDS00270>
6.82973828460504

$$$$

  CDK    9/16/09,9:44

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.2581    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9745    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9716    1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2563    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6861    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4003   -0.7957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1151   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1111    0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3963    0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5456    1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8293    2.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1102    1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1119    0.8502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288    0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4034   -1.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6877   -2.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6883   -2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1161   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1201   -2.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4053   -3.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957    2.0955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3927    1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9718   -0.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4080   -4.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4147   -4.8477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830   -4.0993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2303   -4.1025    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.1249387366083

><pIC50 value against TTDS00270>
8.10237290870956

$$$$

  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 TTDS00270>
6.69897000433602

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDS00247>
5.52738980240396

><pIC50 value against TTDS00270>
6.1249387366083

$$$$

  CDK    9/16/09,10:6

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

><pIC50 value against TTDS00247>
7.69897000433602

><pIC50 value against TTDS00270>
6.92081875395237

$$$$

  Mrv0541 04051115152D          

 30 33  0  0  0  0            999 V2000
    2.6794   -3.9655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -3.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -3.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -3.9655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -4.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -1.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -1.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336    0.1595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.6655    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    1.6116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105    1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626    1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    1.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    2.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    2.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    3.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    4.3085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    3.7788    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120    3.2690    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.93181413825384

><pIC50 value against TTDS00270>
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 TTDS00270>
8

$$$$

  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 TTDS00270>
9

$$$$

  CDK    9/16/09,9:48

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

><pIC50 value against TTDS00247>
6.35654732351381

><pIC50 value against TTDS00270>
5.56863623584101

$$$$

          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
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    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 TTDS00270>
7.55284196865778

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   21.1438   -3.2920    0.0000 C   0  0
   20.3375   -3.4518    0.0000 C   0  0
   20.0727   -4.2290    0.0000 C   0  0
   20.6121   -4.8501    0.0000 C   0  0
   21.4219   -4.6925    0.0000 C   0  0
   21.6889   -3.9118    0.0000 C   0  0
   21.4107   -2.5113    0.0000 C   0  0
   24.3742   -0.2396    0.0000 C   0  0
   24.3644   -1.0647    0.0000 C   0  0
   25.0697   -1.4866    0.0000 C   0  0
   25.7920   -1.0877    0.0000 C   0  0
   25.8019   -0.2626    0.0000 C   0  0
   25.0966    0.1593    0.0000 C   0  0
   23.6399   -1.4672    0.0000 C   0  0
   22.9346   -1.0453    0.0000 C   0  0
   22.9077   -2.6912    0.0000 N   0  0
   23.6301   -2.2922    0.0000 C   0  0
   22.2024   -2.2692    0.0000 C   0  0
   22.2123   -1.4442    0.0000 N   0  0
   21.4336   -1.1736    0.0000 N   0  0
   20.9384   -1.8369    0.0000 C   0  0
   22.9467   -0.2166    0.0000 N   0  0
   26.5192    0.1385    0.0000 N   0  0
   27.2252   -0.2822    0.0000 C   0  0
   27.2140   -1.1040    0.0000 O   0  0
   27.9426    0.1189    0.0000 O   0  0
   28.6486   -0.3017    0.0000 C   0  0
   29.3659    0.0994    0.0000 C   0  0
   30.0720   -0.3213    0.0000 C   0  0
   29.3772    0.9212    0.0000 C   0  0
   20.3443   -5.6271    0.0000 N   0  0
   19.5609   -5.8891    0.0000 C   0  0
   19.3948   -6.6934    0.0000 C   0  0
   20.0089   -7.2444    0.0000 N   0  0
   20.7927   -6.9866    0.0000 C   0  0
   20.9584   -6.1781    0.0000 C   0  0
   19.8401   -8.0488    0.0000 C   0  0
 14 15  2  0
 15 19  1  0
 18 16  1  0
 16 17  2  0
 17 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
  7 18  2  0
 15 22  1  0
 12 23  1  0
  1  2  2  0
 23 24  1  0
  2  3  1  0
 24 25  2  0
  3  4  2  0
 24 26  1  0
  4  5  1  0
 26 27  1  0
  5  6  2  0
 27 28  1  0
  6  1  1  0
 28 29  1  0
  1  7  1  0
 28 30  1  0
  8  9  2  0
  4 31  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 31 32  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  9 14  1  0
 34 37  1  0
M  END

><pIC50 value against TTDS00247>
6.1791420105603

><pIC50 value against TTDS00270>
7.05060999335509

$$$$

  Mrv0541 04051115152D          

 29 32  0  0  0  0            999 V2000
    1.0551   -0.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -0.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985   -1.3198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -2.5573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -2.5573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -0.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406    0.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028   -0.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028   -0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    0.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    1.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738    2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317    3.2177    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    3.5197    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297    2.0907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  2  0  0  0  0
  2  1  1  0  0  0  0
  8  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  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
 13 12  1  0  0  0  0
 15 12  2  0  0  0  0
 13 19  1  0  0  0  0
 13 14  2  0  0  0  0
 17 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.06550154875643

><pIC50 value against TTDS00270>
7.85387196432176

$$$$

  CDK    9/16/09,9:44

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.5876    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258    1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    2.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540   -0.5622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645    0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159    2.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347    1.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    1.0831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164    0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571   -1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -1.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -1.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735   -2.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490    2.3280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259   -0.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518   -4.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -4.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 22 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.4089353929735

><pIC50 value against TTDS00270>
7.69897000433602

$$$$

  CDK    9/16/09,9:44

 30 34  0  0  0  0  0  0  0  0999 V2000
   10.7232   -9.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4393   -9.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4365   -8.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7214   -7.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1505   -9.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1505  -10.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8643  -10.7026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5787  -10.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5748   -9.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8603   -9.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0088   -9.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0111   -8.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2952   -7.8118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765   -8.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782   -9.0575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2947   -9.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8674  -11.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1522  -11.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1527  -12.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5797  -11.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5838  -12.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8693  -13.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624   -7.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8568   -8.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4366  -10.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8750  -14.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2058  -14.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4668  -15.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2945  -15.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5422  -14.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
 27 28  2  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.11350927482752

><pIC50 value against TTDS00270>
8

$$$$

  SciTegic12131016252D

 35 38  0  0  0  0            999 V2000
   -4.0764    2.4084    0.0000 C   0  0
   -4.0776    1.5810    0.0000 N   0  0
   -3.3628    1.1681    0.0000 C   0  0
   -2.6463    1.5815    0.0000 C   0  0
   -2.6492    2.4120    0.0000 C   0  0
   -3.3646    2.8211    0.0000 N   0  0
   -4.7910    2.8207    0.0000 N   0  0
   -5.5054    2.4080    0.0000 C   0  0
   -3.3611    0.3453    0.0000 C   0  0
   -4.0773   -0.0664    0.0000 C   0  0
   -4.0778   -0.8906    0.0000 C   0  0
   -3.3629   -1.3041    0.0000 C   0  0
   -2.6460   -0.8874    0.0000 N   0  0
   -2.6490   -0.0645    0.0000 C   0  0
   -1.9355    0.3498    0.0000 O   0  0
   -1.2200   -0.0609    0.0000 C   0  0
   -1.2216   -0.8844    0.0000 C   0  0
   -0.5069   -1.2951    0.0000 C   0  0
    0.2075   -0.8807    0.0000 C   0  0
    0.2028   -0.0515    0.0000 C   0  0
   -0.5124    0.3554    0.0000 C   0  0
    0.9236   -1.2905    0.0000 N   0  0
   -0.5185    1.1804    0.0000 C   0  0
    0.9267   -2.1155    0.0000 C   0  0
    1.6428   -2.5252    0.0000 C   0  0
    0.2139   -2.5307    0.0000 O   0  0
    1.6421   -3.3511    0.0000 C   0  0
    2.3573   -3.7608    0.0000 C   0  0
    3.0711   -3.3455    0.0000 C   0  0
    3.0653   -2.5162    0.0000 C   0  0
    2.3495   -2.1103    0.0000 C   0  0
    2.3600   -4.5858    0.0000 C   0  0
    1.6469   -5.0007    0.0000 F   0  0
    3.0759   -4.9959    0.0000 F   0  0
    2.3542   -5.4083    0.0000 F   0  0
 16 17  2  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
 21 16  1  0
 10 11  1  0
 19 22  1  0
  5  6  2  0
 21 23  1  0
 11 12  2  0
 22 24  1  0
  6  1  1  0
 24 25  1  0
 12 13  1  0
 24 26  2  0
  1  2  2  0
 25 27  2  0
 13 14  2  0
 27 28  1  0
 14  9  1  0
 28 29  2  0
  3  9  1  0
 29 30  1  0
  1  7  1  0
 30 31  2  0
 31 25  1  0
 14 15  1  0
 28 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  1  0
 32 34  1  0
  7  8  1  0
 32 35  1  0
M  END

><pIC50 value against TTDS00247>
5.24033215531037

><pIC50 value against TTDS00270>
5.86966623150499

$$$$

  SciTegic12101212172D

 36 39  0  0  0  0            999 V2000
    9.2187    1.5275    0.0000 C   0  0
    9.9257    1.9497    0.0000 N   0  0
    0.6754   -0.2874    0.0000 C   0  0
    0.7026   -1.1157    0.0000 N   0  0
    1.4295   -1.5006    0.0000 C   0  0
    2.1242   -1.0705    0.0000 C   0  0
    2.0986   -0.2444    0.0000 N   0  0
    1.3764    0.1482    0.0000 C   0  0
    0.0043   -1.5482    0.0000 C   0  0
    2.8010    0.1882    0.0000 C   0  0
    3.5290   -0.2011    0.0000 C   0  0
    4.2314    0.2355    0.0000 C   0  0
    4.9553   -0.1580    0.0000 O   0  0
    5.6665    0.2642    0.0000 C   0  0
    6.3815   -0.1471    0.0000 C   0  0
    6.3680    1.5016    0.0000 C   0  0
    5.6595    1.0790    0.0000 C   0  0
    4.9397    1.4872    0.0000 O   0  0
    4.2276    1.0645    0.0000 C   0  0
    7.0895    1.0945    0.0000 C   0  0
    7.0932    0.2726    0.0000 C   0  0
    7.8091   -0.1310    0.0000 N   0  0
    8.5138    0.2816    0.0000 C   0  0
    8.5074    1.1095    0.0000 C   0  0
    7.7912    1.5102    0.0000 C   0  0
    8.4958    2.7527    0.0000 C   0  0
    9.2141    2.3428    0.0000 C   0  0
    9.9241    2.7631    0.0000 C   0  0
    9.9152    3.5877    0.0000 C   0  0
    9.1926    3.9985    0.0000 C   0  0
    8.4852    3.5712    0.0000 C   0  0
    7.7653    3.9754    0.0000 Cl  0  0
   10.6440    2.3589    0.0000 O   0  0
   11.3513    2.7771    0.0000 C   0  0
   10.6264    4.0162    0.0000 Cl  0  0
    7.7842    2.3352    0.0000 N   0  0
  1  2  3  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 21  1  0
 20 16  1  0
 16 17  2  0
 17 14  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
 24  1  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 29 35  1  0
 25 36  1  0
 36 26  1  0
M  END

><pIC50 value against TTDS00247>
9

><pIC50 value against TTDS00270>
5.19976421067265

$$$$

  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 TTDS00270>
6.80966830182971

$$$$

  SciTegic01161211232D

 33 36  0  0  0  0            999 V2000
   -0.3572   -0.4125    0.0000 C   0  0
    0.3572   -0.8250    0.0000 C   0  0
    1.0717   -0.4125    0.0000 C   0  0
    1.7862   -0.8250    0.0000 C   0  0
    1.7862   -1.6500    0.0000 C   0  0
    1.0717   -2.0625    0.0000 C   0  0
    0.3572   -1.6500    0.0000 C   0  0
   -0.3572    0.4125    0.0000 O   0  0
   -1.0717   -0.8250    0.0000 N   0  0
   -1.7862   -0.4125    0.0000 C   0  0
   -2.5006   -0.8250    0.0000 C   0  0
   -3.2151   -0.4125    0.0000 C   0  0
   -3.2151    0.4125    0.0000 C   0  0
   -2.5006    0.8250    0.0000 C   0  0
   -1.7862    0.4125    0.0000 C   0  0
   -3.9296   -0.8250    0.0000 C   0  0
   -4.6441   -1.2375    0.0000 F   0  0
   -4.3421   -0.1105    0.0000 F   0  0
   -3.5171   -1.5395    0.0000 F   0  0
    2.5006   -0.4125    0.0000 N   0  0
    3.2151   -0.8250    0.0000 C   0  0
    3.9296   -0.4125    0.0000 C   0  0
    4.6441   -0.8250    0.0000 C   0  0
    4.6441   -1.6500    0.0000 C   0  0
    3.9296   -2.0625    0.0000 C   0  0
    3.2151   -1.6500    0.0000 N   0  0
    4.6441    1.6500    0.0000 C   0  0
    4.6441    0.8250    0.0000 N   0  0
    3.9296    0.4125    0.0000 C   0  0
    3.2151    0.8250    0.0000 C   0  0
    3.2151    1.6500    0.0000 C   0  0
    3.9296    2.0625    0.0000 N   0  0
    2.5006   -2.0625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 12 16  1  0
  9 10  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 22 29  1  0
 20 21  1  0
  4 20  1  0
  5 33  1  0
M  END

><pIC50 value against TTDS00247>
7.60205999132796

><pIC50 value against TTDS00270>
7.60205999132796

$$$$

  SciTegic01161211253D

 26 29  0  0  0  0            999 V2000
   14.3152    0.2334    0.0000 N   0  0
   14.3141   -0.5940    0.0000 C   0  0
   15.0289   -1.0069    0.0000 N   0  0
   15.0271    0.6461    0.0000 C   0  0
   15.7425    0.2370    0.0000 C   0  0
   15.7427   -0.5894    0.0000 C   0  0
   16.5288   -0.8446    0.0000 N   0  0
   17.0145   -0.1758    0.0000 C   0  0
   16.5284    0.4926    0.0000 N   0  0
   15.0246    1.4711    0.0000 N   0  0
   14.3089    1.8815    0.0000 C   0  0
   14.3098    2.7058    0.0000 C   0  0
   13.5950    3.1160    0.0000 C   0  0
   12.8807    2.7014    0.0000 C   0  0
   12.8859    1.8721    0.0000 C   0  0
   13.6013    1.4655    0.0000 C   0  0
   13.6006   -1.0076    0.0000 N   0  0
   12.8866   -0.5923    0.0000 C   0  0
   12.1739   -1.0007    0.0000 C   0  0
   12.1690   -1.8261    0.0000 O   0  0
   12.8830   -2.2413    0.0000 C   0  0
   13.6019   -1.8313    0.0000 C   0  0
   12.1645    3.1108    0.0000 S   0  0
   11.4518    2.6952    0.0000 N   0  0
   11.5750    3.7000    0.0000 O   0  0
   12.5708    3.8292    0.0000 O   0  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
 17 18  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  4 10  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 17  1  0
  5  6  1  0
 14 23  1  0
 10 11  1  0
 23 24  1  0
 23 25  2  0
 11 12  2  0
 23 26  2  0
M  END

><pIC50 value against TTDS00247>
7.69897000433602

><pIC50 value against TTDS00270>
5.86966623150499

$$$$

  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 TTDS00270>
6.56863623584101

$$$$

  SciTegic07061118172D

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

><pIC50 value against TTDS00247>
5.74472749489669

><pIC50 value against TTDS00270>
7.92081875395237

$$$$

  CDK    9/16/09,9:44

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.6041    0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    1.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059    1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377   -0.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165    1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327    1.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517    1.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    0.7501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -2.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -2.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -3.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4660    1.9952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    1.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -0.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.00436480540245

><pIC50 value against TTDS00270>
6.67778070526608

$$$$

  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 TTDS00270>
8.09691001300806

$$$$

  SciTegic12111210002D

 38 43  0  0  0  0            999 V2000
    2.5000    0.8625    0.0000 C   0  0
    3.2125   -0.3750    0.0000 C   0  0
    1.7833    1.2750    0.0000 C   0  0
    2.5000    0.0375    0.0000 N   0  0
    3.2125   -1.2000    0.0000 C   0  0
    1.0708    0.8625    0.0000 C   0  0
    1.7833    2.1000    0.0000 C   0  0
    3.2125    1.2750    0.0000 N   0  0
    0.3542    1.2750    0.0000 C   0  0
    1.0708    2.5125    0.0000 C   0  0
    2.5000    2.5125    0.0000 N   0  0
    3.9292   -1.6125    0.0000 C   0  0
    2.6000   -1.7542    0.0000 O   0  0
   -2.5042    2.1000    0.0000 N   0  0
   -3.9333    1.2750    0.0000 N   0  0
    1.0708    0.0375    0.0000 O   0  0
    3.9292    0.0375    0.0000 C   0  0
    3.2125    2.1000    0.0000 C   0  0
    0.3542    2.1000    0.0000 C   0  0
    3.7542   -2.4208    0.0000 O   0  0
    2.9375   -2.5083    0.0000 C   0  0
    4.6417   -1.2000    0.0000 C   0  0
    4.6417   -0.3750    0.0000 C   0  0
   -1.0750   -1.2000    0.0000 O   0  0
   -3.9333    2.1000    0.0000 C   0  0
   -3.2167    0.8625    0.0000 C   0  0
   -3.2167    2.5125    0.0000 C   0  0
   -2.5042    1.2750    0.0000 C   0  0
    0.3542   -0.3750    0.0000 C   0  0
    3.9292    0.8625    0.0000 Cl  0  0
   -0.3583    2.5125    0.0000 O   0  0
    0.3542   -1.2000    0.0000 C   0  0
   -0.3583    0.0375    0.0000 C   0  0
   -1.7875    2.5125    0.0000 C   0  0
   -1.0750    2.1000    0.0000 C   0  0
   -4.6458    0.8625    0.0000 C   0  0
   -0.3583   -1.6125    0.0000 C   0  0
   -1.0750   -0.3750    0.0000 C   0  0
  2  4  1  0
  3  1  1  0
  4  1  1  0
  5  2  1  0
  6  3  1  0
  7  3  2  0
  8  1  2  0
  9  6  2  0
 10  7  1  0
 11 18  2  0
 12  5  2  0
 13  5  1  0
 14 34  1  0
 15 26  1  0
 16  6  1  0
 17  2  2  0
 18  8  1  0
 19  9  1  0
 20 12  1  0
 21 13  1  0
 22 23  2  0
 23 17  1  0
 24 37  1  0
 25 27  1  0
 26 28  1  0
 27 14  1  0
 28 14  1  0
 29 16  1  0
 30 17  1  0
 31 19  1  0
 32 29  1  0
 33 29  1  0
 34 35  1  0
 35 31  1  0
 36 15  1  0
 37 32  1  0
 38 33  1  0
  7 11  1  0
 19 10  2  0
 22 12  1  0
 20 21  1  0
 24 38  1  0
 15 25  1  0
M  END

><pIC50 value against TTDS00247>
9

><pIC50 value against TTDS00270>
6.69897000433602

$$$$

  Mrv0541 04051115152D          

 36 40  0  0  0  0            999 V2000
   -1.6702    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -1.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9077    2.2682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7327    0.8392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4552   -0.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398   -0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    0.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2002   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0  0  0  0
 25 26  2  0  0  0  0
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 12  8  1  0  0  0  0
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 11 12  2  0  0  0  0
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 10 23  1  0  0  0  0
 18 23  1  0  0  0  0
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  3 20  1  0  0  0  0
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  3  4  1  0  0  0  0
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  4  5  2  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  5 29  1  0  0  0  0
  6 22  1  0  0  0  0
 30 29  1  0  0  0  0
 35 30  1  1  0  0  0
 35 31  1  0  0  0  0
 34 35  1  0  0  0  0
 36 31  1  0  0  0  0
 32 31  1  0  0  0  0
 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.14266750356873

><pIC50 value against TTDS00270>
7.52287874528034

$$$$

  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
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    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 TTDS00270>
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 TTDS00270>
7.33724216831843

$$$$

  CDK    9/16/09,9:44

 27 30  0  0  0  0  0  0  0  0999 V2000
    5.8648  -16.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810  -15.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782  -15.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630  -14.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924  -16.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924  -17.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0064  -17.5284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7210  -17.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171  -16.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0024  -15.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502  -15.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525  -15.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364  -14.6369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175  -15.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192  -15.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359  -16.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0095  -18.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2941  -18.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946  -19.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220  -18.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7261  -19.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114  -20.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032  -14.6380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9989  -15.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5783  -17.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100  -20.8281    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4431  -19.9878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.4089353929735

><pIC50 value against TTDS00270>
7.65757731917779

$$$$

  Mrv0541 04051115152D          

 29 32  0  0  0  0            999 V2000
   -0.9920   -3.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -0.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    2.6330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    0.1580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  0  0  0  0
 20 17  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
8.24565166428898

><pIC50 value against TTDS00270>
6.19654288435159

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    5.2861   -0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2849   -1.1732    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9997   -1.5860    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7162   -1.1727    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7133   -0.3422    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9979    0.0670    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -1.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1401   -1.1719    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8539   -1.5855    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1413   -0.3469    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8564    0.0645    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5668   -0.3528    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2814    0.0579    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2831    0.8838    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5642    1.2972    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8526    0.8841    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5629   -1.1778    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.1367    1.2941    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5701   -1.5851    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8560   -1.1720    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8612   -0.3472    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1479    0.0658    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4321   -0.3462    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4341   -1.1754    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1480   -1.5847    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7174    0.0660    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0032   -0.3469    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2885    0.0652    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4258   -0.3477    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1405    0.0644    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8547   -0.3485    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4253   -1.1727    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1396   -1.5856    0.0000 C   0  0  0  0  0  0           0  0  0
 16 11  1  0     0  0
  7  8  1  0     0  0
 12 17  1  0     0  0
 16 18  1  0     0  0
  8  9  2  0     0  0
  2 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 28 29  1  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 29 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.18045606445813

><pIC50 value against TTDS00270>
6.03151705144607

$$$$

  Mrv0541 04051115152D          

 27 29  0  0  0  0            999 V2000
   -4.0996   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9065   -0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3190    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    0.7175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -0.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    1.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880    1.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    0.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -0.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314   -2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -2.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -0.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314   -0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  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
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  0  0  0  0
 11 13  2  0  0  0  0
 12 11  1  0  0  0  0
 17 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 15  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 27  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 24 26  2  0  0  0  0
 24 25  1  0  0  0  0
 27 26  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
5.30102999566398

><pIC50 value against TTDS00270>
7.11350927482752

$$$$

  SciTegic01161211233D

 33 36  0  0  0  0            999 V2000
   -4.4248  -17.8438    0.0000 C   0  0
   -4.4260  -18.6715    0.0000 C   0  0
   -3.7130  -19.0843    0.0000 C   0  0
   -2.9936  -18.6709    0.0000 C   0  0
   -2.9968  -17.8399    0.0000 C   0  0
   -3.7150  -17.4310    0.0000 C   0  0
   -3.7143  -19.9094    0.0000 C   0  0
   -3.7218  -20.7315    0.0000 F   0  0
   -2.8893  -19.9139    0.0000 F   0  0
   -4.5394  -19.9080    0.0000 F   0  0
   -2.2843  -17.4237    0.0000 C   0  0
   -1.5678  -17.8327    0.0000 N   0  0
   -2.2884  -16.5988    0.0000 O   0  0
   -0.8553  -17.4167    0.0000 C   0  0
   -0.1429  -17.8284    0.0000 C   0  0
    0.5691  -17.4130    0.0000 C   0  0
    0.5654  -16.5871    0.0000 C   0  0
   -0.1562  -16.1783    0.0000 C   0  0
   -0.8652  -16.5960    0.0000 C   0  0
    1.2773  -16.1701    0.0000 C   0  0
    1.2834  -17.8209    0.0000 N   0  0
    1.2851  -18.6470    0.0000 C   0  0
    2.7108  -17.8180    0.0000 N   0  0
    1.9940  -17.4042    0.0000 C   0  0
    3.4248  -17.4047    0.0000 C   0  0
    1.9911  -16.5792    0.0000 O   0  0
    2.7124  -18.6440    0.0000 C   0  0
    1.9999  -19.0529    0.0000 C   0  0
    1.9988  -19.8725    0.0000 C   0  0
    2.7093  -20.2843    0.0000 N   0  0
    3.4226  -19.8703    0.0000 C   0  0
    3.4203  -19.0520    0.0000 N   0  0
    4.1382  -20.2811    0.0000 N   0  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 17 20  1  0
 21 22  1  0
  7 10  1  0
  2  3  1  0
  5 11  1  0
  5  6  2  0
 21 24  1  0
 22 28  1  0
 27 23  1  0
 23 24  1  0
 16 21  1  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 24 26  2  0
 11 13  2  0
  1  2  2  0
 27 28  2  0
 12 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  2  0
 14 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
 15 16  1  0
 31 33  1  0
M  END

><pIC50 value against TTDS00247>
7.88605664769316

><pIC50 value against TTDS00270>
8.39794000867204

$$$$

  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 TTDS00270>
7.2518119729938

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00247>
9.08092190762393

><pIC50 value against TTDS00270>
7.63827216398241

$$$$

  SciTegic01161211242D

 36 40  0  0  0  0            999 V2000
   12.6738   -0.9588    0.0000 N   0  0
   11.9586   -0.5459    0.0000 C   0  0
   11.2476   -0.9573    0.0000 C   0  0
   11.2461   -1.7826    0.0000 N   0  0
   11.9618   -2.1949    0.0000 C   0  0
   12.6790   -1.7819    0.0000 C   0  0
   10.5314   -2.1948    0.0000 C   0  0
   14.1027   -0.9583    0.0000 C   0  0
   14.1016   -1.7857    0.0000 C   0  0
   14.8164   -2.1985    0.0000 C   0  0
   15.5328   -1.7852    0.0000 C   0  0
   15.5300   -0.9547    0.0000 C   0  0
   14.8146   -0.5455    0.0000 C   0  0
   16.2480   -2.1966    0.0000 N   0  0
   16.9618   -1.7829    0.0000 C   0  0
   17.6735   -2.1948    0.0000 N   0  0
   17.6659   -0.5447    0.0000 C   0  0
   16.9555   -0.9600    0.0000 N   0  0
   18.3860   -0.9559    0.0000 C   0  0
   18.3849   -1.7815    0.0000 C   0  0
   19.0982   -2.1934    0.0000 N   0  0
   19.8130   -1.7809    0.0000 C   0  0
   19.8101   -0.9522    0.0000 C   0  0
   19.0963   -0.5440    0.0000 C   0  0
   19.0980   -3.0184    0.0000 C   0  0
   20.5282   -2.1923    0.0000 O   0  0
   20.5180   -0.5383    0.0000 C   0  0
   21.2344   -0.9498    0.0000 C   0  0
   21.9468   -0.5352    0.0000 C   0  0
   21.9440    0.2907    0.0000 C   0  0
   21.2230    0.7002    0.0000 C   0  0
   20.5135    0.2833    0.0000 C   0  0
   19.7964    0.6911    0.0000 Cl  0  0
   21.2367   -1.7748    0.0000 Cl  0  0
   13.3882   -0.5460    0.0000 C   0  0
   13.3880    0.2790    0.0000 O   0  0
  8  9  2  0
 17 18  1  0
 18 15  2  0
  2  3  1  0
  9 10  1  0
 19 20  1  0
  3  4  1  0
 20 21  1  0
 10 11  2  0
 21 22  1  0
  4  5  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
 24 19  1  0
  5  6  1  0
 21 25  1  0
 12 13  2  0
 22 26  2  0
 13  8  1  0
  1  2  1  0
 27 28  2  0
 11 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 23 27  1  0
 15 16  1  0
 32 33  1  0
 16 20  2  0
 28 34  1  0
  1  6  1  0
  8 35  1  0
 19 17  2  0
 35 36  2  0
 35  1  1  0
M  END

><pIC50 value against TTDS00247>
7.45593195564972

><pIC50 value against TTDS00270>
6.62893213772826

$$$$

  CDK    9/16/09,9:48

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.7783    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9274   -0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6474    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6436    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200    1.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834    2.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    1.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   -1.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3623   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7868   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4966    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7767    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135   -0.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2086    1.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274    0.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
  7 13  1  6  0  0  0 
  3  6  2  0  0  0  0 
  8 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 23  1  1  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.44369749923271

><pIC50 value against TTDS00270>
6.15490195998574

$$$$

  CDK    9/16/09,9:44

 29 32  0  0  0  0  0  0  0  0999 V2000
    5.4247    0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1412    1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383    1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229    2.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8527    0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8527   -0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5670   -0.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2818   -0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778    0.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5630    1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099    1.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959    2.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786    1.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701   -1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544   -1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550   -2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2827   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -3.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    2.2496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5594    1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384   -0.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5747   -3.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667   -4.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3996   -3.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.44369749923271

><pIC50 value against TTDS00270>
8.67778070526608

$$$$

  CDK    9/16/09,9:44

 27 30  0  0  0  0  0  0  0  0999 V2000
   -1.1624  -16.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462  -16.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491  -15.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642  -14.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651  -16.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651  -17.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792  -17.7815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937  -17.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897  -16.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752  -16.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770  -16.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747  -15.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907  -14.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095  -15.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078  -16.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912  -16.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823  -18.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668  -19.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674  -19.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946  -19.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987  -19.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841  -20.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239  -14.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716  -15.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490  -17.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158  -20.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214  -21.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 21 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.56863623584101

><pIC50 value against TTDS00270>
7.55284196865778

$$$$

  CDK    9/16/09,9:47

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.8701  -10.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4599  -10.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8757  -11.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7053  -11.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1133  -10.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6910  -10.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349  -10.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9383  -10.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3591  -11.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3425  -10.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1840  -11.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5994  -12.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4237  -12.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8286  -11.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4034  -10.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5806  -10.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8441  -13.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2489  -13.7180    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5570  -12.5953    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1361  -13.4340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4522   -9.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6272   -9.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2093   -8.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2201  -10.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6179   -8.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2007   -7.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3749   -7.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679   -8.0944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3875   -8.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  5  8  1  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
  1 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 24  2  0  0  0  0 
 11 12  2  0  0  0  0 
 23 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.42481215507234

><pIC50 value against TTDS00270>
6.96657624451305

$$$$

  CDK    9/16/09,9:44

 27 30  0  0  0  0  0  0  0  0999 V2000
   -1.2583   -8.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -8.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449   -7.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601   -6.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -8.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -9.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834   -9.7305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980   -9.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -8.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -8.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729   -8.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -7.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867   -6.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056   -7.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -8.0851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872   -8.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865  -10.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711  -10.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716  -11.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990  -10.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031  -11.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884  -12.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199   -6.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -7.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -9.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911  -13.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782  -13.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.82390874094432

><pIC50 value against TTDS00270>
7.76955107862173

$$$$

  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 TTDS00270>
7.88605664769316

$$$$

  SciTegic01161211243D

 43 47  0  0  0  0            999 V2000
   10.8194    1.8125    0.0000 C   0  0
   10.8182    0.9852    0.0000 C   0  0
   11.5331    0.5723    0.0000 C   0  0
   12.2495    0.9856    0.0000 C   0  0
   12.2466    1.8162    0.0000 C   0  0
   11.5313    2.2253    0.0000 C   0  0
   10.1034    0.5732    0.0000 N   0  0
   10.1048    2.2249    0.0000 C   0  0
   12.9646    0.5743    0.0000 C   0  0
   12.9659   -0.2507    0.0000 O   0  0
   13.6784    0.9879    0.0000 N   0  0
   14.3936    0.5765    0.0000 C   0  0
   14.3902   -0.2469    0.0000 C   0  0
   15.1045   -0.6582    0.0000 C   0  0
   15.8193   -0.2445    0.0000 C   0  0
   15.8153    0.5847    0.0000 C   0  0
   15.1005    0.9923    0.0000 C   0  0
   16.5277    1.0009    0.0000 C   0  0
   17.2375    1.4208    0.0000 F   0  0
   16.9458    0.2897    0.0000 F   0  0
   16.1098    1.7122    0.0000 F   0  0
    9.3893    0.9863    0.0000 C   0  0
    9.3900    1.8113    0.0000 O   0  0
    8.6745    0.5744    0.0000 C   0  0
    7.9611    0.9896    0.0000 C   0  0
    7.2468    0.5784    0.0000 N   0  0
    7.2457   -0.2475    0.0000 C   0  0
    7.9649   -0.6604    0.0000 C   0  0
    8.6763   -0.2468    0.0000 C   0  0
    7.9689   -1.4869    0.0000 C   0  0
    7.3028   -1.9736    0.0000 S   0  0
    7.5599   -2.7576    0.0000 C   0  0
    8.3850   -2.7553    0.0000 C   0  0
    8.6376   -1.9700    0.0000 C   0  0
   16.5349   -0.6550    0.0000 C   0  0
   16.5373   -1.4800    0.0000 N   0  0
   15.8208   -1.8891    0.0000 C   0  0
   15.8212   -2.7105    0.0000 C   0  0
   16.5350   -3.1248    0.0000 N   0  0
   17.2501   -2.7114    0.0000 C   0  0
   17.2514   -1.8838    0.0000 C   0  0
   16.5343   -3.9498    0.0000 C   0  0
   15.8195   -4.3616    0.0000 C   0  0
 18 21  1  0
  2  3  1  0
  7 22  1  0
  9 11  1  0
 22 23  2  0
  5  6  2  0
 22 24  1  0
 11 12  1  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
 30 31  1  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  1  8  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 30  2  0
 28 30  1  0
 16 17  2  0
 15 35  1  0
 17 12  1  0
 35 36  1  0
 36 37  1  0
 16 18  1  0
  4  9  1  0
 18 19  1  0
  4  5  1  0
 36 41  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 18 20  1  0
 39 42  1  0
  9 10  2  0
 42 43  1  0
M  END

><pIC50 value against TTDS00247>
6.30102999566398

><pIC50 value against TTDS00270>
6.30102999566398

$$$$

  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 TTDS00270>
7.92081875395237

$$$$

  SciTegic01161211242D

 33 36  0  0  0  0            999 V2000
   10.4027  -19.6125    0.0000 C   0  0
   10.4016  -20.4398    0.0000 C   0  0
   11.1164  -20.8527    0.0000 C   0  0
   11.8328  -20.4394    0.0000 C   0  0
   11.8300  -19.6088    0.0000 C   0  0
   11.1146  -19.1997    0.0000 C   0  0
   12.5480  -20.8507    0.0000 N   0  0
   13.2618  -20.4371    0.0000 C   0  0
   13.9735  -20.8489    0.0000 N   0  0
   13.9659  -19.1989    0.0000 C   0  0
   13.2555  -19.6142    0.0000 N   0  0
   14.6860  -19.6101    0.0000 C   0  0
   14.6849  -20.4357    0.0000 C   0  0
   15.3982  -20.8476    0.0000 N   0  0
   16.1130  -20.4351    0.0000 C   0  0
   16.1101  -19.6064    0.0000 C   0  0
   15.3963  -19.1982    0.0000 C   0  0
   15.3980  -21.6726    0.0000 C   0  0
   16.8282  -20.8464    0.0000 O   0  0
   16.8180  -19.1925    0.0000 C   0  0
   17.5344  -19.6039    0.0000 C   0  0
   18.2468  -19.1894    0.0000 C   0  0
   18.2440  -18.3635    0.0000 C   0  0
   17.5230  -17.9539    0.0000 C   0  0
   16.8135  -18.3708    0.0000 C   0  0
   16.0964  -17.9631    0.0000 Cl  0  0
   17.5367  -20.4289    0.0000 Cl  0  0
    9.6882  -19.2001    0.0000 N   0  0
    8.9738  -19.6128    0.0000 C   0  0
    8.2592  -19.2005    0.0000 C   0  0
    8.9740  -20.4378    0.0000 O   0  0
    7.5449  -19.6131    0.0000 C   0  0
    6.8303  -19.2008    0.0000 N   0  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 29 31  2  0
 14 15  1  0
 30 32  1  0
  3  4  2  0
 32 33  1  0
M  END

><pIC50 value against TTDS00247>
7.74472749489669

><pIC50 value against TTDS00270>
6.62160209905186

$$$$

  CDK    9/16/09,9:44

 31 35  0  0  0  0  0  0  0  0999 V2000
   -0.1835   -9.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -9.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299   -8.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853   -8.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -9.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441  -10.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581  -10.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727  -10.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -9.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -9.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982   -9.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -8.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120   -8.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -8.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -9.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -9.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612  -11.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458  -12.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463  -13.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737  -12.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778  -13.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631  -13.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -8.1023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   -8.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300  -10.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658  -14.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514  -14.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522  -15.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660  -15.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807  -15.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816  -14.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 31  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.85387196432176

><pIC50 value against TTDS00270>
7.88605664769316

$$$$

  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 TTDS00270>
8.22184874961636

$$$$

  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 TTDS00270>
7.69897000433602

$$$$

  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
   -3.0973  -12.8666    0.0000 C   0  0
   -3.0984  -13.6940    0.0000 C   0  0
   -2.3836  -14.1069    0.0000 C   0  0
   -1.6672  -13.6935    0.0000 C   0  0
   -1.6700  -12.8630    0.0000 C   0  0
   -2.3854  -12.4539    0.0000 C   0  0
   -0.9520  -14.1049    0.0000 N   0  0
   -0.2382  -13.6913    0.0000 C   0  0
    0.4735  -14.1031    0.0000 N   0  0
    0.4659  -12.4531    0.0000 C   0  0
   -0.2445  -12.8684    0.0000 N   0  0
    1.1860  -12.8643    0.0000 C   0  0
    1.1849  -13.6898    0.0000 C   0  0
    1.8982  -14.1018    0.0000 N   0  0
    2.6130  -13.6893    0.0000 C   0  0
    2.6101  -12.8606    0.0000 C   0  0
    1.8963  -12.4524    0.0000 C   0  0
    1.8980  -14.9268    0.0000 C   0  0
    3.3282  -14.1006    0.0000 O   0  0
    3.3180  -12.4466    0.0000 C   0  0
    4.0344  -12.8581    0.0000 C   0  0
    4.7468  -12.4436    0.0000 C   0  0
    4.7440  -11.6177    0.0000 C   0  0
    4.0230  -11.2081    0.0000 C   0  0
    3.3135  -11.6250    0.0000 C   0  0
    2.5964  -11.2172    0.0000 Cl  0  0
    4.0367  -13.6831    0.0000 Cl  0  0
   -3.8118  -12.4543    0.0000 N   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00247>
7.44369749923271

><pIC50 value against TTDS00270>
6.30891850787703

$$$$

  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 TTDS00270>
8

$$$$

  CDK    9/16/09,9:48

 21 23  0  0  0  0  0  0  0  0999 V2000
   13.6273   -5.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6260   -6.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3384   -6.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3365   -5.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0540   -5.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0531   -6.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661   -6.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4845   -6.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4854   -5.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7678   -5.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1974   -6.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9123   -6.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6236   -6.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3380   -6.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3406   -5.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6226   -5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9112   -5.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0549   -5.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9130   -5.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3325   -4.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0507   -6.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5 10  1  0  0  0  0 
 15 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1 19  1  0  0  0  0 
  7  8  2  0  0  0  0 
  4 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 14 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.79588001734407

><pIC50 value against TTDS00270>
5.22914798835786

$$$$

  SciTegic01161211242D

 33 36  0  0  0  0            999 V2000
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    3.1391   -8.5940    0.0000 C   0  0
    3.8539   -9.0069    0.0000 C   0  0
    4.5703   -8.5936    0.0000 C   0  0
    4.5675   -7.7630    0.0000 C   0  0
    3.8521   -7.3539    0.0000 C   0  0
    5.2855   -9.0049    0.0000 N   0  0
    5.9993   -8.5913    0.0000 C   0  0
    6.7110   -9.0031    0.0000 N   0  0
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    7.4235   -7.7643    0.0000 C   0  0
    7.4224   -8.5899    0.0000 C   0  0
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    8.8505   -8.5893    0.0000 C   0  0
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    8.1338   -7.3524    0.0000 C   0  0
    8.1355   -9.8268    0.0000 C   0  0
    9.5657   -9.0006    0.0000 O   0  0
    9.5555   -7.3467    0.0000 C   0  0
   10.2719   -7.7581    0.0000 C   0  0
   10.9843   -7.3436    0.0000 C   0  0
   10.9815   -6.5177    0.0000 C   0  0
   10.2605   -6.1081    0.0000 C   0  0
    9.5510   -6.5250    0.0000 C   0  0
    8.8339   -6.1173    0.0000 Cl  0  0
   10.2742   -8.5831    0.0000 Cl  0  0
    2.4257   -7.3543    0.0000 N   0  0
    1.7113   -7.7670    0.0000 C   0  0
    0.9967   -7.3547    0.0000 C   0  0
    0.2824   -7.7673    0.0000 C   0  0
   -0.4322   -7.3550    0.0000 O   0  0
    0.9965   -6.5297    0.0000 O   0  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 15 16  1  0
 31 32  1  0
  7  8  1  0
 30 33  1  0
M  END

><pIC50 value against TTDS00247>
7.42021640338319

><pIC50 value against TTDS00270>
6.37571790416433

$$$$

  Mrv0541 04051115152D          

 30 34  0  0  0  0            999 V2000
   -0.2093    3.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    3.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    3.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2197    0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9341    2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    4.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2197   -1.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2093   -1.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9238   -2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -2.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -1.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9078   -1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -1.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  2  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  0  0  0  0
 12  8  1  0  0  0  0
  9 10  2  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 19  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 20 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.39794000867204

><pIC50 value against TTDS00270>
8.21467016498923

$$$$
