
  SciTegic01161211262D

 35 39  0  0  0  0            999 V2000
   -2.9543  -21.6625    0.0000 C   0  0
   -2.9555  -22.4907    0.0000 C   0  0
   -2.2400  -22.9040    0.0000 C   0  0
   -1.5228  -22.4902    0.0000 N   0  0
   -1.5257  -21.6589    0.0000 C   0  0
   -2.2418  -21.2494    0.0000 C   0  0
   -0.8121  -21.2433    0.0000 O   0  0
   -0.0954  -21.6535    0.0000 C   0  0
   -0.0956  -22.4770    0.0000 C   0  0
    0.6203  -22.8871    0.0000 C   0  0
    1.3349  -22.4714    0.0000 C   0  0
    0.6126  -21.2350    0.0000 C   0  0
    1.3272  -21.6417    0.0000 C   0  0
    2.0346  -21.2263    0.0000 C   0  0
    2.0286  -20.4044    0.0000 C   0  0
    1.3094  -19.9996    0.0000 C   0  0
    0.6049  -20.4173    0.0000 C   0  0
   -2.2471  -20.4264    0.0000 C   0  0
   -1.5315  -20.0120    0.0000 C   0  0
   -1.5336  -19.1870    0.0000 C   0  0
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   -2.9612  -20.0185    0.0000 N   0  0
    2.1187  -22.7334    0.0000 N   0  0
    2.8312  -22.3172    0.0000 C   0  0
   -3.6847  -18.7867    0.0000 N   0  0
   -4.3971  -19.2043    0.0000 C   0  0
    3.5484  -22.7266    0.0000 N   0  0
    2.8271  -21.4915    0.0000 O   0  0
    4.2615  -22.3101    0.0000 C   0  0
    4.9764  -22.7206    0.0000 C   0  0
    5.6891  -22.3048    0.0000 C   0  0
    5.6854  -21.4781    0.0000 C   0  0
    4.9631  -21.0690    0.0000 C   0  0
    4.2535  -21.4871    0.0000 C   0  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
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 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
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 22 26  1  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 25 28  1  0
  1  2  2  0
 25 29  2  0
 13 14  2  0
 28 30  1  0
  5  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 15 16  2  0
 33 34  1  0
  7  8  1  0
 34 35  2  0
 35 30  1  0
M  END

><pIC50 value against TTDC00006>
7.2839966563652

><pIC50 value against TTDC00139>
7.63827216398241

$$$$

  SciTegic01161211243D

 26 28  0  0  0  0            999 V2000
   15.9735   -9.6208    0.0000 C   0  0
   15.9746  -10.4482    0.0000 C   0  0
   16.6905  -10.8591    0.0000 N   0  0
   17.4059  -10.4439    0.0000 C   0  0
   17.4009   -9.6134    0.0000 N   0  0
   16.6843   -9.2062    0.0000 C   0  0
   18.1221  -10.8534    0.0000 S   0  0
   16.6797   -8.3812    0.0000 N   0  0
   17.3918   -7.9647    0.0000 C   0  0
   18.1484   -8.2976    0.0000 C   0  0
   18.6970   -7.6814    0.0000 C   0  0
   18.2804   -6.9692    0.0000 N   0  0
   17.4746   -7.1454    0.0000 N   0  0
   18.1255  -11.6784    0.0000 C   0  0
   17.4113  -12.0929    0.0000 C   0  0
   17.4144  -12.9171    0.0000 C   0  0
   18.1311  -13.3274    0.0000 C   0  0
   18.8462  -12.9074    0.0000 C   0  0
   18.8395  -12.0846    0.0000 C   0  0
   18.1358  -14.1524    0.0000 N   0  0
   18.8525  -14.5609    0.0000 C   0  0
   18.8570  -15.3859    0.0000 C   0  0
   19.5646  -14.1445    0.0000 O   0  0
   19.5179   -7.7630    0.0000 C   0  0
   15.2610  -10.8620    0.0000 C   0  0
   18.1449  -15.8024    0.0000 C   0  0
 12 13  1  0
 13  9  2  0
  1  2  2  0
  7 14  1  0
  4  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
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 17 20  1  0
  4  5  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
  5  6  2  0
 21 23  2  0
  6  1  1  0
 11 24  1  0
 10 11  2  0
  2 25  1  0
 11 12  1  0
 22 26  1  0
M  END

><pIC50 value against TTDC00006>
8.29242982390206

><pIC50 value against TTDC00139>
6.8153085691824

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
   -1.6806    1.0667    0.0000 C   0  0
   -1.6818    0.2393    0.0000 C   0  0
   -0.9669   -0.1735    0.0000 C   0  0
   -0.9687    1.4795    0.0000 C   0  0
   -0.2534    1.0703    0.0000 C   0  0
   -0.2531    0.2393    0.0000 C   0  0
    0.5374   -0.0173    0.0000 N   0  0
    1.0257    0.6552    0.0000 N   0  0
    0.5369    1.3273    0.0000 C   0  0
    0.9565    2.0366    0.0000 C   0  0
    1.7815    2.0278    0.0000 C   0  0
    2.2016    2.7379    0.0000 C   0  0
    3.0238    2.7248    0.0000 C   0  0
    3.4438    3.4340    0.0000 C   0  0
    3.0388    4.1545    0.0000 C   0  0
    2.2096    4.1650    0.0000 C   0  0
    1.7933    3.4501    0.0000 C   0  0
   -2.3952    1.4790    0.0000 N   0  0
   -3.1095    1.0664    0.0000 C   0  0
   -3.8241    1.4787    0.0000 C   0  0
   -3.1093    0.2414    0.0000 O   0  0
   -4.5385    1.0660    0.0000 C   0  0
   -5.2893    1.3993    0.0000 C   0  0
   -5.8412    0.7861    0.0000 C   0  0
   -5.4285    0.0717    0.0000 C   0  0
   -4.6216    0.2435    0.0000 S   0  0
    4.2687    3.4248    0.0000 C   0  0
    4.6732    2.7058    0.0000 N   0  0
    4.2498    1.9999    0.0000 C   0  0
    4.6508    1.2830    0.0000 C   0  0
    5.4761    1.2696    0.0000 N   0  0
    5.8987    1.9792    0.0000 C   0  0
    5.4961    2.7023    0.0000 C   0  0
    5.8779    0.5490    0.0000 C   0  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
  1 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  2  0
  9 10  1  0
 20 22  1  0
 22 23  2  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
  2  3  1  0
 14 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15 16  1  0
 31 34  1  0
M  END

><pIC50 value against TTDC00006>
7.45593195564972

><pIC50 value against TTDC00139>
7.58502665202918

$$$$

          11280715502D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
   10.0775  -13.4953    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3269  -13.8312    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7479  -13.9775    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1660  -12.6772    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8717  -13.6006    0.0000 S   0  0  0  0  0  0           0  0  0
    7.3895  -12.9344    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8717  -12.2640    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6565  -12.5239    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6565  -13.3488    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5645  -12.9344    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250  -10.7893    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1500  -10.7893    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5645  -11.5015    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1500  -12.2179    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250  -12.2179    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9146  -12.9344    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0896  -12.9344    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750  -12.2179    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0896  -11.5015    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9146  -11.5015    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8501  -12.2179    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4397  -11.5015    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6147  -11.5015    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2001  -10.7893    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3752  -10.7893    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0352  -11.5015    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8602  -11.5015    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2748  -10.7893    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8602  -10.0771    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0352  -10.0771    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0997  -10.7893    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750  -13.6465    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8501  -13.6465    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167  -12.3371    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0053  -11.5190    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7600  -11.1831    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4262  -11.6653    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3418  -12.4876    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5870  -12.8235    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8444  -10.3608    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  5  9  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 11 20  1  0     0  0
 15 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 21 22  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 25 30  1  0     0  0
 28 31  1  0     0  0
 24 25  1  0     0  0
 18 21  1  0     0  0
 32 33  1  0     0  0
 17 32  1  0     0  0
 10 14  1  0     0  0
  6 10  1  0     0  0
  2  9  1  0     0  0
 34 35  2  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 39  2  0     0  0
 34 39  1  0     0  0
 36 40  1  0     0  0
  4 34  1  0     0  0
M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
9

$$$$

  SciTegic11161115462D

 27 30  0  0  0  0            999 V2000
    5.8747  -10.7948    0.0000 C   0  0
    5.8737  -11.6220    0.0000 N   0  0
    6.5880  -12.0348    0.0000 C   0  0
    6.5863  -10.3821    0.0000 C   0  0
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    7.3012  -11.6175    0.0000 C   0  0
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    8.3390   -8.4179    0.0000 N   0  0
    7.8543   -9.0855    0.0000 C   0  0
    6.5902  -12.8599    0.0000 N   0  0
    5.8768  -13.2743    0.0000 C   0  0
    5.1187  -12.9398    0.0000 S   0  0
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    4.4449   -8.3204    0.0000 N   0  0
    3.7303   -7.9082    0.0000 C   0  0
    5.1592   -7.9076    0.0000 C   0  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  2  3  2  0
 24 25  1  0
  3  6  1  0
 25 26  1  0
 11 12  2  0
 25 27  1  0
M  END

><pIC50 value against TTDC00006>
7.08618614761628

><pIC50 value against TTDC00139>
7.09151498112135

$$$$

  CDK    6/4/10,11:41

 39 44  0  0  0  0  0  0  0  0999 V2000
    4.1944   -8.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -9.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081  -10.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063   -8.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216   -8.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6224   -9.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377  -10.2091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527   -9.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480   -8.9644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -8.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784  -10.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4796   -7.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7382   -6.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0294   -6.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1701   -6.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9260   -6.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509   -5.2495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0567   -5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4733   -5.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2978   -5.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2851   -4.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0495  -10.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0878   -9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005  -10.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5217  -11.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
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 10  5  1  0  0  0  0 
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 23 26  1  0  0  0  0 
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 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 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 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.85387196432176

><pIC50 value against TTDC00139>
7.22184874961636

$$$$

  CDK    9/16/09,10:6

 34 38  0  0  0  0  0  0  0  0999 V2000
   11.0349    2.7389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5533    2.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0417    1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8208    2.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8246    1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6103    1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0922    2.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6043    2.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7908    0.6181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3460    0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0951   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1521    0.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2905   -0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0396   -1.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5950   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4047   -2.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6519   -1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3449   -3.1299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5377   -3.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2871   -4.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -4.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6474   -4.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9015   -3.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5874   -5.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9172    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3330    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3265    2.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1580    1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5706    0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3948    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8049    1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3847    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5619    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9237    0.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 11  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 23  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 15 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
  7 25  1  0  0  0  0 
 10 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  2  0  0  0  0 
 25 27  2  0  0  0  0 
 11 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
  3  5  1  0  0  0  0 
 28 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  5  6  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  6  7  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 15 16  1  0  0  0  0 
 26 34  1  1  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.22184874961636

><pIC50 value against TTDC00139>
7.31875876262441

$$$$

  SciTegic01161211243D

 25 28  0  0  0  0            999 V2000
   10.7735   -6.5998    0.0000 C   0  0
   10.7722   -7.4273    0.0000 C   0  0
   11.4852   -7.8402    0.0000 C   0  0
   11.4832   -6.1870    0.0000 C   0  0
   12.2014   -6.5957    0.0000 C   0  0
   12.2024   -7.4231    0.0000 C   0  0
   12.9184   -7.8341    0.0000 N   0  0
   13.6337   -7.4188    0.0000 C   0  0
   13.6286   -6.5884    0.0000 N   0  0
   12.9121   -6.1812    0.0000 C   0  0
   14.3499   -7.8284    0.0000 S   0  0
   15.0625   -7.4128    0.0000 C   0  0
   15.7760   -7.8262    0.0000 C   0  0
   16.4881   -7.4113    0.0000 C   0  0
   16.4851   -6.5854    0.0000 C   0  0
   15.7639   -6.1762    0.0000 C   0  0
   15.0546   -6.5933    0.0000 C   0  0
   12.9075   -5.3562    0.0000 N   0  0
   13.6196   -4.9396    0.0000 C   0  0
   14.3761   -5.2726    0.0000 C   0  0
   14.9247   -4.6564    0.0000 C   0  0
   14.5083   -3.9442    0.0000 N   0  0
   13.7023   -4.1204    0.0000 N   0  0
   15.7457   -4.7380    0.0000 C   0  0
   15.7768   -8.6511    0.0000 Cl  0  0
 11 12  1  0
  5  6  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  1  2  2  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
 17 12  1  0
  5  4  2  0
 10 18  1  0
  8  9  1  0
 18 19  1  0
 19 20  1  0
  4  1  1  0
  9 10  2  0
 10  5  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
  8 11  1  0
 21 24  1  0
  2  3  1  0
 13 25  1  0
M  END

><pIC50 value against TTDC00006>
8.30102999566398

><pIC50 value against TTDC00139>
6.35163998901907

$$$$

  SciTegic07111214002D

 31 34  0  0  0  0            999 V2000
    0.0402  -20.2791    0.0000 C   0  0
    0.0391  -21.1065    0.0000 N   0  0
    0.7539  -21.5194    0.0000 C   0  0
    0.7521  -19.8664    0.0000 C   0  0
    1.4675  -20.2755    0.0000 N   0  0
    1.4677  -21.1065    0.0000 C   0  0
    2.2582  -21.3631    0.0000 N   0  0
    2.7465  -20.6906    0.0000 C   0  0
    2.2577  -20.0187    0.0000 C   0  0
   -0.6743  -19.8668    0.0000 C   0  0
    0.7541  -22.3444    0.0000 N   0  0
    0.0850  -22.8262    0.0000 C   0  0
    2.7391  -19.3500    0.0000 C   0  0
    3.5595  -19.3505    0.0000 C   0  0
    3.8110  -18.5648    0.0000 N   0  0
    3.1414  -18.0827    0.0000 N   0  0
    2.4762  -18.5706    0.0000 C   0  0
   -0.7024  -22.5682    0.0000 C   0  0
   -1.1900  -23.2337    0.0000 C   0  0
   -0.7078  -23.9031    0.0000 N   0  0
    0.0779  -23.6513    0.0000 S   0  0
   -2.0150  -23.2304    0.0000 C   0  0
   -2.4304  -23.9432    0.0000 N   0  0
   -3.2546  -23.9347    0.0000 C   0  0
   -3.6699  -24.6434    0.0000 C   0  0
   -3.2638  -25.3619    0.0000 C   0  0
   -2.4378  -25.3672    0.0000 C   0  0
   -2.0180  -24.6540    0.0000 C   0  0
   -2.4458  -26.1917    0.0000 F   0  0
   -1.6167  -25.3667    0.0000 F   0  0
    4.7563  -21.0000    0.0000 Cl  0  0
  1  2  1  0
  5  4  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
 19 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  3 11  1  0
 11 12  1  0
  2  3  2  0
  9 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  1  0
 27 29  1  0
  3  6  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

          11280715512D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -3.5973   -0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5984   -1.1732    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8836   -1.5860    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8854    0.0670    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1700   -0.3422    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1693   -1.1690    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4540   -1.5800    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7389   -1.1652    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7437   -0.3352    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4596    0.0720    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4640    0.8970    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7517    1.3133    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0397    0.9011    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6721    1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6682    2.1426    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0535    2.5511    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7623    2.1332    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3799    2.5598    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0971    2.1521    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8088    2.5693    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1026    1.3271    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5276    2.1569    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2389    2.5734    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2338    3.3993    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5116    3.8068    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8033    3.3880    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3118    0.0665    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3120    0.8915    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3132   -1.5851    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3139   -2.4101    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5  4  1  0     0  0
 15 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 19 21  2  0     0  0
 10  5  2  0     0  0
 20 22  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 20  1  0     0  0
  5  6  1  0     0  0
  1 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  3  6  1  0     0  0
  2 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDC00006>
6.50863830616573

><pIC50 value against TTDC00139>
5.90308998699194

$$$$

  SciTegic01161211223D

 23 25  0  0  0  0            999 V2000
   -0.4921  -11.9372    0.0000 N   0  0
    0.3329  -11.9372    0.0000 C   0  0
    0.7475  -12.6522    0.0000 N   0  0
    0.3329  -13.3673    0.0000 C   0  0
   -0.4921  -13.3673    0.0000 C   0  0
   -0.9026  -14.0824    0.0000 C   0  0
   -1.7277  -14.0824    0.0000 C   0  0
   -2.1422  -13.3673    0.0000 C   0  0
   -1.7277  -12.6522    0.0000 C   0  0
   -0.9026  -12.6522    0.0000 C   0  0
    0.7475  -14.0824    0.0000 N   0  0
   -2.9673  -13.3673    0.0000 O   0  0
   -3.3778  -12.6522    0.0000 C   0  0
   -2.1422  -14.7974    0.0000 O   0  0
   -2.9673  -14.7974    0.0000 C   0  0
    1.5725  -14.0824    0.0000 C   0  0
    1.9830  -13.3673    0.0000 C   0  0
    2.8080  -13.3673    0.0000 C   0  0
    3.2226  -14.0824    0.0000 C   0  0
    2.8080  -14.7974    0.0000 C   0  0
    1.9830  -14.7974    0.0000 C   0  0
    4.0476  -14.0824    0.0000 F   0  0
    3.2226  -12.6522    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  2  0
  5 10  1  0
  4 11  1  0
 12 13  1  0
  8 12  1  0
 14 15  1  0
  7 14  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 19 22  1  0
 18 23  1  0
 11 16  1  0
M  END

><pIC50 value against TTDC00006>
5.18708664335715

><pIC50 value against TTDC00139>
5.13076828026902

$$$$

  CDK    9/16/09,9:48

 24 28  0  0  0  0  0  0  0  0999 V2000
   -1.9158   -1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253   -0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    0.4676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103   -0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154   -0.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152   -0.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743    1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684   -0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035   -0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -0.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -0.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6 11  2  0  0  0  0 
  8  2  2  0  0  0  0 
  7 12  1  0  0  0  0 
  2  4  1  0  0  0  0 
  7 13  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  3  1  0  0  0  0 
  8  9  1  0  0  0  0 
 19 14  1  0  0  0  0 
 20 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  1  0  0  0  0 
 15 16  2  0  0  0  0 
 19 20  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  1  1  0  0  0  0 
  1  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 15  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  2  0  0  0  0 
 16  8  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.69897000433602

><pIC50 value against TTDC00139>
8.69897000433602

$$$$

  CDK    6/4/10,11:41

 41 46  0  0  0  0  0  0  0  0999 V2000
   -0.5889   -9.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901  -10.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247  -10.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -8.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -9.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391  -10.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544  -10.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694  -10.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -9.3811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487   -8.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049  -10.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190  -10.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -8.1489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687   -8.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -6.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -6.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868   -6.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427   -6.8177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676   -5.6662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -5.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -6.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145   -6.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234   -5.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5017   -4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786   -4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338  -10.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480  -10.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628  -10.6287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711  -10.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5838  -10.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887  -11.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8747  -11.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558  -11.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3116  -11.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9071   -4.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7321   -4.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -8.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -8.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 27 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
  1 40  1  0  0  0  0 
 19 14  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.20760831050175

><pIC50 value against TTDC00139>
7.31875876262441

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   11.4282  -15.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4270  -16.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1438  -16.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1420  -15.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8591  -15.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8599  -16.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5770  -16.7299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2897  -16.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2850  -15.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5714  -15.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7104  -16.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944  -16.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7118  -15.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5670  -14.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2770  -13.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9909  -14.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7046  -13.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7007  -12.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9772  -12.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2665  -13.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4127  -12.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1704  -12.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4933  -11.7614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3006  -11.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7201  -12.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5460  -12.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9536  -11.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5333  -10.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7087  -10.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0008  -15.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2874  -15.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764  -15.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631  -15.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594  -14.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502  -13.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4367  -14.2701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371  -15.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508  -15.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250  -13.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9699  -11.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  5  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 30  1  0  0  0  0 
  4  1  1  0  0  0  0 
 30 31  1  0  0  0  0 
 18 19  1  0  0  0  0 
 31 32  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  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 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
 24 23  1  0  0  0  0 
 19 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.52287874528034

><pIC50 value against TTDC00139>
6.19382002601611

$$$$

  SciTegic01161211233D

 21 24  0  0  0  0            999 V2000
    6.9956   -5.6237    0.0000 C   0  0
    6.2810   -6.8663    0.0000 C   0  0
    6.2823   -6.0357    0.0000 C   0  0
    5.4927   -5.7779    0.0000 O   0  0
    5.4907   -7.1217    0.0000 O   0  0
    7.7424   -6.0418    0.0000 C   0  0
    8.4230   -7.2752    0.0000 C   0  0
    9.0008   -6.5024    0.0000 N   0  0
    8.5389   -5.8150    0.0000 C   0  0
    7.7122   -6.8672    0.0000 C   0  0
    6.9965   -7.2778    0.0000 C   0  0
    8.4256   -8.0990    0.0000 C   0  0
    7.7091   -8.5148    0.0000 C   0  0
    6.9982   -8.1025    0.0000 C   0  0
    6.2877   -8.5119    0.0000 C   0  0
    6.2870   -9.3335    0.0000 C   0  0
    7.0027   -9.7440    0.0000 C   0  0
    7.7102   -9.3321    0.0000 C   0  0
    8.8230   -5.0387    0.0000 O   0  0
    5.3175   -7.9301    0.0000 C   0  0
    5.5716   -9.7477    0.0000 O   0  0
  1  3  2  0
  3  4  1  0
 10 11  1  0
 11 14  1  0
  5  2  1  0
 13 12  1  0
 12  7  2  0
  6 10  2  0
  2  3  1  0
 13 14  2  0
  2 11  2  0
 14 15  1  0
 15 16  2  0
  6  1  1  0
 16 17  1  0
 10  7  1  0
 17 18  2  0
 18 13  1  0
  7  8  1  0
  9 19  2  0
  8  9  1  0
  5 20  1  0
  9  6  1  0
 16 21  1  0
M  END

><pIC50 value against TTDC00006>
5.30102999566398

><pIC50 value against TTDC00139>
5.66958622665081

$$$$

  SciTegic07061118172D

 31 34  0  0  0  0            999 V2000
    1.1444  -18.7125    0.0000 C   0  0
    1.1432  -19.5398    0.0000 N   0  0
    1.8581  -19.9527    0.0000 C   0  0
    2.5745  -19.5394    0.0000 N   0  0
    2.5716  -18.7088    0.0000 C   0  0
    1.8563  -18.2997    0.0000 C   0  0
    3.2815  -18.2949    0.0000 C   0  0
    3.9978  -18.7065    0.0000 C   0  0
    3.9865  -17.0565    0.0000 C   0  0
    3.2771  -17.4733    0.0000 C   0  0
    4.7076  -17.4661    0.0000 C   0  0
    4.7060  -18.2898    0.0000 C   0  0
    5.4889  -18.5460    0.0000 N   0  0
    5.9745  -17.8804    0.0000 N   0  0
    5.4915  -17.2131    0.0000 C   0  0
    5.7480  -16.4290    0.0000 N   0  0
    1.8579  -20.7777    0.0000 N   0  0
    0.4298  -18.3001    0.0000 N   0  0
    0.4323  -17.4743    0.0000 C   0  0
   -0.2781  -17.0621    0.0000 C   0  0
   -0.9949  -17.4712    0.0000 C   0  0
   -0.9967  -18.2972    0.0000 C   0  0  2  0  0  0
   -0.2817  -18.7140    0.0000 C   0  0
   -1.7125  -18.7074    0.0000 N   0  0
   -2.4256  -18.2927    0.0000 C   0  0
   -3.1414  -18.7029    0.0000 O   0  0
   -2.4230  -17.4677    0.0000 O   0  0
   -3.8546  -18.2881    0.0000 C   0  0
   -4.5703  -18.6984    0.0000 C   0  0
   -3.8520  -17.4631    0.0000 C   0  0
   -4.5750  -17.8750    0.0000 C   0  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 18 19  1  0
 11  9  1  0
  4  5  1  0
  9 10  2  0
 10  7  1  0
  5  7  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 11 12  2  0
 22 24  1  6
  2  3  1  0
 24 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 25 27  2  0
  1  2  2  0
 26 28  1  0
  3  4  2  0
 28 29  1  0
 12 13  1  0
 28 30  1  0
 13 14  1  0
 28 31  1  0
M  END

><pIC50 value against TTDC00006>
5.8

><pIC50 value against TTDC00139>
5.3

$$$$

  SciTegic01161211252D

 42 47  0  0  0  0            999 V2000
   -4.7089   -6.6864    0.0000 N   0  0
   -3.8839   -6.6808    0.0000 C   0  0
   -3.4654   -7.3937    0.0000 C   0  0
   -2.6405   -7.3882    0.0000 C   0  0
   -2.2268   -8.1011    0.0000 C   0  0
   -2.6334   -8.8147    0.0000 C   0  0
   -3.4584   -8.8203    0.0000 C   0  0
   -3.8769   -8.1121    0.0000 C   0  0
   -0.1278   -8.4968    0.0000 C   0  0
   -0.1333   -7.6717    0.0000 C   0  0
    0.5796   -7.2534    0.0000 C   0  0
    1.2980   -7.6647    0.0000 C   0  0
    1.3036   -8.4898    0.0000 C   0  0
    0.5907   -8.9033    0.0000 N   0  0
   -0.9119   -8.7594    0.0000 N   0  0
   -0.9173   -7.4234    0.0000 C   0  0
   -1.4018   -8.0908    0.0000 C   0  0
    0.1550   -5.1646    0.0000 N   0  0
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    1.2375   -5.9390    0.0000 C   0  0
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   -0.0981   -5.9486    0.0000 C   0  0
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    2.6658   -5.9064    0.0000 C   0  0
    3.3928   -6.3003    0.0000 C   0  0
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    2.7064   -7.5545    0.0000 C   0  0
    1.9840   -7.1615    0.0000 C   0  0
    4.1347   -7.5219    0.0000 N   0  0
    4.8414   -7.0917    0.0000 C   0  0
    5.5638   -7.4847    0.0000 O   0  0
    4.8211   -6.2677    0.0000 N   0  0
    5.5232   -5.8366    0.0000 C   0  0
    5.5039   -5.0079    0.0000 C   0  0
    6.2096   -4.5823    0.0000 C   0  0
    6.9320   -4.9753    0.0000 C   0  0
    6.9524   -5.7993    0.0000 C   0  0
    6.2503   -6.2305    0.0000 C   0  0
   -0.3348   -4.5006    0.0000 C   0  0
   -0.0043   -3.7447    0.0000 C   0  0
   -5.1263   -5.9746    0.0000 C   0  0
   -5.1166   -7.4037    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  3  8  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
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 16 17  2  0
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 18 19  1  0
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 21 22  2  0
 18 22  1  0
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 26 27  2  0
 27 28  1  0
 23 28  2  0
 30 31  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 33 38  2  0
 32 33  1  0
 30 32  1  0
 29 30  1  0
 26 29  1  0
 20 23  1  0
 39 40  1  0
 18 39  1  0
 11 21  1  0
  5 17  1  0
  2  3  1  0
  1 41  1  0
  1  2  1  0
  1 42  1  0
M  END

><pIC50 value against TTDC00006>
7.27572413039921

><pIC50 value against TTDC00139>
7.69897000433602

$$$$

  CDK    6/4/10,11:41

 39 44  0  0  0  0  0  0  0  0999 V2000
   -1.1219   -1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -1.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -2.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -1.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -2.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -0.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    0.1961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588    1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158    1.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    2.6813    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    2.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650    2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904    2.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3977    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    3.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537    3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843   -0.6430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880    0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966    0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    0.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1167   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959   -1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245    0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0  0  0  0 
 23 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  5  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 30  1  0  0  0  0 
  4  1  1  0  0  0  0 
 30 31  1  0  0  0  0 
 18 19  1  0  0  0  0 
 31 32  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  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 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.95860731484177

><pIC50 value against TTDC00139>
6.29242982390206

$$$$

  SciTegic01161211252D

 22 24  0  0  0  0            999 V2000
   11.9928    0.6875    0.0000 C   0  0
   11.9916   -0.1400    0.0000 C   0  0
   12.7045   -0.5530    0.0000 N   0  0
   13.4239   -0.1396    0.0000 C   0  0
   13.4207    0.6916    0.0000 N   0  0
   12.7025    1.1003    0.0000 C   0  0
   14.1386   -0.5514    0.0000 N   0  0
   14.8527   -0.1383    0.0000 C   0  0
   15.5652   -0.5551    0.0000 C   0  0
   16.2788   -0.1426    0.0000 C   0  0
   16.2785    0.6833    0.0000 C   0  0
   15.5586    1.0949    0.0000 C   0  0
   14.8480    0.6801    0.0000 C   0  0
   12.6986    1.9253    0.0000 C   0  0
   13.3652    2.4139    0.0000 S   0  0
   13.1066    3.1973    0.0000 C   0  0
   12.2816    3.1935    0.0000 N   0  0
   12.0305    2.4078    0.0000 C   0  0
   11.3115    2.0028    0.0000 C   0  0
   13.5884    3.8671    0.0000 C   0  0
   16.9920    1.0973    0.0000 N   0  0
   17.7074    0.6865    0.0000 C   0  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
  2  3  1  0
 21 22  1  0
M  END

><pIC50 value against TTDC00006>
7.74472749489669

><pIC50 value against TTDC00139>
7.48148606012211

$$$$

          11280715502D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
   -0.0872  -13.2865    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8419  -13.6223    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9264  -14.4405    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6811  -14.7806    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3432  -14.2941    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2588  -13.4718    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5040  -13.1401    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0028  -12.4683    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5831  -13.7729    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3338  -13.4370    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7889  -13.6718    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2712  -14.3338    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7890  -15.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0041  -14.7484    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0041  -13.9234    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0961  -14.3338    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3357  -16.4789    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5107  -16.4789    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0961  -15.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5107  -15.0503    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3357  -15.0503    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7461  -14.3338    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5710  -14.3338    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9856  -15.0503    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5710  -15.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7461  -15.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9856  -13.6175    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8106  -13.6175    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8106  -15.0503    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2210  -15.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0459  -15.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4605  -16.4789    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2855  -16.4789    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6959  -15.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5208  -15.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9354  -16.4789    0.0000 C   0  0  3  0  0  0           0  0  0
   11.5208  -17.1953    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6959  -17.1953    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7604  -16.4789    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1708  -17.1953    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7655  -15.6029    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  2  7  2  0     0  0
  1  8  2  0     0  0
  1  9  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 11 15  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 17 26  1  0     0  0
 21 26  1  0     0  0
 27 28  1  0     0  0
 23 27  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 29 30  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
 37 38  1  0     0  0
 33 38  1  0     0  0
 39 40  1  0     0  0
 36 39  1  0     0  0
 32 33  1  0     0  0
 24 29  1  0     0  0
 16 20  1  0     0  0
 12 16  1  0     0  0
 10 15  1  0     0  0
  9 10  1  0     0  0
  4 41  1  0     0  0
M  END

><pIC50 value against TTDC00006>
6.95467702121334

><pIC50 value against TTDC00139>
6.86646109162978

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
   -3.0789  -30.1971    0.0000 C   0  0
   -3.0821  -31.0246    0.0000 C   0  0
   -2.3701  -31.4392    0.0000 N   0  0
   -1.6498  -31.0274    0.0000 C   0  0
   -1.6512  -30.1964    0.0000 N   0  0
   -2.3683  -29.7860    0.0000 C   0  0
   -0.9360  -31.4408    0.0000 N   0  0
   -0.2210  -31.0294    0.0000 C   0  0
    0.4906  -31.4477    0.0000 C   0  0
    1.2050  -31.0368    0.0000 C   0  0
    1.2067  -30.2110    0.0000 C   0  0
    0.4877  -29.7977    0.0000 C   0  0
   -0.2238  -30.2110    0.0000 C   0  0
   -2.3703  -28.9610    0.0000 C   0  0
   -1.7026  -28.4738    0.0000 S   0  0
   -1.9594  -27.6895    0.0000 C   0  0
   -2.7846  -27.6918    0.0000 N   0  0
   -3.0374  -28.4770    0.0000 C   0  0
   -3.7572  -28.8802    0.0000 C   0  0
    1.9211  -29.7986    0.0000 N   0  0
    2.6322  -30.2136    0.0000 C   0  0
    3.3445  -29.8047    0.0000 C   0  0
    3.3488  -28.9794    0.0000 N   0  0
    2.6345  -28.5646    0.0000 C   0  0
    1.9159  -28.9752    0.0000 C   0  0
   -1.4760  -27.0209    0.0000 C   0  0
    4.0648  -28.5695    0.0000 S   0  0
    4.7777  -28.9847    0.0000 C   0  0
    4.4686  -27.8519    0.0000 O   0  0
    3.6436  -27.8519    0.0000 O   0  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 11 20  1  0
 20 21  1  0
  9 10  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  6  1  1  0
 16 26  1  0
 12 13  2  0
 23 27  1  0
 13  8  1  0
 27 28  1  0
  1  2  2  0
 27 29  2  0
  6 14  1  0
 27 30  2  0
M  END

><pIC50 value against TTDC00006>
8.03621217265444

><pIC50 value against TTDC00139>
7.74472749489669

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
   16.0274    0.9613    0.0000 C   0  0
   16.0064    0.1341    0.0000 C   0  0
   16.7114   -0.2910    0.0000 C   0  0
   17.4377    0.1005    0.0000 C   0  0
   17.4544    0.9314    0.0000 C   0  0
   16.7486    1.3570    0.0000 C   0  0
   18.1768    1.3329    0.0000 C   0  0
   18.8499    0.8477    0.0000 C   0  0
   19.5173    1.3356    0.0000 C   0  0
   19.2578    2.1199    0.0000 N   0  0
   18.4331    2.1183    0.0000 N   0  0
   19.7434    2.7888    0.0000 C   0  0
   18.8530    0.0229    0.0000 C   0  0
   18.1392   -0.3862    0.0000 C   0  0
   18.1420   -1.2103    0.0000 C   0  0
   18.8590   -1.6231    0.0000 N   0  0
   19.5684   -0.3785    0.0000 C   0  0
   19.5770   -1.1978    0.0000 C   0  0
   20.3591   -1.4460    0.0000 N   0  0
   20.8310   -0.7772    0.0000 C   0  0
   20.3451   -0.1187    0.0000 C   0  0
   15.2867   -0.2589    0.0000 N   0  0
   15.2672   -1.0835    0.0000 C   0  0
   14.5427   -1.4812    0.0000 N   0  0
   15.9675   -1.5150    0.0000 O   0  0
   13.8377   -1.0498    0.0000 C   0  0
   13.8584   -0.2244    0.0000 C   0  0
   12.4307   -0.1873    0.0000 C   0  0
   12.4092   -1.0127    0.0000 C   0  0
   13.1575    0.2022    0.0000 C   0  0
   13.1146   -1.4486    0.0000 C   0  0
   20.5638    2.6999    0.0000 C   0  0
   21.0494    3.3688    0.0000 C   0  0
   21.8698    3.2846    0.0000 O   0  0
 16 18  1  0
 17 13  1  0
 17 18  2  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
  9 10  1  0
  2 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  1  0
  5  6  2  0
 23 25  2  0
 10 12  1  0
 24 26  1  0
 26 27  2  0
  6  1  1  0
 28 29  1  0
  8 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 26 31  1  0
 27 30  1  0
 30 28  2  0
 29 31  2  0
 14 15  1  0
 12 32  1  0
  7  8  1  0
 32 33  1  0
 15 16  2  0
 33 34  1  0
M  END

><pIC50 value against TTDC00006>
6.01367622294923

><pIC50 value against TTDC00139>
8.69897000433602

$$$$

          11280715502D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
    9.7038   -7.1973    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9494   -7.5349    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3693   -7.6820    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7887   -6.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4993   -7.3031    0.0000 S   0  0  0  0  0  0           0  0  0
    7.0104   -6.6377    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4993   -5.9681    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2798   -6.2252    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2798   -7.0502    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1854   -6.6377    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9479   -4.4942    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7729   -4.4942    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1854   -5.2059    0.0000 N   0  0  0  0  0  0           0  0  0
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   10.5431   -6.0416    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6279   -5.2234    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3824   -4.8858    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0520   -5.3706    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9630   -6.1929    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2085   -6.5263    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4672   -4.0635    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  5  9  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
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 15 16  2  0     0  0
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 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 11 20  1  0     0  0
 15 20  1  0     0  0
 21 22  1  0     0  0
 17 21  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 23 24  1  0     0  0
 28 29  1  0     0  0
 29 30  3  0     0  0
 27 28  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 27 31  1  0     0  0
 26 27  1  0     0  0
 18 23  1  0     0  0
 10 14  1  0     0  0
  6 10  1  0     0  0
  2  9  1  0     0  0
 34 35  2  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 39  2  0     0  0
 34 39  1  0     0  0
 36 40  1  0     0  0
  4 34  1  0     0  0
M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
9

$$$$

  CDK    9/16/09,10:6

 37 41  0  0  0  0  0  0  0  0999 V2000
   -3.2776    2.6389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592    1.9690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    1.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203    1.9811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082    2.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217    0.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174   -0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    0.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0 
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 10 12  2  0  0  0  0 
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  2  3  2  0  0  0  0 
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 11 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
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 28 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
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 30 31  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
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 33 28  1  0  0  0  0 
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 33 34  1  0  0  0  0 
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 34 35  1  0  0  0  0 
 16 17  2  0  0  0  0 
 29 36  1  0  0  0  0 
 17 11  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.56863623584101

><pIC50 value against TTDC00139>
6.86966623150499

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -4.7904  -24.9795    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7917  -25.8075    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0777  -26.2230    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0797  -24.5687    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.9305  -25.7991    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9356  -24.9681    0.0000 C   0  0  0  0  0  0           0  0  0
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   -6.2214  -24.9807    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6532  -23.7373    0.0000 O   0  0  0  0  0  0           0  0  0
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   -1.2313  -23.7329    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2455  -22.0820    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9554  -22.4981    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5228  -22.4883    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5223  -23.3129    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1916  -23.7255    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9056  -23.3099    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9012  -22.4820    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1867  -22.0777    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.5347  -20.8407    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.6058  -19.5944    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1748  -19.6013    0.0000 C   0  0  0  0  0  0           0  0  0
 10 15  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  1 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 26 28  2  0     0  0
  3  6  2  0     0  0
 27 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDC00006>
5.44369749923271

><pIC50 value against TTDC00139>
6.72124639904717

$$$$

  SciTegic01181116592D

 22 25  0  0  0  0            999 V2000
    5.1027    0.9125    0.0000 C   0  0
    5.1016    0.0852    0.0000 N   0  0
    5.8164   -0.3277    0.0000 C   0  0
    5.8146    1.3253    0.0000 C   0  0
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    4.3882    1.3249    0.0000 C   0  0
  5  6  1  0
  2  3  2  0
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 11 12  2  0
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 13 14  1  0
 14 10  2  0
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 16 17  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

          11280715502D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    7.4834   -9.4762    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6679   -9.5999    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.5771   -7.2967    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.2845  -11.6989    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8089  -11.0631    0.0000 C   0  0  0  0  0  0           0  0  0
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 34 35  1  0     0  0
 35 36  1  0     0  0
 31 36  1  0     0  0
 30 33  1  0     0  0
 24 27  1  0     0  0
 37 38  1  0     0  0
 23 37  1  0     0  0
 16 20  1  0     0  0
 12 16  1  0     0  0
  2 15  1  0     0  0
 39 40  1  0     0  0
  4 39  1  0     0  0
M  END

><pIC50 value against TTDC00006>
7.25963731050576

><pIC50 value against TTDC00139>
6.54363396687096

$$$$

  SciTegic01161211252D

 27 30  0  0  0  0            999 V2000
    8.5652   -5.2958    0.0000 C   0  0
    8.5641   -6.1232    0.0000 C   0  0
    9.2789   -6.5360    0.0000 C   0  0
    9.2771   -4.8830    0.0000 C   0  0
    9.9925   -5.2922    0.0000 C   0  0
    9.9927   -6.1232    0.0000 C   0  0
   10.7832   -6.3798    0.0000 N   0  0
   11.2715   -5.7073    0.0000 N   0  0
   10.7828   -5.0352    0.0000 C   0  0
   11.2024   -4.3259    0.0000 C   0  0
   12.0273   -4.3347    0.0000 C   0  0
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   12.0392   -2.9124    0.0000 C   0  0
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    7.1363   -5.2961    0.0000 C   0  0
    6.4217   -4.8838    0.0000 C   0  0
    7.1365   -6.1211    0.0000 O   0  0
    7.8493   -6.5351    0.0000 C   0  0
    5.7074   -5.2965    0.0000 C   0  0
    4.9566   -4.9632    0.0000 C   0  0
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    4.8174   -6.2908    0.0000 C   0  0
    5.6242   -6.1190    0.0000 S   0  0
 12 13  2  0
  3  6  2  0
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  5  4  2  0
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 10 11  2  0
 11 12  1  0
  2  3  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
M  END

><pIC50 value against TTDC00006>
7.76955107862173

><pIC50 value against TTDC00139>
7.32790214206428

$$$$

  SciTegic01181116592D

 30 34  0  0  0  0            999 V2000
    6.0694    0.9625    0.0000 C   0  0
    6.0682    0.1352    0.0000 N   0  0
    6.7831   -0.2777    0.0000 C   0  0
    6.7813    1.3753    0.0000 C   0  0
    7.4966    0.9662    0.0000 N   0  0
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    8.2830   -0.1154    0.0000 N   0  0
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    8.2826    1.2217    0.0000 C   0  0
    8.5339    2.0027    0.0000 C   0  0
    9.3184    2.2579    0.0000 C   0  0
    9.3181    3.0829    0.0000 N   0  0
    8.5334    3.3376    0.0000 N   0  0
    8.0488    2.6700    0.0000 C   0  0
    6.7853   -1.1027    0.0000 N   0  0
    6.0718   -1.5172    0.0000 C   0  0
    5.3539   -1.1041    0.0000 S   0  0
    4.7412   -1.6566    0.0000 N   0  0
    5.0774   -2.4100    0.0000 C   0  0
    5.8978   -2.3230    0.0000 C   0  0
    4.6656   -3.1249    0.0000 C   0  0
    5.3548    1.3749    0.0000 C   0  0
    3.8406   -3.1257    0.0000 N   0  0
    3.4280   -2.4109    0.0000 C   0  0
    2.6066   -2.4097    0.0000 C   0  0
    2.1909   -3.1227    0.0000 O   0  0
    2.6028   -3.8387    0.0000 C   0  0
    3.4305   -3.8416    0.0000 C   0  0  2  0  0  0
    3.8429   -4.5561    0.0000 C   0  0
    4.6679   -4.5561    0.0000 O   0  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
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 21 23  1  0
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  2  3  2  0
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 27 28  1  0
 13 14  1  0
 28 29  1  1
 14 10  2  0
 29 30  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic01161211252D

 36 40  0  0  0  0            999 V2000
   -2.9435  -13.9405    0.0000 C   0  0
   -2.9645  -14.7680    0.0000 C   0  0
   -2.2594  -15.1932    0.0000 C   0  0
   -1.5329  -14.8015    0.0000 C   0  0
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   -2.2221  -13.5448    0.0000 C   0  0
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    0.5473  -13.5662    0.0000 C   0  0
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   -0.5372  -12.7832    0.0000 N   0  0
    0.7735  -12.1124    0.0000 C   0  0
   -0.1170  -14.8792    0.0000 C   0  0
   -0.8312  -15.2886    0.0000 C   0  0
   -0.8284  -16.1128    0.0000 C   0  0
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   -3.6845  -15.1612    0.0000 N   0  0
   -3.7040  -15.9860    0.0000 C   0  0
   -4.4286  -16.3839    0.0000 N   0  0
   -3.0035  -16.4176    0.0000 O   0  0
   -5.1338  -15.9522    0.0000 C   0  0
   -5.1132  -15.1265    0.0000 C   0  0
   -6.5413  -15.0894    0.0000 C   0  0
   -6.5627  -15.9152    0.0000 C   0  0
   -5.8143  -14.6998    0.0000 C   0  0
   -5.8572  -16.3513    0.0000 C   0  0
    1.5942  -12.2014    0.0000 C   0  0
    2.0799  -11.5323    0.0000 N   0  0
    1.9292  -12.9503    0.0000 O   0  0
    2.8959  -11.6177    0.0000 C   0  0
    3.2299  -12.3669    0.0000 C   0  0
 17 18  2  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
  9 10  1  0
  2 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  1  0
  5  6  2  0
 23 25  2  0
 10 12  1  0
 24 26  1  0
 26 27  2  0
  6  1  1  0
 28 29  1  0
  8 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 26 31  1  0
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 30 28  2  0
 29 31  2  0
 14 15  1  0
 12 32  1  0
  7  8  1  0
 32 33  1  0
 15 16  2  0
 32 34  2  0
 16 18  1  0
 33 35  1  0
 17 13  1  0
 35 36  1  0
M  END

><pIC50 value against TTDC00006>
5.46954415641532

><pIC50 value against TTDC00139>
7.19382002601611

$$$$

  SciTegic01161211252D

 43 49  0  0  0  0            999 V2000
   -0.0056   -2.0895    0.0000 C   0  0
   -0.0068   -2.9176    0.0000 C   0  0
    0.7088   -3.3309    0.0000 C   0  0
    1.4259   -2.9172    0.0000 N   0  0
    1.4230   -2.0858    0.0000 C   0  0
    0.7070   -1.6763    0.0000 C   0  0
    2.1367   -1.6702    0.0000 O   0  0
    2.8534   -2.0804    0.0000 C   0  0
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    0.7016   -0.8534    0.0000 C   0  0
    1.4172   -0.4389    0.0000 C   0  0
    1.4151    0.3861    0.0000 C   0  0
    0.6982    0.7977    0.0000 N   0  0
   -0.0181    0.3782    0.0000 C   0  0
   -0.0125   -0.4454    0.0000 N   0  0
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   -2.1715    1.6054    0.0000 C   0  0
   -2.8852    2.0134    0.0000 C   0  0
   -3.6002    1.5994    0.0000 N   0  0
   -3.5968    0.7726    0.0000 C   0  0
   -2.8784    0.3599    0.0000 C   0  0
   -4.3165    2.0103    0.0000 C   0  0
   -4.3187    2.8361    0.0000 C   0  0
    5.0012   -3.3068    0.0000 N   0  0
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 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
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 22 24  1  0
 12  8  1  0
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  1  2  2  0
 13 14  2  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 14 15  1  0
 29 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  2  0
 11 34  1  0
  7  8  1  0
 34 35  1  0
 35 36  1  0
 16 17  1  0
 17 12  2  0
 36 39  1  0
 38 37  1  0
 37 35  2  0
  8  9  2  0
 38 39  2  0
 18 19  2  0
 39 40  1  0
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 40 41  2  0
 19 20  1  0
 41 42  1  0
  9 10  1  0
 42 43  2  0
 43 38  1  0
M  END

><pIC50 value against TTDC00006>
6.47886191629596

><pIC50 value against TTDC00139>
7

$$$$

  SciTegic01161211252D

 32 36  0  0  0  0            999 V2000
    9.4396  -23.5240    0.0000 N   0  0
   10.1578  -23.1136    0.0000 C   0  0
   10.1584  -22.2831    0.0000 N   0  0
    9.4447  -21.8710    0.0000 C   0  0
    7.9385  -23.3597    0.0000 C   0  0
    8.7265  -23.1081    0.0000 C   0  0
    8.7297  -22.2802    0.0000 C   0  0
    7.9426  -22.0227    0.0000 S   0  0
    7.4557  -22.6924    0.0000 C   0  0
    9.4462  -21.0460    0.0000 N   0  0
   10.1615  -20.6348    0.0000 C   0  0
   10.1630  -19.8098    0.0000 C   0  0
   10.8783  -19.3987    0.0000 C   0  0
   11.5929  -19.8085    0.0000 C   0  0
   12.3037  -19.3912    0.0000 C   0  0
   12.2977  -18.5653    0.0000 C   0  0
   11.5751  -18.1586    0.0000 C   0  0
   10.8673  -18.5783    0.0000 C   0  0
   13.0084  -18.1463    0.0000 N   0  0
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   13.8166  -19.3723    0.0000 N   0  0
   14.4735  -18.2103    0.0000 N   0  0
   15.0311  -18.8183    0.0000 C   0  0
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   15.0371  -20.2451    0.0000 N   0  0
   15.8619  -20.2406    0.0000 C   0  0
   16.2694  -19.5197    0.0000 C   0  0
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   17.5136  -20.2225    0.0000 F   0  0
   17.5001  -18.7936    0.0000 F   0  0
   17.9167  -19.5083    0.0000 F   0  0
  3  4  2  0
 15 16  2  0
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 16 17  1  0
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 17 18  2  0
 18 13  1  0
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 16 19  1  0
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 21 24  1  0
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 22 20  2  0
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 10 11  1  0
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 27 29  1  0
 13 14  2  0
 29 30  1  0
 29 31  1  0
 14 15  1  0
 29 32  1  0
M  END

><pIC50 value against TTDC00006>
7.76955107862173

><pIC50 value against TTDC00139>
8.30102999566398

$$$$

  CDK    9/16/09,9:50

 30 34  0  0  0  0  0  0  0  0999 V2000
    3.3049  -18.4309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132  -19.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965  -19.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304  -19.1467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362  -19.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151  -20.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9199  -21.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458  -21.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799  -18.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624  -21.6067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460  -21.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488  -20.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642  -19.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772  -21.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760  -20.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640  -20.1075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523  -20.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9660  -19.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525  -18.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629  -19.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9307  -19.0415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673  -17.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608  -17.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579  -19.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658  -20.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0565  -19.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083  -19.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8 27  1  0  0  0  0 
 26  5  1  0  0  0  0 
  5  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 14  1  0  0  0  0 
 13 19  1  0  0  0  0 
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 19 20  1  0  0  0  0 
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 20 21  1  0  0  0  0 
 14 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 11  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23  9  1  0  0  0  0 
  9 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 22  2  0  0  0  0 
 26 27  2  0  0  0  0 
 11 12  1  0  0  0  0 
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 12 13  2  0  0  0  0 
 13 15  1  0  0  0  0 
 14 15  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 26  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.52287874528034

><pIC50 value against TTDC00139>
7.72124639904717

$$$$

  CDK    6/4/10,11:41

 41 46  0  0  0  0  0  0  0  0999 V2000
   -0.2764   -0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -2.1258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2762   -2.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  1  0  0  0  0 
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 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 40  1  0  0  0  0 
  4  1  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.92081875395237

><pIC50 value against TTDC00139>
6.52287874528034

$$$$

  CDK    9/16/09,10:6

 38 42  0  0  0  0  0  0  0  0999 V2000
   10.9694    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9682   -0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6831   -0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6812    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3944    0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3974   -0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1143   -0.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8286   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8216    0.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1042    1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0976    1.8288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2548    0.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2546    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2534   -0.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5393   -0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8245   -0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4002   -1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8087    2.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5980    2.0075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0726    2.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5774    3.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7969    3.0752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8975    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3209    1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1458    1.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9195    1.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5693    1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1626    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5854   -0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4111   -0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8124    0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3873    1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
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 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
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  1 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 25 26  1  0  0  0  0 
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 28 24  2  0  0  0  0 
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 26 29  1  0  0  0  0 
  2 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 32  2  0  0  0  0 
  1  2  2  0  0  0  0 
 31 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  2  0  0  0  0 
  7  8  2  0  0  0  0 
 34 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  2  0  0  0  0 
  5  4  2  0  0  0  0 
 36 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  2  0  0  0  0 
 38 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
9

$$$$

  CDK    9/16/09,9:50

 33 37  0  0  0  0  0  0  0  0999 V2000
   17.2257  -25.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340  -25.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2174  -26.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4512  -25.7175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8570  -26.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4359  -27.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8408  -27.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6666  -27.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0859  -27.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6787  -26.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4007  -24.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9584  -28.1775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6749  -27.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6720  -26.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9566  -26.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2436  -27.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2448  -26.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4569  -26.6784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9686  -27.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4549  -28.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9548  -25.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6684  -25.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3837  -25.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0973  -25.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8516  -25.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9882  -24.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1816  -24.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9109  -27.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3278  -26.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1528  -26.4548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7298  -27.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3168  -26.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7370  -25.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  2  3  2  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 16  1  0  0  0  0 
  5  4  1  0  0  0  0 
 15 21  1  0  0  0  0 
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 21 22  1  0  0  0  0 
  1 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 11  1  0  0  0  0 
 11 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 24  2  0  0  0  0 
  2  4  1  0  0  0  0 
  9 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  7  8  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 17  1  0  0  0  0 
 16 17  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.27572413039921

><pIC50 value against TTDC00139>
6.92081875395237

$$$$

  CDK    9/16/09,10:6

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.7561    2.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    1.4732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458    1.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136    1.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256    2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    0.0223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672   -0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   -0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   -1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -2.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -2.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259   -2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661   -3.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -3.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081   -4.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -5.2962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   -5.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   -4.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -6.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387    1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0544    0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1164    0.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5266    0.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1063    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2834    1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452    0.0601    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 11  1  0  0  0  0 
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 15 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
  7 25  1  0  0  0  0 
 10 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  2  0  0  0  0 
 25 27  2  0  0  0  0 
 11 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
  3  5  1  0  0  0  0 
 28 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  5  6  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  6  7  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 15 16  1  0  0  0  0 
 26 34  1  1  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.04575749056067

><pIC50 value against TTDC00139>
6.52287874528034

$$$$

  SciTegic01161211252D

 43 49  0  0  0  0            999 V2000
    4.2869   -3.2720    0.0000 C   0  0
    4.2608   -4.0996    0.0000 C   0  0
    4.9634   -4.5342    0.0000 C   0  0
    5.6926   -4.1422    0.0000 C   0  0
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    5.0114   -2.8805    0.0000 C   0  0
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    7.1750   -4.2997    0.0000 N   0  0
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    4.2791   -5.8470    0.0000 C   0  0
    5.7246   -6.6462    0.0000 N   0  0
    5.0205   -7.0732    0.0000 C   0  0
    4.2894   -6.6742    0.0000 N   0  0
    5.0395   -7.8984    0.0000 N   0  0
    4.3320   -8.3241    0.0000 C   0  0
    3.6144   -7.9216    0.0000 C   0  0
    2.9074   -8.3464    0.0000 C   0  0
    4.3531   -9.1453    0.0000 C   0  0
    3.6490   -9.5725    0.0000 C   0  0
    2.9261   -9.1718    0.0000 C   0  0
    3.6652  -10.3980    0.0000 N   0  0
    2.9564  -10.8185    0.0000 C   0  0
    2.9706  -11.6404    0.0000 C   0  0
    3.6919  -12.0430    0.0000 O   0  0
    4.4005  -11.6174    0.0000 C   0  0
    4.3879  -10.7893    0.0000 C   0  0
    5.0327   -2.0933    0.0000 N   0  0
    4.3374   -1.6480    0.0000 C   0  0
    3.6041   -2.0275    0.0000 O   0  0
    4.3754   -0.8233    0.0000 C   0  0
    5.1086   -0.4437    0.0000 C   0  0
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    6.5352   -0.5110    0.0000 C   0  0
    6.5737    0.3146    0.0000 C   0  0
    5.8733    0.7599    0.0000 C   0  0
    5.1434    0.3785    0.0000 C   0  0
 22 23  2  0
  7  8  2  0
 23 24  1  0
 24 27  2  0
 11 12  1  0
 26 25  2  0
 25 22  1  0
 26 27  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1  2  2  0
  3  4  2  0
 15 16  2  0
 16 17  1  0
 17 20  2  0
  8 11  1  0
 26 28  1  0
 28 29  1  0
 19 18  2  0
 18 15  1  0
  8 15  1  0
 19 20  1  0
 10  9  2  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  6 34  1  0
  9  7  1  0
  4  7  1  0
 10 11  1  0
  4  5  1  0
  2  3  1  0
 19 21  1  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
M  END

><pIC50 value against TTDC00006>
7.18708664335714

><pIC50 value against TTDC00139>
6.18045606445813

$$$$

  SciTegic01181116592D

 39 44  0  0  0  0            999 V2000
    1.5132  -21.8546    0.0000 N   0  0
    0.6927  -21.7683    0.0000 N   0  0
    0.3571  -22.5220    0.0000 C   0  0
    1.6846  -22.6615    0.0000 C   0  0
    0.9702  -23.0740    0.0000 C   0  0
    1.1417  -23.8810    0.0000 S   0  0
    1.9621  -23.9672    0.0000 C   0  0
    2.2978  -23.2136    0.0000 C   0  0
    2.3747  -24.6817    0.0000 C   0  0
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    3.1996  -24.6817    0.0000 N   0  0
    3.6121  -25.3962    0.0000 C   0  0  1  0  0  0
   -0.4498  -22.6934    0.0000 N   0  0
   -0.6634  -23.4903    0.0000 C   0  0
   -1.4603  -23.7039    0.0000 C   0  0
   -0.0800  -24.0737    0.0000 O   0  0
   -2.0436  -23.1205    0.0000 C   0  0
   -2.8404  -23.3340    0.0000 C   0  0
   -3.0540  -24.1309    0.0000 C   0  0
   -2.4706  -24.7142    0.0000 C   0  0
   -1.6738  -24.5008    0.0000 C   0  0
   -3.8509  -24.3444    0.0000 N   0  0
   -4.4342  -23.7611    0.0000 C   0  0
   -5.2311  -23.9745    0.0000 C   0  0
   -5.4447  -24.7714    0.0000 O   0  0
   -4.8613  -25.3548    0.0000 C   0  0
   -4.0644  -25.1413    0.0000 C   0  0
    3.1996  -26.1106    0.0000 C   0  0
    4.4370  -25.3962    0.0000 C   0  0
    3.6121  -26.8251    0.0000 C   0  0
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    2.3746  -27.5396    0.0000 C   0  0
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    2.3746  -26.1106    0.0000 C   0  0
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    5.6719  -24.5921    0.0000 C   0  0
    5.8439  -23.7831    0.0000 C   0  0
    5.1276  -23.3695    0.0000 C   0  0
    4.5130  -23.9230    0.0000 C   0  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  9 10  2  0
  9 11  1  0
  7  9  1  0
 11 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
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 20 21  2  0
 21 15  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 19 22  1  0
 12 28  1  0
 12 29  1  6
 28 30  2  0
 30 31  1  0
 31 32  2  0
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 33 34  2  0
 34 28  1  0
 29 35  1  0
 35 36  1  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  3  5  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 35  1  0
M  END

><pIC50 value against TTDC00006>
7.74472749489669

><pIC50 value against TTDC00139>
7.34678748622466

$$$$

          11280715502D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
    0.1064  -21.4674    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1954  -20.6492    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4742  -20.1645    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2286  -20.4979    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3134  -21.3202    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6480  -21.8049    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7719  -21.9563    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2608  -21.2867    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2913  -22.6217    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4415  -22.4410    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1959  -22.1034    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6460  -22.3352    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1307  -23.0006    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6460  -23.6702    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8613  -23.4131    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8613  -22.5881    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9557  -23.0006    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1932  -25.1441    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3682  -25.1441    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9557  -24.4324    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3682  -23.7165    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1932  -23.7165    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6057  -23.0006    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4307  -23.0006    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8432  -23.7165    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.6057  -24.4324    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8432  -22.2889    0.0000 O   0  0  0  0  0  0           0  0  0
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    8.6682  -23.7165    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0807  -24.4324    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9057  -24.4324    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3182  -25.1441    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1432  -25.1441    0.0000 N   0  0  3  0  0  0           0  0  0
   11.5557  -24.4324    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3807  -24.4324    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7932  -25.1441    0.0000 C   0  0  3  0  0  0           0  0  0
   12.3807  -25.8599    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5557  -25.8599    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6182  -25.1441    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0307  -25.8599    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3894  -19.3422    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  1  6  2  0     0  0
  7  8  2  0     0  0
  7  9  2  0     0  0
  7 10  1  0     0  0
  1  7  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 12 16  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 18 27  1  0     0  0
 22 27  1  0     0  0
 28 29  1  0     0  0
 24 28  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 30 31  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 34 39  1  0     0  0
 40 41  1  0     0  0
 37 40  1  0     0  0
 33 34  1  0     0  0
 25 30  1  0     0  0
 17 21  1  0     0  0
 13 17  1  0     0  0
 11 16  1  0     0  0
 10 11  1  0     0  0
  3 42  1  0     0  0
M  END

><pIC50 value against TTDC00006>
7.92081875395237

><pIC50 value against TTDC00139>
7.55284196865778

$$$$

          08180812492D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   10.5243  -23.9159    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5231  -24.7439    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2325  -25.1548    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2305  -23.5005    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9497  -23.9118    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9507  -24.7397    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6676  -25.1487    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3840  -24.7355    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3790  -23.9045    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6615  -23.4947    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8085  -23.5014    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8070  -25.1534    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0921  -24.7418    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0934  -23.9171    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6569  -22.6692    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3700  -22.2548    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0833  -22.6648    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0690  -21.0139    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3593  -21.4345    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7918  -21.4247    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7922  -22.2494    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5061  -22.6574    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2155  -22.2463    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2111  -21.4184    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5013  -21.0096    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4973  -20.1842    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2062  -19.7703    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7798  -19.7772    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2023  -18.9449    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9157  -18.5264    0.0000 C   0  0  3  0  0  0           0  0  0
   17.6268  -18.1102    0.0000 F   0  0  0  0  0  0           0  0  0
   17.3356  -19.2391    0.0000 F   0  0  0  0  0  0           0  0  0
   16.5013  -17.8132    0.0000 F   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  1 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 26 28  2  0     0  0
  3  6  2  0     0  0
 27 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 10 15  1  0     0  0
 30 32  1  0     0  0
  1  2  2  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDC00006>
6.03151705144607

><pIC50 value against TTDC00139>
7.79588001734407

$$$$

  Mrv0541 04051115152D          

 14 16  0  0  0  0            999 V2000
   -2.4998    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -0.6770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -0.4221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -0.6770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787   -0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    0.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 13  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END

><pIC50 value against TTDC00006>
6.04095860767891

><pIC50 value against TTDC00139>
5.18708664335715

$$$$

  SciTegic11161115462D

 25 28  0  0  0  0            999 V2000
   10.0583  -19.2865    0.0000 C   0  0
   10.0572  -20.1137    0.0000 N   0  0
   10.7716  -20.5265    0.0000 C   0  0
   10.7699  -18.8737    0.0000 C   0  0
   11.4847  -19.2830    0.0000 N   0  0
   11.4847  -20.1091    0.0000 C   0  0
   12.2705  -20.3644    0.0000 N   0  0
   12.7561  -19.6959    0.0000 C   0  0
   12.2703  -19.0278    0.0000 C   0  0
   12.5229  -18.2444    0.0000 C   0  0
   13.3074  -17.9894    0.0000 C   0  0
   13.3073  -17.1644    0.0000 N   0  0
   12.5226  -16.9095    0.0000 N   0  0
   12.0378  -17.5770    0.0000 C   0  0
   10.7737  -21.3515    0.0000 N   0  0
   10.0603  -21.7660    0.0000 C   0  0
    9.3022  -21.4315    0.0000 S   0  0
    8.7518  -22.0461    0.0000 N   0  0
    9.1663  -22.7595    0.0000 C   0  0
    9.9727  -22.5857    0.0000 C   0  0
    8.8328  -23.5141    0.0000 C   0  0
    9.3436  -18.8742    0.0000 C   0  0
    9.3433  -18.0492    0.0000 F   0  0
    8.6293  -19.2869    0.0000 F   0  0
    8.6275  -18.4615    0.0000 F   0  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 22 23  1  0
 22 24  1  0
  2  3  2  0
 22 25  1  0
M  END

><pIC50 value against TTDC00006>
7.56863623584101

><pIC50 value against TTDC00139>
6.59859945921846

$$$$

  CDK    9/16/09,10:6

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.4444   -0.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -1.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -0.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -1.3366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036   -0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   -0.0892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792    0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    1.1413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702    0.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -1.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294   -1.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -2.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5476    1.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6209    1.3122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0604   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8861   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2874   -0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8623    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6586   -1.5430    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369   -2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5557   -1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690   -0.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -0.1247    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 11 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 21  2  0  0  0  0 
  1 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 27 29  2  0  0  0  0 
  2 14  1  0  0  0  0 
 28 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  2  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 16 17  1  0  0  0  0 
 32 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 20 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19 38  1  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 31 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.44369749923271

><pIC50 value against TTDC00139>
9

$$$$

  SciTegic01161211252D

 41 46  0  0  0  0            999 V2000
   -0.1266   -1.4196    0.0000 C   0  0
   -0.1442   -0.5950    0.0000 C   0  0
    0.5625   -0.1695    0.0000 C   0  0
    1.2869   -0.5687    0.0000 C   0  0
    1.3006   -1.3957    0.0000 C   0  0
    0.5938   -1.8211    0.0000 N   0  0
   -0.9075   -1.6895    0.0000 N   0  0
   -0.9317   -0.3540    0.0000 C   0  0
   -1.4055   -1.0300    0.0000 C   0  0
   -2.2300   -1.0477    0.0000 C   0  0
   -2.6316   -1.7681    0.0000 C   0  0
   -3.4522   -1.7835    0.0000 C   0  0
   -3.8777   -1.0766    0.0000 C   0  0
   -3.4825   -0.3546    0.0000 C   0  0
   -2.6555   -0.3409    0.0000 C   0  0
   -4.7047   -1.0903    0.0000 C   0  0
   -5.1038   -1.8148    0.0000 N   0  0
   -4.6783   -2.5215    0.0000 C   0  0
   -5.0800   -3.2420    0.0000 C   0  0
   -5.9005   -3.2573    0.0000 O   0  0
   -6.3260   -2.5505    0.0000 C   0  0
   -5.9308   -1.8285    0.0000 C   0  0
    0.1138    1.9186    0.0000 N   0  0
    0.9369    1.9300    0.0000 N   0  0
    1.2067    1.1491    0.0000 C   0  0
    0.5488    0.6575    0.0000 C   0  0
   -0.1247    1.1273    0.0000 C   0  0
   -0.3818    2.5741    0.0000 C   0  0
   -0.0647    3.3336    0.0000 C   0  0
    1.9252    0.7400    0.0000 C   0  0
    2.6332    1.1589    0.0000 C   0  0
    3.3535    0.7465    0.0000 C   0  0
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    5.5012   -0.4805    0.0000 O   0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  2  0
  7  9  1  0
  1  7  1  0
  2  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
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 17 18  1  0
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 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
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 13 16  1  0
  9 10  1  0
 23 24  1  0
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 26 27  2  0
 23 27  1  0
 28 29  1  0
 23 28  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 30 35  2  0
 37 38  2  0
 37 39  1  0
 40 41  1  0
 39 40  1  0
 36 37  1  0
 33 36  1  0
 25 30  1  0
  3 26  1  0
M  END

><pIC50 value against TTDC00006>
7.63827216398241

><pIC50 value against TTDC00139>
8.32790214206428

$$$$

  SciTegic01181116592D

 30 34  0  0  0  0            999 V2000
    9.7736  -14.3000    0.0000 C   0  0
    9.7724  -15.1273    0.0000 N   0  0
   10.4872  -15.5402    0.0000 C   0  0
   10.4854  -13.8872    0.0000 C   0  0
   11.2008  -14.2963    0.0000 N   0  0
   11.2011  -15.1228    0.0000 C   0  0
   11.9872  -15.3779    0.0000 N   0  0
   12.4728  -14.7091    0.0000 C   0  0
   11.9867  -14.0408    0.0000 C   0  0
   12.2381  -13.2598    0.0000 C   0  0
   13.0226  -13.0046    0.0000 C   0  0
   13.0223  -12.1796    0.0000 N   0  0
   12.2375  -11.9249    0.0000 N   0  0
   11.7530  -12.5925    0.0000 C   0  0
   10.4894  -16.3652    0.0000 N   0  0
    9.7760  -16.7797    0.0000 C   0  0
    9.0580  -16.3666    0.0000 S   0  0
    8.4454  -16.9191    0.0000 N   0  0
    8.7816  -17.6725    0.0000 C   0  0
    9.6020  -17.5855    0.0000 C   0  0
    8.3698  -18.3874    0.0000 C   0  0
    9.0590  -13.8876    0.0000 C   0  0
    7.5448  -18.3882    0.0000 N   0  0
    7.1322  -17.6734    0.0000 C   0  0
    6.3108  -17.6722    0.0000 C   0  0
    5.8951  -18.3852    0.0000 O   0  0
    6.3070  -19.1012    0.0000 C   0  0
    7.1346  -19.1041    0.0000 C   0  0
    8.7829  -19.1015    0.0000 C   0  0
    9.6079  -19.1007    0.0000 C   0  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 21 23  1  0
 23 24  1  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  1  0
 21 29  1  0
 14 10  2  0
 29 30  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
    9.3027  -10.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3016  -11.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0164  -11.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0146  -10.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7300  -10.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307  -11.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4460  -11.6758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611  -11.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563  -10.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4404  -10.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868  -11.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8726  -11.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4360   -9.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1483   -8.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8603   -9.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5721   -8.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5682   -7.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8465   -7.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377   -7.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2784   -7.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0343   -7.8677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3593   -6.7162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1650   -6.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5816   -7.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4062   -7.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8151   -6.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3934   -5.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5703   -5.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4437  -11.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0205  -11.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079  -11.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030  -12.4955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169  -12.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358  -12.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866  -12.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7988   -5.0971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5882  -10.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880   -9.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 27 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.58502665202918

><pIC50 value against TTDC00139>
7.38721614328026

$$$$

  SciTegic01161211262D

 29 32  0  0  0  0            999 V2000
   -5.8647  -24.5701    0.0000 C   0  0
   -5.8678  -25.3975    0.0000 C   0  0
   -5.1559  -25.8120    0.0000 N   0  0
   -4.4358  -25.4002    0.0000 C   0  0
   -4.4371  -24.5693    0.0000 N   0  0
   -5.1541  -24.1590    0.0000 C   0  0
   -3.7220  -25.8136    0.0000 N   0  0
   -3.0071  -25.4022    0.0000 C   0  0
   -2.2957  -25.8205    0.0000 C   0  0
   -1.5813  -25.4097    0.0000 C   0  0
   -1.5798  -24.5840    0.0000 C   0  0
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   -5.1562  -23.3341    0.0000 C   0  0
   -4.4886  -22.8470    0.0000 S   0  0
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   -5.8231  -22.8502    0.0000 C   0  0
   -6.5430  -23.2534    0.0000 C   0  0
   -4.3177  -21.3571    0.0000 N   0  0
   -0.8654  -24.1716    0.0000 N   0  0
   -0.1544  -24.5866    0.0000 C   0  0
    0.5578  -24.1777    0.0000 C   0  0
    0.5621  -23.3525    0.0000 N   0  0
   -0.1520  -22.9378    0.0000 C   0  0
   -0.8705  -23.3483    0.0000 C   0  0
    1.2781  -22.9427    0.0000 C   0  0
    1.9910  -23.3544    0.0000 O   0  0
    1.2814  -22.1145    0.0000 C   0  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
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 24 25  1  0
 25 26  1  0
 12 13  2  0
 24 27  1  0
 13  8  1  0
  1  2  2  0
 27 28  2  0
 27 29  1  0
M  END

><pIC50 value against TTDC00006>
8.11918640771921

><pIC50 value against TTDC00139>
8.42021640338319

$$$$

  SciTegic01161211252D

 28 32  0  0  0  0            999 V2000
   -2.8350  -11.8885    0.0000 C   0  0
   -2.8361  -12.7159    0.0000 C   0  0
   -2.1213  -13.1288    0.0000 C   0  0
   -2.1231  -11.4756    0.0000 C   0  0
   -1.4076  -11.8848    0.0000 C   0  0
   -1.4074  -12.7160    0.0000 C   0  0
   -0.6169  -12.9726    0.0000 N   0  0
   -0.1285  -12.3000    0.0000 N   0  0
   -0.6173  -11.6278    0.0000 C   0  0
   -0.1976  -10.9185    0.0000 C   0  0
    0.6274  -10.9272    0.0000 C   0  0
    1.0475  -10.2171    0.0000 C   0  0
    1.8698  -10.2302    0.0000 C   0  0
    2.2898   -9.5210    0.0000 C   0  0
    1.8849   -8.8011    0.0000 C   0  0
    1.0555   -8.7949    0.0000 C   0  0
    0.6393   -9.5048    0.0000 C   0  0
   -3.5510  -13.1279    0.0000 N   0  0
   -4.3060  -12.7932    0.0000 C   0  0
   -4.8585  -13.4058    0.0000 C   0  0
   -4.4465  -14.1208    0.0000 C   0  0
   -3.6394  -13.9498    0.0000 C   0  0
   -3.5475  -11.4762    0.0000 C   0  0
   -3.5464  -10.6501    0.0000 C   0  0
   -4.2602  -10.2377    0.0000 C   0  0
   -4.9756  -10.6506    0.0000 N   0  0
   -4.9727  -11.4798    0.0000 C   0  0
   -4.2584  -11.8884    0.0000 C   0  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
  2 18  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
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 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  5  6  1  0
 10 11  2  0
 23 24  2  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
  2  3  1  0
 26 27  1  0
 12 13  2  0
 27 28  2  0
 28 23  1  0
  1 23  1  0
M  END

><pIC50 value against TTDC00006>
6.79588001734407

><pIC50 value against TTDC00139>
7.33724216831843

$$$$

  SciTegic07111214002D

 30 33  0  0  0  0            999 V2000
   19.9902    1.5584    0.0000 C   0  0
   19.9891    0.7310    0.0000 N   0  0
   20.7039    0.3181    0.0000 C   0  0
   20.7021    1.9711    0.0000 C   0  0
   21.4175    1.5620    0.0000 N   0  0
   21.4177    0.7310    0.0000 C   0  0
   22.2082    0.4744    0.0000 N   0  0
   22.6965    1.1469    0.0000 C   0  0
   22.2077    1.8188    0.0000 C   0  0
   19.2757    1.9707    0.0000 C   0  0
   20.7041   -0.5069    0.0000 N   0  0
   20.0350   -0.9887    0.0000 C   0  0
   22.6891    2.4875    0.0000 C   0  0
   23.5095    2.4870    0.0000 C   0  0
   23.7610    3.2727    0.0000 N   0  0
   23.0914    3.7548    0.0000 N   0  0
   22.4262    3.2669    0.0000 C   0  0
   19.2476   -0.7307    0.0000 C   0  0
   18.7600   -1.3962    0.0000 C   0  0
   19.2422   -2.0656    0.0000 N   0  0
   20.0279   -1.8138    0.0000 S   0  0
   17.9349   -1.3931    0.0000 C   0  0
   17.4485   -2.0595    0.0000 N   0  0
   16.6268   -2.0595    0.0000 C   0  0
   16.3703   -2.8435    0.0000 C   0  0
   17.0367   -3.3299    0.0000 C   0  0
   17.7051   -2.8463    0.0000 C   0  0
   16.6167   -4.0417    0.0000 F   0  0
   17.4417   -4.0417    0.0000 F   0  0
   25.1312    1.5625    0.0000 Cl  0  0
  3  6  1  0
  1  2  1  0
  5  4  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
 19 22  1  0
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 22 23  1  0
 23 24  1  0
  3 11  1  0
 11 12  1  0
  2  3  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
  9 13  1  0
 26 28  1  0
 13 14  1  0
 26 29  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  CDK    9/16/09,10:6

 35 38  0  0  0  0  0  0  0  0999 V2000
   -0.5848   -5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -5.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289   -6.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -5.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425   -5.1630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605   -6.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -5.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860   -6.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994   -5.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2680   -5.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118   -4.7497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275   -5.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -4.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2994   -6.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -5.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261   -6.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -7.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -7.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -7.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8379   -3.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -3.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -3.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9638   -3.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -8.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398   -8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538   -6.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
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  2  3  1  0  0  0  0 
 10 11  2  0  0  0  0 
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 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 19  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 26  2  0  0  0  0 
  4  7  1  0  0  0  0 
 28 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 22 32  1  0  0  0  0 
  3  4  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 34  1  0  0  0  0 
  7  8  1  0  0  0  0 
 32 35  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.88605664769316

><pIC50 value against TTDC00139>
9.09691001300806

$$$$

  SciTegic01161211252D

 26 29  0  0  0  0            999 V2000
    4.6564  -13.6076    0.0000 C   0  0
    5.2150  -14.2140    0.0000 C   0  0
    5.9671  -13.8740    0.0000 C   0  0
    5.8750  -13.0534    0.0000 N   0  0
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    6.4854  -12.4948    0.0000 C   0  0
    5.2270  -15.0357    0.0000 C   0  0
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    6.7225  -15.1732    0.0000 C   0  0
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    8.4607  -16.5226    0.0000 C   0  0
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   10.5120  -15.7747    0.0000 C   0  0
   10.9153  -15.0524    0.0000 N   0  0
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   10.4886  -14.3477    0.0000 C   0  0
    3.7945  -15.0567    0.0000 Cl  0  0
  4  6  1  0
  2  3  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
  3  4  1  0
 16 17  2  0
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 17 18  1  0
  4  5  1  0
 18 19  2  0
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 19 20  1  0
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 21 16  1  0
 14 16  1  0
 11  7  1  0
 19 22  1  0
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 22 23  1  0
 11 12  2  0
 23 24  1  0
  5  1  2  0
 23 25  1  0
  1  2  1  0
  8 26  1  0
M  END

><pIC50 value against TTDC00006>
8.10237290870956

><pIC50 value against TTDC00139>
9.21467016498923

$$$$

  SciTegic01161211252D

 38 42  0  0  0  0            999 V2000
   10.1392   -8.6168    0.0000 C   0  0
    9.3143   -8.6264    0.0000 C   0  0
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   18.2983   -7.4154    0.0000 O   0  0
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  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  1  0
  8 10  1  0
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 31 32  1  0
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 34 35  2  0
 34 36  1  0
 37 38  1  0
 36 37  1  0
 33 34  1  0
 30 33  1  0
 22 27  1  0
 14 23  1  0
M  END

><pIC50 value against TTDC00006>
7.4089353929735

><pIC50 value against TTDC00139>
8.76955107862173

$$$$

  Mrv0541 04051115152D          

 23 25  0  0  0  0            999 V2000
   -0.2453    3.8448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    3.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    2.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6578    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    0.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2921   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -1.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -1.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5049   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -0.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 13  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 23 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  2  19   1  20  -1
M  END

><pIC50 value against TTDC00006>
7.13667713987954

><pIC50 value against TTDC00139>
7.24412514432751

$$$$

  SciTegic07061118172D

 31 34  0  0  0  0            999 V2000
   25.4777  -13.5166    0.0000 C   0  0
   25.4766  -14.3440    0.0000 N   0  0
   26.1914  -14.7569    0.0000 C   0  0
   26.9078  -14.3435    0.0000 N   0  0
   26.9050  -13.5130    0.0000 C   0  0
   26.1896  -13.1039    0.0000 C   0  0
   27.6148  -13.0991    0.0000 C   0  0
   28.3311  -13.5106    0.0000 C   0  0
   28.3199  -11.8606    0.0000 C   0  0
   27.6104  -12.2775    0.0000 C   0  0
   29.0409  -12.2703    0.0000 C   0  0
   29.0393  -13.0940    0.0000 C   0  0
   29.8222  -13.3501    0.0000 N   0  0
   30.3078  -12.6846    0.0000 N   0  0
   29.8248  -12.0173    0.0000 C   0  0
   30.0813  -11.2332    0.0000 N   0  0
   26.1912  -15.5819    0.0000 N   0  0
   24.7632  -13.1043    0.0000 N   0  0
   24.7657  -12.2785    0.0000 C   0  0
   24.0552  -11.8663    0.0000 C   0  0
   23.3384  -12.2754    0.0000 C   0  0
   23.3366  -13.1014    0.0000 C   0  0  1  0  0  0
   24.0516  -13.5182    0.0000 C   0  0
   22.6209  -13.5116    0.0000 N   0  0
   21.9077  -13.0968    0.0000 C   0  0
   21.1919  -13.5071    0.0000 O   0  0
   21.9103  -12.2718    0.0000 O   0  0
   20.4788  -13.0923    0.0000 C   0  0
   19.7630  -13.5025    0.0000 C   0  0
   20.4814  -12.2673    0.0000 C   0  0
   19.7583  -12.6792    0.0000 C   0  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 18 19  1  0
 11  9  1  0
  4  5  1  0
  9 10  2  0
 10  7  1  0
  5  7  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 11 12  2  0
 22 24  1  1
  2  3  1  0
 24 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 25 27  2  0
  1  2  2  0
 26 28  1  0
  3  4  2  0
 28 29  1  0
 12 13  1  0
 28 30  1  0
 13 14  1  0
 28 31  1  0
M  END

><pIC50 value against TTDC00006>
5.2

><pIC50 value against TTDC00139>
6.5

$$$$

  CDK    9/16/09,10:6

 28 31  0  0  0  0  0  0  0  0999 V2000
   10.2027  -15.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016  -16.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164  -16.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9146  -15.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6300  -15.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6307  -16.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3460  -16.8133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0611  -16.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0563  -15.5686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3404  -15.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7736  -16.8041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360  -14.3364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0483  -13.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8027  -14.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3515  -13.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9352  -12.9187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1292  -13.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1724  -13.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4855  -16.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1975  -16.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9090  -16.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9044  -15.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1824  -15.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4739  -15.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6158  -15.1386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3333  -15.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0447  -15.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3394  -16.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0 
  3  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  1  2  2  0  0  0  0 
  7  8  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 13  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 11 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
  8 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.56863623584101

$$$$

  SciTegic01181116592D

 30 34  0  0  0  0            999 V2000
   -0.9348   -6.3041    0.0000 C   0  0
   -0.9359   -7.1316    0.0000 N   0  0
   -0.2211   -7.5444    0.0000 C   0  0
   -0.2229   -5.8915    0.0000 C   0  0
    0.4925   -6.3005    0.0000 N   0  0
    0.4927   -7.1270    0.0000 C   0  0
    1.2788   -7.3821    0.0000 N   0  0
    1.7645   -6.7133    0.0000 C   0  0
    1.2784   -6.0449    0.0000 C   0  0
    1.5297   -5.2640    0.0000 C   0  0
    2.3143   -5.0087    0.0000 C   0  0
    2.3140   -4.1837    0.0000 N   0  0
    1.5292   -3.9291    0.0000 N   0  0
    1.0446   -4.5968    0.0000 C   0  0
   -0.2189   -8.3695    0.0000 N   0  0
   -0.9323   -8.7839    0.0000 C   0  0
   -1.6503   -8.3708    0.0000 S   0  0
   -2.2629   -8.9233    0.0000 N   0  0
   -1.9268   -9.6768    0.0000 C   0  0
   -1.1064   -9.5898    0.0000 C   0  0
   -2.3386  -10.3916    0.0000 C   0  0
   -1.6493   -5.8919    0.0000 C   0  0
   -3.1636  -10.3923    0.0000 N   0  0
   -3.5761   -9.6777    0.0000 C   0  0
   -4.3975   -9.6765    0.0000 C   0  0  1  0  0  0
   -4.8132  -10.3894    0.0000 O   0  0
   -4.4013  -11.1054    0.0000 C   0  0  1  0  0  0
   -3.5737  -11.1083    0.0000 C   0  0
   -4.8156  -11.8188    0.0000 C   0  0
   -4.8080   -8.9607    0.0000 C   0  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 21 23  1  0
 23 24  1  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  1  0
 27 29  1  1
 14 10  2  0
 25 30  1  1
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic01161211262D

 35 40  0  0  0  0            999 V2000
    2.6052   -6.2426    0.0000 C   0  0
    2.6041   -7.0721    0.0000 C   0  0
    3.3207   -7.4860    0.0000 C   0  0
    4.0389   -7.0716    0.0000 N   0  0
    4.0361   -6.2390    0.0000 C   0  0
    3.3189   -5.8288    0.0000 C   0  0
    4.7508   -5.8228    0.0000 O   0  0
    5.4686   -6.2336    0.0000 C   0  0
    5.4684   -7.0583    0.0000 C   0  0
    6.1853   -7.4691    0.0000 C   0  0
    6.9010   -7.0528    0.0000 C   0  0
    6.1776   -5.8145    0.0000 C   0  0
    6.8933   -6.2218    0.0000 C   0  0
    7.6018   -5.8057    0.0000 C   0  0
    7.5958   -4.9825    0.0000 C   0  0
    6.8754   -4.5771    0.0000 C   0  0
    6.1699   -4.9955    0.0000 C   0  0
    3.3135   -5.0046    0.0000 C   0  0
    4.0302   -4.5896    0.0000 C   0  0
    4.0281   -3.7632    0.0000 C   0  0
    3.3100   -3.3511    0.0000 N   0  0
    2.5926   -3.7711    0.0000 C   0  0
    2.5982   -4.5961    0.0000 N   0  0
    7.6199   -7.4618    0.0000 N   0  0
    8.4005   -7.1909    0.0000 C   0  0
    9.0812   -7.6607    0.0000 S   0  0
    8.6426   -6.3964    0.0000 N   0  0
    9.4695   -6.3800    0.0000 C   0  0
    9.7359   -7.1594    0.0000 C   0  0
   10.5422   -7.3170    0.0000 C   0  0
   11.0831   -6.6963    0.0000 C   0  0
   10.8120   -5.9153    0.0000 C   0  0
   10.0063   -5.7614    0.0000 C   0  0
    1.8737   -3.3623    0.0000 N   0  0
    1.1601   -3.7805    0.0000 C   0  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
 25 26  1  0
  5  6  2  0
  6  1  1  0
 26 29  1  0
 28 27  1  0
 27 25  2  0
 12 13  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 33 28  1  0
 15 16  2  0
 22 34  1  0
  7  8  1  0
 34 35  1  0
M  END

><pIC50 value against TTDC00006>
6.42021640338319

><pIC50 value against TTDC00139>
6.84466396253494

$$$$

          11280715502D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    8.3510  -14.9778    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625  -15.6461    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0203  -14.2247    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1725  -15.0753    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8232  -15.0019    0.0000 S   0  0  0  0  0  0           0  0  0
    5.7349  -15.8229    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4852  -16.1678    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0393  -15.5541    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6320  -14.8368    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0175  -16.2303    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9968  -18.7040    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7141  -18.2967    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7230  -17.4727    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0108  -17.0581    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2935  -17.4654    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5791  -17.0471    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8617  -17.4545    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8587  -18.2802    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5672  -18.6968    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2846  -18.2894    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1413  -18.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1325  -19.5115    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4151  -19.9189    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4099  -20.7409    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250  -22.3796    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6858  -21.9759    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6926  -21.1482    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0196  -20.7337    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7304  -21.1373    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7357  -21.9593    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1511  -17.0342    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4338  -17.4416    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6629  -14.4106    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4768  -14.5031    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9693  -13.8419    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6366  -13.0852    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8208  -12.9891    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3303  -13.6539    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7904  -13.9303    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  5  9  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 11 20  1  0     0  0
 15 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 21 22  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 25 30  1  0     0  0
 24 27  1  0     0  0
 18 21  1  0     0  0
 31 32  1  0     0  0
 17 31  1  0     0  0
 10 14  1  0     0  0
  6 10  1  0     0  0
  2  8  1  0     0  0
 33 34  2  0     0  0
 34 35  1  0     0  0
 35 36  2  0     0  0
 36 37  1  0     0  0
 37 38  2  0     0  0
 33 38  1  0     0  0
 35 39  1  0     0  0
  4 33  1  0     0  0
M  END

><pIC50 value against TTDC00006>
6.23807216157947

><pIC50 value against TTDC00139>
7.92081875395237

$$$$

  SciTegic01161211262D

 43 48  0  0  0  0            999 V2000
   12.2359   -8.3439    0.0000 C   0  0
   12.2812   -7.5189    0.0000 C   0  0
   13.0171   -7.1482    0.0000 C   0  0
   13.7070   -7.5979    0.0000 C   0  0
   13.6617   -8.4230    0.0000 C   0  0
   12.9265   -8.7983    0.0000 N   0  0
   11.4370   -8.5557    0.0000 N   0  0
   11.5110   -7.2235    0.0000 C   0  0
   10.9901   -7.8615    0.0000 C   0  0
   10.1650   -7.8163    0.0000 C   0  0
    9.7154   -8.5062    0.0000 C   0  0
    8.8903   -8.4609    0.0000 C   0  0
    8.5197   -7.7250    0.0000 C   0  0
    8.9694   -7.0351    0.0000 C   0  0
    9.7945   -7.0804    0.0000 C   0  0
   10.2441   -6.3904    0.0000 C   0  0
    8.4406   -9.1508    0.0000 C   0  0
    7.6156   -9.1055    0.0000 N   0  0
    7.2806   -8.3523    0.0000 C   0  0
    7.1272   -9.7737    0.0000 C   0  0
   12.7197   -5.0321    0.0000 N   0  0
   13.5447   -5.0775    0.0000 N   0  0
   13.7565   -5.8764    0.0000 C   0  0
   13.0624   -6.3232    0.0000 C   0  0
   12.4244   -5.8024    0.0000 C   0  0
   12.2736   -4.3426    0.0000 C   0  0
   12.6516   -3.6029    0.0000 C   0  0
   14.4751   -6.2864    0.0000 C   0  0
   15.1829   -5.8660    0.0000 C   0  0
   15.9017   -6.2753    0.0000 C   0  0
   15.9081   -7.1004    0.0000 C   0  0
   15.1956   -7.5160    0.0000 C   0  0
   14.4815   -7.1114    0.0000 C   0  0
   16.6270   -7.5050    0.0000 N   0  0
   17.3348   -7.0894    0.0000 C   0  0
   18.0536   -7.4940    0.0000 O   0  0
   17.3284   -6.2643    0.0000 N   0  0
   18.0410   -5.8440    0.0000 C   0  0
   18.0345   -5.0189    0.0000 C   0  0
   18.7471   -4.6033    0.0000 C   0  0
   19.4660   -5.0079    0.0000 C   0  0
   19.4723   -5.8329    0.0000 C   0  0
   18.7598   -6.2533    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  2  0
  7  9  1  0
  1  7  1  0
  2  8  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
 15 16  1  0
 18 19  1  0
 18 20  1  0
 17 18  1  0
 12 17  1  0
  9 10  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 21 25  1  0
 26 27  1  0
 21 26  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 28 33  2  0
 35 36  2  0
 35 37  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 38 43  2  0
 37 38  1  0
 34 35  1  0
 31 34  1  0
 23 28  1  0
  3 24  1  0
M  END

><pIC50 value against TTDC00006>
6.94692155651658

><pIC50 value against TTDC00139>
7.22184874961636

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
   -4.4764  -12.2916    0.0000 C   0  0
   -4.4776  -13.1190    0.0000 C   0  0
   -3.7628  -13.5319    0.0000 C   0  0
   -3.7646  -11.8789    0.0000 C   0  0
   -3.0492  -12.2880    0.0000 C   0  0
   -3.0489  -13.1190    0.0000 C   0  0
   -2.2585  -13.3756    0.0000 N   0  0
   -1.7701  -12.7031    0.0000 N   0  0
   -2.2589  -12.0310    0.0000 C   0  0
   -1.8393  -11.3217    0.0000 C   0  0
   -1.0143  -11.3305    0.0000 C   0  0
   -0.5943  -10.6205    0.0000 C   0  0
    0.2279  -10.6336    0.0000 C   0  0
    0.6479   -9.9244    0.0000 C   0  0
    0.2430   -9.2045    0.0000 C   0  0
   -0.5862   -9.1984    0.0000 C   0  0
   -1.0025   -9.9082    0.0000 C   0  0
    1.4729   -9.9335    0.0000 C   0  0
    1.8774  -10.6526    0.0000 N   0  0
    1.4540  -11.3585    0.0000 C   0  0
    1.8550  -12.0753    0.0000 C   0  0
    2.6802  -12.0888    0.0000 N   0  0
    3.1029  -11.3791    0.0000 C   0  0
    2.7002  -10.6560    0.0000 C   0  0
    3.0820  -12.8093    0.0000 C   0  0
   -5.1944  -11.8775    0.0000 C   0  0
   -5.9090  -11.4652    0.0000 N   0  0
   -3.7670  -11.0539    0.0000 C   0  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 14 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  1  1  0
  9 10  1  0
  5  6  1  0
 10 11  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 11 12  1  0
  2  3  1  0
 26 27  3  0
  1 26  1  0
 12 13  2  0
  4 28  1  0
M  END

><pIC50 value against TTDC00006>
6.55284196865778

><pIC50 value against TTDC00139>
7.22914798835786

$$$$

  CDK    9/16/09,9:46

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.2428  -18.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689  -18.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248  -17.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538  -16.7304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870  -17.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472  -18.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923  -19.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609  -19.9426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3733  -18.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221  -19.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4238  -19.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9775  -19.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7240  -18.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228  -18.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551  -18.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327  -18.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446  -19.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821  -20.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082  -20.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883  -19.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442  -20.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625  -21.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948  -20.6670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732  -20.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232  -19.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902  -18.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063  -16.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9637  -20.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  2  3  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
  9  6  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3  4  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  1 15  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  5  1  1  0  0  0  0 
 18 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 17 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
  8 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
5.49485002168009

><pIC50 value against TTDC00139>
5.0087739243075

$$$$

  SciTegic01161211232D

 35 40  0  0  0  0            999 V2000
    2.2912   -4.0270    0.0000 C   0  0
    2.2901   -4.8564    0.0000 C   0  0
    3.0067   -5.2704    0.0000 C   0  0
    3.7249   -4.8560    0.0000 N   0  0
    3.7221   -4.0233    0.0000 C   0  0
    3.0049   -3.6132    0.0000 C   0  0
    4.4368   -3.6071    0.0000 O   0  0
    5.1546   -4.0179    0.0000 C   0  0
    5.1544   -4.8427    0.0000 C   0  0
    5.8713   -5.2534    0.0000 C   0  0
    6.5870   -4.8372    0.0000 C   0  0
    5.8637   -3.5988    0.0000 C   0  0
    6.5794   -4.0061    0.0000 C   0  0
    7.2879   -3.5900    0.0000 C   0  0
    7.2819   -2.7669    0.0000 C   0  0
    6.5615   -2.3614    0.0000 C   0  0
    5.8560   -2.7798    0.0000 C   0  0
    2.9996   -2.7890    0.0000 C   0  0
    3.7163   -2.3739    0.0000 C   0  0
    3.7142   -1.5476    0.0000 C   0  0
    2.9961   -1.1354    0.0000 N   0  0
    2.2787   -1.5555    0.0000 C   0  0
    2.2843   -2.3804    0.0000 N   0  0
    7.3059   -5.2462    0.0000 N   0  0
    8.0866   -4.9752    0.0000 C   0  0
    8.7672   -5.4451    0.0000 O   0  0
    8.3287   -4.1808    0.0000 N   0  0
    9.1556   -4.1644    0.0000 C   0  0
    9.4220   -4.9436    0.0000 C   0  0
   10.2283   -5.1013    0.0000 C   0  0
   10.4981   -3.6997    0.0000 C   0  0
    9.6923   -3.5457    0.0000 C   0  0
    1.5598   -1.1467    0.0000 N   0  0
    0.8462   -1.5648    0.0000 C   0  0
   10.7691   -4.4807    0.0000 C   0  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
 25 26  1  0
  5  6  2  0
  6  1  1  0
 26 29  1  0
 28 27  1  0
 27 25  2  0
 12 13  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 35  2  0
 14 15  1  0
 35 31  1  0
  3  4  2  0
 31 32  2  0
 32 28  1  0
 15 16  2  0
 22 33  1  0
  7  8  1  0
 33 34  1  0
M  END

><pIC50 value against TTDC00006>
6.85078088734462

><pIC50 value against TTDC00139>
6.87289520163519

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
    9.1157   -1.2053    0.0000 C   0  0
    9.1145   -2.0335    0.0000 C   0  0
    9.8301   -2.4468    0.0000 C   0  0
   10.5472   -2.0330    0.0000 N   0  0
   10.5443   -1.2017    0.0000 C   0  0
    9.8283   -0.7922    0.0000 C   0  0
   11.2580   -0.7861    0.0000 O   0  0
   11.9747   -1.1963    0.0000 C   0  0
   11.9744   -2.0198    0.0000 C   0  0
   12.6903   -2.4298    0.0000 C   0  0
   13.4049   -2.0141    0.0000 C   0  0
   12.6827   -0.7778    0.0000 C   0  0
   13.3971   -1.1844    0.0000 C   0  0
   14.1045   -0.7690    0.0000 C   0  0
   14.0986    0.0529    0.0000 C   0  0
   13.3793    0.4576    0.0000 C   0  0
   12.6749    0.0399    0.0000 C   0  0
    9.8229    0.0308    0.0000 C   0  0
   10.5385    0.4452    0.0000 C   0  0
   10.5364    1.2702    0.0000 C   0  0
    9.8195    1.6818    0.0000 N   0  0
    9.1032    1.2623    0.0000 C   0  0
    9.1088    0.4387    0.0000 N   0  0
   14.1232   -2.4224    0.0000 N   0  0
   14.8408   -2.0152    0.0000 C   0  0
    8.3853    1.6706    0.0000 N   0  0
    7.6729    1.2530    0.0000 C   0  0
   15.5529   -2.4336    0.0000 N   0  0
   14.8470   -1.1895    0.0000 O   0  0
   16.2711   -2.0261    0.0000 C   0  0
   16.9832   -2.4444    0.0000 C   0  0
   16.2773   -1.2003    0.0000 C   0  0
   17.0114   -1.6668    0.0000 C   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
  5  6  2  0
 22 26  1  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 25 28  1  0
  1  2  2  0
 25 29  2  0
 13 14  2  0
 28 30  1  0
  5  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  1  0
  3  4  2  0
 30 33  1  0
M  END

><pIC50 value against TTDC00006>
6.64781748188864

><pIC50 value against TTDC00139>
7.25963731050576

$$$$

  SciTegic11161115462D

 24 28  0  0  0  0            999 V2000
   29.9353  -19.8890    0.0000 C   0  0
   29.9343  -20.7162    0.0000 N   0  0
   30.6486  -21.1290    0.0000 C   0  0
   30.6469  -19.4763    0.0000 C   0  0
   31.3617  -19.8857    0.0000 N   0  0
   31.3618  -20.7117    0.0000 C   0  0
   32.1475  -20.9669    0.0000 N   0  0
   32.6330  -20.2986    0.0000 C   0  0
   32.1474  -19.6303    0.0000 C   0  0
   32.3998  -18.8470    0.0000 C   0  0
   33.1844  -18.5920    0.0000 C   0  0
   33.1843  -17.7670    0.0000 N   0  0
   32.3996  -17.5121    0.0000 N   0  0
   31.9149  -18.1797    0.0000 C   0  0
   30.6508  -21.9541    0.0000 N   0  0
   29.9375  -22.3685    0.0000 C   0  0
   29.1793  -22.0340    0.0000 S   0  0
   28.6289  -22.6486    0.0000 N   0  0
   29.0433  -23.3620    0.0000 C   0  0
   29.8498  -23.1882    0.0000 C   0  0
   28.7099  -24.1166    0.0000 C   0  0
   29.2206  -19.4770    0.0000 C   0  0
   28.8078  -18.7627    0.0000 C   0  0
   28.3955  -19.4773    0.0000 C   0  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
 23 22  1  0
 24 23  1  0
 22 24  1  0
  4  1  2  0
  5  6  1  0
  1 22  1  0
M  END

><pIC50 value against TTDC00006>
7.76955107862173

><pIC50 value against TTDC00139>
7.29242982390206

$$$$

  SciTegic07111214002D

 32 35  0  0  0  0            999 V2000
   -0.5473   -6.4791    0.0000 C   0  0
   -0.5484   -7.3065    0.0000 N   0  0
    0.1664   -7.7194    0.0000 C   0  0
    0.1646   -6.0664    0.0000 C   0  0
    0.8800   -6.4755    0.0000 N   0  0
    0.8802   -7.3065    0.0000 C   0  0
    1.6707   -7.5631    0.0000 N   0  0
    2.1590   -6.8906    0.0000 C   0  0
    1.6702   -6.2187    0.0000 C   0  0
   -1.2618   -6.0668    0.0000 C   0  0
    0.1666   -8.5444    0.0000 N   0  0
   -0.5025   -9.0262    0.0000 C   0  0
    2.1516   -5.5500    0.0000 C   0  0
    2.9720   -5.5505    0.0000 C   0  0
    3.2235   -4.7648    0.0000 N   0  0
    2.5539   -4.2827    0.0000 N   0  0
    1.8887   -4.7706    0.0000 C   0  0
   -1.2899   -8.7682    0.0000 C   0  0
   -1.7775   -9.4337    0.0000 C   0  0
   -1.2953  -10.1031    0.0000 N   0  0
   -0.5096   -9.8513    0.0000 S   0  0
   -2.6026   -9.4306    0.0000 C   0  0
   -3.0890  -10.0970    0.0000 N   0  0
   -3.9107  -10.0970    0.0000 C   0  0
   -4.1672  -10.8810    0.0000 C   0  0
   -3.5008  -11.3674    0.0000 C   0  0
   -2.8324  -10.8838    0.0000 C   0  0
   -3.0958  -12.0792    0.0000 F   0  0
   -3.9208  -12.0792    0.0000 F   0  0
   -4.7583  -11.4625    0.0000 F   0  0
   -4.8875  -10.4667    0.0000 F   0  0
    4.0375   -6.6563    0.0000 Cl  0  0
  5  4  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
 19 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  3 11  1  0
 11 12  1  0
  2  3  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
  9 13  1  0
 26 28  1  0
 13 14  1  0
 26 29  1  0
  3  6  1  0
 25 30  1  0
  1  2  1  0
 25 31  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

          11280715542D 1   1.00000     0.00000     0

 44 48  0     0  0            999 V2000
    6.3167   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4875   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3375   -3.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0167   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0292   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6000   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -3.0500    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1917   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
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   12.5167   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -4.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0292   -4.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0167   -2.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7417   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1750   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3542   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7125   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6792   -4.4375    0.0000 F   0  0  0  0  0  0           0  0  0
   13.8167   -3.0167    0.0000 F   0  0  0  0  0  0           0  0  0
   14.1292   -3.9000    0.0000 F   0  0  0  0  0  0           0  0  0
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    0.6042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.3000    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.0292   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -5.1167    0.0000 C   0  0  3  0  0  0           0  0  0
   12.0292   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -5.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2125   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8750   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -1.8250    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  3  2  0     0  0
  5  3  1  0     0  0
  6 18  1  0     0  0
  7  2  1  0     0  0
  8  5  2  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
 11  1  1  0     0  0
 12  2  2  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15  8  1  0     0  0
 16 11  2  0     0  0
 17 16  1  0     0  0
 18 23  2  0     0  0
 19 33  1  0     0  0
 20  9  1  0     0  0
 21 13  1  0     0  0
 22 20  2  0     0  0
 23 24  1  0     0  0
 24 21  1  0     0  0
 25 13  2  0     0  0
 26  6  1  0     0  0
 27  6  1  0     0  0
 28  6  1  0     0  0
 29 19  1  0     0  0
 30 19  1  0     0  0
 31 17  1  0     0  0
 32 16  1  0     0  0
 33 36  1  0     0  0
 34 30  1  0     0  0
 35 29  1  0     0  0
 36 42  1  0     0  0
 37 34  1  0     0  0
 38 40  2  0     0  0
 39 43  1  0     0  0
 40 41  1  0     0  0
 41 24  2  0     0  0
 42 31  1  0     0  0
 43 37  1  0     0  0
 44 32  1  0     0  0
 17 14  2  0     0  0
 12 22  1  0     0  0
  8 10  1  0     0  0
 35 37  1  0     0  0
 18 38  1  0     0  0
M  END

><pIC50 value against TTDC00006>
7.88605664769316

><pIC50 value against TTDC00139>
6.29242982390206

$$$$

  SciTegic11161115462D

 26 29  0  0  0  0            999 V2000
   13.3386  -10.1839    0.0000 C   0  0
   13.3374  -11.0111    0.0000 N   0  0
   14.0518  -11.4240    0.0000 C   0  0
   14.0500   -9.7712    0.0000 C   0  0
   14.7649  -10.1805    0.0000 N   0  0
   14.7650  -11.0066    0.0000 C   0  0
   15.5507  -11.2618    0.0000 N   0  0
   16.0363  -10.5934    0.0000 C   0  0
   15.5505   -9.9253    0.0000 C   0  0
   15.8031   -9.1420    0.0000 C   0  0
   16.5876   -8.8869    0.0000 C   0  0
   16.5875   -8.0618    0.0000 N   0  0
   15.8028   -7.8070    0.0000 N   0  0
   15.3181   -8.4746    0.0000 C   0  0
   14.0540  -12.2489    0.0000 N   0  0
   13.3406  -12.6633    0.0000 C   0  0
   12.5825  -12.3290    0.0000 S   0  0
   12.0321  -12.9435    0.0000 N   0  0
   12.4466  -13.6569    0.0000 C   0  0
   13.2530  -13.4830    0.0000 C   0  0
   12.1131  -14.4115    0.0000 C   0  0
   12.6239   -9.7716    0.0000 S   0  0
   11.9096  -10.1844    0.0000 C   0  0
   11.1951   -9.7722    0.0000 C   0  0
   11.9100  -11.0094    0.0000 C   0  0
   11.1918  -10.5926    0.0000 C   0  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  2  3  2  0
 23 25  1  0
  3  6  1  0
 23 26  1  0
M  END

><pIC50 value against TTDC00006>
6.97881070093006

><pIC50 value against TTDC00139>
6.5654310959658

$$$$

  CDK    6/4/10,11:41

 41 46  0  0  0  0  0  0  0  0999 V2000
    9.3277  -16.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3266  -17.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0414  -17.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0396  -15.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7550  -16.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7557  -17.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4710  -17.5633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861  -17.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1813  -16.3186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4654  -15.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118  -17.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976  -17.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6132  -15.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6130  -15.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4610  -15.0864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1733  -14.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8853  -15.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5971  -14.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5932  -13.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8715  -13.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1627  -13.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3034  -13.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0593  -13.7552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3843  -12.6037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1900  -12.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6066  -13.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4312  -13.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8401  -12.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4184  -11.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953  -11.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828  -17.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687  -17.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539  -17.5662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455  -17.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329  -17.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280  -18.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419  -18.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608  -18.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116  -18.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4437  -13.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4346  -12.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 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 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 21 40  1  0  0  0  0 
  4  1  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.18708664335714

><pIC50 value against TTDC00139>
7.04575749056067

$$$$

          11280715502D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
   11.4837   -4.8997    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2001   -5.3101    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3428   -6.1351    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3428   -5.3101    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0593   -4.8997    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7756   -5.3101    0.0000 C   0  0  3  0  0  0           0  0  0
   10.7756   -6.1351    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0593   -6.5496    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6307   -6.5496    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9142   -6.1351    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1979   -6.5496    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4856   -6.1351    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0571   -8.6100    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3448   -9.0245    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6283   -8.6100    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6283   -7.7850    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3448   -7.3746    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3448   -6.5496    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0570   -6.1351    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7692   -6.5496    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7692   -7.3746    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0570   -7.7850    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0570   -5.3101    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7692   -4.8997    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9120   -7.3746    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4450   -7.4533    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1998   -7.7850    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1113   -8.6031    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3052   -8.7788    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8906   -8.0665    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0724   -7.9780    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4140   -8.6442    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2321   -8.5556    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7186   -9.2260    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5409   -9.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8726   -8.3869    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3903   -7.7165    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5722   -7.8051    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0231   -9.8079    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  3  8  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 13 22  1  0     0  0
 17 22  1  0     0  0
 23 24  1  0     0  0
 19 23  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 26 30  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  2  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 33 38  2  0     0  0
 35 39  1  0     0  0
 31 32  1  0     0  0
 30 31  1  0     0  0
 25 27  1  0     0  0
 16 25  1  0     0  0
 12 20  1  0     0  0
 11 12  1  0     0  0
  3  9  1  0     0  0
  1  6  1  0     0  0
M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
9

$$$$

  SciTegic01161211243D

 26 29  0  0  0  0            999 V2000
    3.7659    0.7562    0.0000 C   0  0
    3.7646   -0.0713    0.0000 C   0  0
    4.4776   -0.4842    0.0000 C   0  0
    4.4756    1.1691    0.0000 C   0  0
    5.1936    0.7603    0.0000 C   0  0
    5.1947   -0.0671    0.0000 C   0  0
    5.9106   -0.4780    0.0000 N   0  0
    6.6260   -0.0628    0.0000 C   0  0
    6.6210    0.7677    0.0000 N   0  0
    5.9044    1.1749    0.0000 C   0  0
    7.3422   -0.4723    0.0000 S   0  0
    7.3563   -1.3006    0.0000 C   0  0
    6.6504   -1.7266    0.0000 C   0  0
    6.6710   -2.5506    0.0000 C   0  0
    7.3962   -2.9457    0.0000 C   0  0
    8.1023   -2.5108    0.0000 C   0  0
    8.0782   -1.6884    0.0000 C   0  0
    5.8998    1.9999    0.0000 N   0  0
    6.6119    2.4164    0.0000 C   0  0
    7.3685    2.0835    0.0000 C   0  0
    7.9171    2.6997    0.0000 C   0  0
    7.5005    3.4119    0.0000 N   0  0
    6.6947    3.2357    0.0000 N   0  0
    8.7380    2.6181    0.0000 C   0  0
    7.4181   -3.7704    0.0000 O   0  0
    6.7149   -4.2018    0.0000 C   0  0
  5  6  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  1  2  2  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
 17 12  1  0
  5  4  2  0
 10 18  1  0
  8  9  1  0
 18 19  1  0
 19 20  1  0
  4  1  1  0
  9 10  2  0
 10  5  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
  8 11  1  0
 21 24  1  0
  2  3  1  0
 15 25  1  0
 11 12  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00006>
8.04575749056067

><pIC50 value against TTDC00139>
6.24033215531037

$$$$

  SciTegic01161211243D

 29 32  0  0  0  0            999 V2000
    8.9584  -19.7210    0.0000 C   0  0
    8.9570  -20.5486    0.0000 C   0  0
    9.6700  -20.9615    0.0000 C   0  0
    9.6680  -19.3083    0.0000 C   0  0
   10.3862  -19.7170    0.0000 C   0  0
   10.3872  -20.5444    0.0000 C   0  0
   11.1031  -20.9553    0.0000 N   0  0
   11.8184  -20.5401    0.0000 C   0  0
   11.8134  -19.7095    0.0000 N   0  0
   11.0969  -19.3023    0.0000 C   0  0
   12.5346  -20.9495    0.0000 S   0  0
   11.0922  -18.4774    0.0000 N   0  0
   11.8044  -18.0609    0.0000 C   0  0
   12.5609  -18.3938    0.0000 C   0  0
   13.1094  -17.7776    0.0000 C   0  0
   12.6930  -17.0655    0.0000 N   0  0
   11.8871  -17.2417    0.0000 N   0  0
   13.9304  -17.8592    0.0000 C   0  0
   12.5381  -21.7744    0.0000 C   0  0
   11.8238  -22.1890    0.0000 C   0  0
   11.8269  -23.0132    0.0000 C   0  0
   12.5436  -23.4235    0.0000 C   0  0
   13.2587  -23.0035    0.0000 C   0  0
   13.2520  -22.1806    0.0000 C   0  0
   12.5482  -24.2484    0.0000 N   0  0
   13.2650  -24.6568    0.0000 C   0  0
   13.2696  -25.4818    0.0000 C   0  0
   13.9771  -24.2404    0.0000 O   0  0
   12.5574  -25.8982    0.0000 C   0  0
  3  6  2  0
  6  7  1  0
  1  2  2  0
  7  8  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
  5  4  2  0
 15 18  1  0
  8  9  1  0
 11 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
  8 11  1  0
 23 24  2  0
 24 19  1  0
  2  3  1  0
 22 25  1  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  1  0
 26 28  2  0
 13 14  1  0
 27 29  1  0
M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
7.24412514432751

$$$$

  CDK    6/4/10,11:41

 43 48  0  0  0  0  0  0  0  0999 V2000
    8.7527  -18.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7516  -19.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4664  -20.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4646  -18.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1800  -18.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1807  -19.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960  -20.1633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6111  -19.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6063  -18.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904  -18.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0368  -20.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3226  -19.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8860  -17.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5983  -17.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3103  -17.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0221  -17.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0182  -16.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2965  -16.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5877  -16.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7284  -16.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4843  -16.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8093  -15.2037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6150  -15.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0316  -15.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8562  -15.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2651  -15.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8434  -14.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0203  -14.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7579  -20.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530  -20.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0366  -21.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0900  -15.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5080  -15.7225    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4970  -14.2936    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9125  -15.0083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382  -18.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380  -17.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 26 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 38 40  1  0  0  0  0 
 19 14  1  0  0  0  0 
 38 41  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 42  1  0  0  0  0 
  4  1  1  0  0  0  0 
 42 43  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.22184874961636

><pIC50 value against TTDC00139>
6.92081875395237

$$$$

  SciTegic01161211252D

 42 48  0  0  0  0            999 V2000
   12.2020   -1.2220    0.0000 C   0  0
   12.2009   -2.0502    0.0000 C   0  0
   12.9164   -2.4634    0.0000 C   0  0
   13.6335   -2.0497    0.0000 N   0  0
   13.6307   -1.2184    0.0000 C   0  0
   12.9146   -0.8088    0.0000 C   0  0
   14.3443   -0.8028    0.0000 O   0  0
   15.0610   -1.2130    0.0000 C   0  0
   15.0608   -2.0364    0.0000 C   0  0
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   16.4912   -2.0309    0.0000 C   0  0
   15.7690   -0.7945    0.0000 C   0  0
   16.4836   -1.2012    0.0000 C   0  0
   17.1910   -0.7858    0.0000 C   0  0
   17.1850    0.0362    0.0000 C   0  0
   16.4657    0.4410    0.0000 C   0  0
   15.7613    0.0232    0.0000 C   0  0
   12.9093    0.0141    0.0000 C   0  0
   13.6249    0.4285    0.0000 C   0  0
   13.6228    1.2536    0.0000 C   0  0
   12.9058    1.6651    0.0000 N   0  0
   12.1895    1.2457    0.0000 C   0  0
   12.1951    0.4220    0.0000 N   0  0
   17.2090   -2.4393    0.0000 N   0  0
   17.9885   -2.1688    0.0000 C   0  0
   18.6680   -2.6379    0.0000 N   0  0
   18.2302   -1.3755    0.0000 N   0  0
   19.0558   -1.3591    0.0000 C   0  0
   19.3218   -2.1373    0.0000 C   0  0
   20.1268   -2.2946    0.0000 C   0  0
   20.6669   -1.6749    0.0000 C   0  0
   20.3962   -0.8952    0.0000 C   0  0
   19.5917   -0.7415    0.0000 C   0  0
   11.4717    1.6539    0.0000 N   0  0
   10.7592    1.2364    0.0000 C   0  0
   10.0414    1.6446    0.0000 C   0  0
    9.3290    1.2271    0.0000 C   0  0
    8.5760    1.5574    0.0000 N   0  0
    8.0275    0.9402    0.0000 C   0  0
    8.4451    0.2276    0.0000 C   0  0
    9.2517    0.4047    0.0000 C   0  0
    8.3996    2.3642    0.0000 C   0  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
 25 26  1  0
  5  6  2  0
  6  1  1  0
 26 29  1  0
 28 27  1  0
 27 25  2  0
 12 13  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 33 28  1  0
 15 16  2  0
 22 34  1  0
  7  8  1  0
 34 35  1  0
 16 17  1  0
 35 36  1  0
 17 12  2  0
 36 37  1  0
 37 38  1  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 37  1  0
 19 20  1  0
 38 42  1  0
M  END

><pIC50 value against TTDC00006>
6.48545224733971

><pIC50 value against TTDC00139>
7.32790214206428

$$$$

  SciTegic01161211243D

 28 31  0  0  0  0            999 V2000
   -4.7611  -20.2035    0.0000 C   0  0
   -4.7600  -21.0307    0.0000 C   0  0
   -4.0442  -21.4418    0.0000 N   0  0
   -3.3287  -21.0265    0.0000 C   0  0
   -3.3338  -20.1960    0.0000 N   0  0
   -4.0503  -19.7888    0.0000 C   0  0
   -2.6126  -21.4360    0.0000 S   0  0
   -4.0549  -18.9638    0.0000 N   0  0
   -3.3428  -18.5472    0.0000 C   0  0
   -2.5863  -18.8802    0.0000 C   0  0
   -2.0377  -18.2640    0.0000 C   0  0
   -2.4543  -17.5519    0.0000 N   0  0
   -3.2601  -17.7281    0.0000 N   0  0
   -2.6091  -22.2610    0.0000 C   0  0
   -3.3234  -22.6754    0.0000 C   0  0
   -3.3203  -23.4996    0.0000 C   0  0
   -2.6035  -23.9099    0.0000 C   0  0
   -1.8884  -23.4901    0.0000 C   0  0
   -1.8951  -22.6672    0.0000 C   0  0
   -2.5989  -24.7349    0.0000 N   0  0
   -1.8822  -25.1434    0.0000 C   0  0
   -1.8777  -25.9684    0.0000 C   0  0
   -1.1700  -24.7270    0.0000 O   0  0
   -1.2168  -18.3456    0.0000 C   0  0
   -5.4737  -21.4446    0.0000 C   0  0
   -6.3000  -21.4504    0.0000 C   0  0
   -5.8862  -22.1642    0.0000 C   0  0
   -1.1609  -26.3770    0.0000 C   0  0
  1  2  2  0
  7 14  1  0
  4  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  9 10  1  0
 17 20  1  0
  4  5  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
  5  6  2  0
 21 23  2  0
  6  1  1  0
 11 24  1  0
 10 11  2  0
  2 25  1  0
 26 25  1  0
 27 26  1  0
 25 27  1  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 22 28  1  0
M  END

><pIC50 value against TTDC00006>
8.4089353929735

><pIC50 value against TTDC00139>
7.22914798835786

$$$$

  CDK    9/16/09,10:6

 34 38  0  0  0  0  0  0  0  0999 V2000
   -3.6445   -7.1324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -7.8025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378   -8.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -8.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -8.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -7.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751   -7.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887   -9.2534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -9.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843  -10.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -9.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889  -10.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399  -11.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844  -12.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747  -12.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275  -11.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345  -13.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1418  -13.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8394  -14.5718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321  -14.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0 
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 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 15 16  1  0  0  0  0 
 26 34  1  1  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.61978875828839

><pIC50 value against TTDC00139>
7.00436480540245

$$$$

          08180812492D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00006>
5.30102999566398

><pIC50 value against TTDC00139>
6.65757731917779

$$$$

  SciTegic01161211253D

 32 35  0  0  0  0            999 V2000
   15.6152   -2.5790    0.0000 N   0  0
   16.2840   -2.0968    0.0000 C   0  0
   16.0274   -1.3090    0.0000 C   0  0
   15.2029   -1.3090    0.0000 C   0  0
   14.9462   -2.0968    0.0000 C   0  0
   12.0120   -3.5894    0.0000 C   0  0
   12.0108   -4.4163    0.0000 C   0  0
   12.7253   -4.8290    0.0000 C   0  0
   12.7234   -3.1770    0.0000 C   0  0
   13.4384   -3.5858    0.0000 C   0  0
   13.4387   -4.4117    0.0000 C   0  0
   14.2243   -4.6667    0.0000 N   0  0
   14.7095   -3.9984    0.0000 C   0  0
   14.2247   -3.3291    0.0000 C   0  0
   15.5341   -3.9981    0.0000 O   0  0
   14.2297   -2.5047    0.0000 C   0  0
   11.2966   -4.8280    0.0000 N   0  0
   10.5828   -4.4152    0.0000 C   0  0
    9.8685   -4.8269    0.0000 N   0  0
   10.5835   -3.5907    0.0000 O   0  0
    9.1548   -4.4140    0.0000 C   0  0
    9.1602   -3.5885    0.0000 C   0  0
    8.4473   -3.1758    0.0000 C   0  0
    7.7320   -3.5875    0.0000 C   0  0
    7.7340   -4.4163    0.0000 C   0  0
    8.4474   -4.8254    0.0000 C   0  0
    7.0177   -3.1757    0.0000 O   0  0
    7.0173   -2.3512    0.0000 C   0  0
   16.4285   -0.5881    0.0000 C   0  0
   14.7184   -0.6418    0.0000 C   0  0
   17.2529   -0.5749    0.0000 O   0  0
   16.0049    0.1193    0.0000 O   0  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13 14  1  0
 14 10  1  0
  3 29  1  0
  2  3  2  0
  4 30  1  0
 13 15  2  0
 29 31  1  0
  7  8  1  0
 29 32  2  0
M  END

><pIC50 value against TTDC00006>
8.67985371388895

><pIC50 value against TTDC00139>
8.92445303860747

$$$$

  SciTegic12131016252D

 38 42  0  0  0  0            999 V2000
   12.4986   -4.6833    0.0000 C   0  0
   12.4974   -5.5107    0.0000 N   0  0
   13.2122   -5.9235    0.0000 C   0  0
   13.9287   -5.5102    0.0000 C   0  0
   13.9258   -4.6797    0.0000 C   0  0
   13.2104   -4.2705    0.0000 N   0  0
   11.7840   -4.2710    0.0000 N   0  0
   11.0696   -4.6836    0.0000 C   0  0
   13.2139   -6.7463    0.0000 C   0  0
   12.4977   -7.1581    0.0000 C   0  0
   12.4972   -7.9823    0.0000 C   0  0
   13.2121   -8.3958    0.0000 C   0  0
   13.9290   -7.9790    0.0000 N   0  0
   13.9260   -7.1562    0.0000 C   0  0
   14.6395   -6.7419    0.0000 O   0  0
   15.3550   -7.1526    0.0000 C   0  0
   15.3534   -7.9761    0.0000 C   0  0
   16.0681   -8.3867    0.0000 C   0  0
   16.7825   -7.9724    0.0000 C   0  0
   16.7778   -7.1431    0.0000 C   0  0
   16.0626   -6.7362    0.0000 C   0  0
   17.4986   -8.3821    0.0000 N   0  0
   16.0565   -5.9112    0.0000 C   0  0
   17.5017   -9.2071    0.0000 C   0  0
   18.2178   -9.6169    0.0000 C   0  0
   16.7889   -9.6224    0.0000 O   0  0
   18.2171  -10.4428    0.0000 C   0  0
   18.9323  -10.8524    0.0000 C   0  0
   19.6461  -10.4371    0.0000 C   0  0
   19.6403   -9.6079    0.0000 C   0  0
   18.9245   -9.2019    0.0000 C   0  0
   18.9350  -11.6774    0.0000 O   0  0
   18.2219  -12.0923    0.0000 C   0  0
   17.5076  -11.6786    0.0000 C   0  0
   16.7950  -12.0928    0.0000 C   0  0
   16.7974  -12.9187    0.0000 C   0  0
   17.5182  -13.3286    0.0000 C   0  0
   18.2279  -12.9121    0.0000 C   0  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
 33 34  2  0
  7  8  1  0
 34 35  1  0
 16 17  2  0
 35 36  2  0
 36 37  1  0
 17 18  1  0
 37 38  2  0
 38 33  1  0
M  END

><pIC50 value against TTDC00006>
6.01592296609717

><pIC50 value against TTDC00139>
6.60032627851896

$$$$

          11280715502D 1   1.00000     0.00000     0

 40 44  0     1  0            999 V2000
    8.2399    1.2966    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4855    1.6301    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9053    1.7814    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3247    0.4785    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0354    1.4024    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5465    0.7370    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0354    0.0674    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8200    0.3245    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8200    1.1495    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7215    0.7370    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4840   -1.4106    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3090   -1.4106    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7215   -0.6947    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3090    0.0211    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4840    0.0211    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0715    0.7370    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2465    0.7370    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8340    0.0211    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2465   -0.6947    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0715   -0.6947    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8340    1.4487    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0090    1.4487    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0090    0.0211    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5965   -0.6947    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2285   -0.6947    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6410   -1.4106    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4660   -1.4106    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9466   -0.7410    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.7354   -0.9981    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7354   -1.8231    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9466   -2.0760    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6937    0.0437    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2467    0.6559    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792    0.1409    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1640   -0.6814    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9184   -1.0148    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5880   -0.5301    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4990    0.2880    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7488    0.6256    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0074   -1.8372    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  5  9  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 11 20  1  0     0  0
 15 20  1  0     0  0
 21 22  1  0     0  0
 17 21  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 23 24  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 27 31  1  0     0  0
 32 33  1  0     0  0
 28 32  1  1     0  0
 26 27  1  0     0  0
 18 23  1  0     0  0
 10 14  1  0     0  0
  6 10  1  0     0  0
  2  9  1  0     0  0
 34 35  2  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 39  2  0     0  0
 34 39  1  0     0  0
 36 40  1  0     0  0
  4 34  1  0     0  0
M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
9

$$$$

  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
    0.2566    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    0.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 14 30  1  0  0  0  0
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 15 30  1  0  0  0  0
 32 15  1  0  0  0  0
 16 17  1  0  0  0  0
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 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 TTDC00006>
5.57954914089393

><pIC50 value against TTDC00139>
5.1880900195799

$$$$

          11280715542D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    5.7542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -0.7417    0.0000 N   0  0  0  0  0  0           0  0  0
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 23 16  2  0     0  0
 25 38  2  0     0  0
 36 32  1  0     0  0
M  END

><pIC50 value against TTDC00006>
5.85387196432176

><pIC50 value against TTDC00139>
9

$$$$

  SciTegic01181116592D

 31 35  0  0  0  0            999 V2000
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   16.8652  -22.4250    0.0000 C   0  0
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   17.5789  -23.6652    0.0000 C   0  0
   17.5771  -22.0122    0.0000 C   0  0
   18.2925  -22.4213    0.0000 N   0  0
   18.2927  -23.2478    0.0000 C   0  0
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M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDC00006>
5.23882418684427

><pIC50 value against TTDC00139>
7.39794000867204

$$$$

  Mrv0541 04051115152D          

 34 38  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
8.03151705144606

$$$$

          11280715542D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
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 35 14  1  0     0  0
 36 41  1  0     0  0
 37 22  1  0     0  0
 38 42  1  0     0  0
 39 35  2  0     0  0
 40 39  1  0     0  0
 41 32  1  0     0  0
 42 37  1  0     0  0
 43 33  1  0     0  0
 19 15  2  0     0  0
 12 23  1  0     0  0
  7  9  1  0     0  0
 27 22  1  0     0  0
 24 40  2  0     0  0
M  END

><pIC50 value against TTDC00006>
7.25963731050576

><pIC50 value against TTDC00139>
9

$$$$

  SciTegic01181116592D

 32 36  0  0  0  0            999 V2000
    3.2069  -22.4791    0.0000 C   0  0
    3.2057  -23.3065    0.0000 N   0  0
    3.9206  -23.7194    0.0000 C   0  0
    3.9188  -22.0664    0.0000 C   0  0
    4.6341  -22.4755    0.0000 N   0  0
    4.6344  -23.3019    0.0000 C   0  0
    5.4205  -23.5571    0.0000 N   0  0
    5.9061  -22.8883    0.0000 C   0  0
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    5.6714  -21.4390    0.0000 C   0  0
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    1.8031  -26.5666    0.0000 C   0  0
    2.4923  -22.0668    0.0000 C   0  0
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    0.5655  -25.8526    0.0000 C   0  0
   -0.2559  -25.8514    0.0000 C   0  0
   -0.6716  -26.5644    0.0000 O   0  0
   -0.2597  -27.2803    0.0000 C   0  0
    0.5680  -27.2832    0.0000 C   0  0
    2.2163  -27.2807    0.0000 C   0  0
    3.0413  -27.2799    0.0000 O   0  0
    3.4544  -27.9940    0.0000 C   0  0
    4.2794  -27.9932    0.0000 C   0  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
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 19 21  1  0
  4  1  2  0
  1 22  1  0
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 24 25  1  0
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 27 28  1  0
 13 14  1  0
 21 29  1  0
 14 10  2  0
 29 30  1  0
  9 10  1  0
 30 31  1  0
  1  2  1  0
 31 32  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic01161211252D

 26 28  0  0  0  0            999 V2000
    3.1197   -4.4229    0.0000 C   0  0
    3.1184   -5.2505    0.0000 C   0  0
    3.8314   -5.6633    0.0000 N   0  0
    4.5507   -5.2499    0.0000 C   0  0
    4.5475   -4.4189    0.0000 N   0  0
    3.8294   -4.0100    0.0000 C   0  0
    5.2656   -5.6618    0.0000 N   0  0
    5.9796   -5.2486    0.0000 C   0  0
    6.6920   -5.6654    0.0000 C   0  0
    7.4057   -5.2529    0.0000 C   0  0
    7.4054   -4.4270    0.0000 C   0  0
    6.6855   -4.0154    0.0000 C   0  0
    5.9748   -4.4302    0.0000 C   0  0
    3.8254   -3.1850    0.0000 C   0  0
    4.4920   -2.6964    0.0000 S   0  0
    4.2334   -1.9130    0.0000 C   0  0
    3.4084   -1.9168    0.0000 N   0  0
    3.1573   -2.7027    0.0000 C   0  0
    2.4384   -3.1075    0.0000 C   0  0
    4.7152   -1.2433    0.0000 C   0  0
    8.1189   -4.0130    0.0000 O   0  0
    8.8343   -4.4238    0.0000 C   0  0
    6.6818   -3.1904    0.0000 O   0  0
    7.3945   -2.7747    0.0000 C   0  0
    8.1203   -5.6652    0.0000 O   0  0
    8.1207   -6.4902    0.0000 C   0  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 12 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 10 25  1  0
  6  1  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00006>
9.39794000867204

><pIC50 value against TTDC00139>
8.69897000433602

$$$$

  SciTegic12131016252D

 38 42  0  0  0  0            999 V2000
    5.2861   -5.4041    0.0000 C   0  0
    5.2849   -6.2315    0.0000 N   0  0
    5.9997   -6.6444    0.0000 C   0  0
    6.7162   -6.2310    0.0000 C   0  0
    6.7133   -5.4005    0.0000 C   0  0
    5.9979   -4.9914    0.0000 N   0  0
    4.5715   -4.9918    0.0000 N   0  0
    3.8571   -5.4045    0.0000 C   0  0
    6.0014   -7.4672    0.0000 C   0  0
    5.2852   -7.8789    0.0000 C   0  0
    5.2847   -8.7031    0.0000 C   0  0
    5.9996   -9.1166    0.0000 C   0  0
    6.7165   -8.6999    0.0000 N   0  0
    6.7135   -7.8770    0.0000 C   0  0
    7.4270   -7.4627    0.0000 O   0  0
    8.1425   -7.8734    0.0000 C   0  0
    8.1409   -8.6969    0.0000 C   0  0
    8.8556   -9.1076    0.0000 C   0  0
    9.5700   -8.6932    0.0000 C   0  0
    9.5653   -7.8640    0.0000 C   0  0
    8.8501   -7.4571    0.0000 C   0  0
   10.2861   -9.1030    0.0000 N   0  0
    8.8440   -6.6321    0.0000 C   0  0
   10.2892   -9.9280    0.0000 C   0  0
   11.0053  -10.3377    0.0000 C   0  0
    9.5764  -10.3432    0.0000 O   0  0
   11.0046  -11.1636    0.0000 C   0  0
   11.7198  -11.5733    0.0000 C   0  0
   12.4336  -11.1580    0.0000 C   0  0
   12.4278  -10.3287    0.0000 C   0  0
   11.7120   -9.9228    0.0000 C   0  0
   10.2906  -11.5770    0.0000 O   0  0
   10.2916  -12.4020    0.0000 C   0  0
    9.5771  -12.8125    0.0000 C   0  0
    9.5778  -13.6368    0.0000 C   0  0
   10.2933  -14.0492    0.0000 C   0  0
   11.0096  -13.6314    0.0000 C   0  0
   11.0054  -12.8085    0.0000 C   0  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
 27 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  1  0
 33 34  2  0
  7  8  1  0
 34 35  1  0
 16 17  2  0
 35 36  2  0
 36 37  1  0
 17 18  1  0
 37 38  2  0
 38 33  1  0
M  END

><pIC50 value against TTDC00006>
5.81135270400028

><pIC50 value against TTDC00139>
7.2518119729938

$$$$

  SciTegic01181116592D

 32 37  0  0  0  0            999 V2000
    8.5250  -27.1417    0.0000 C   0  0
    7.8125  -26.7292    0.0000 C   0  0
    7.8115  -27.5525    0.0000 C   0  0
    9.2194  -22.6458    0.0000 C   0  0
    9.2182  -23.4732    0.0000 N   0  0
    9.9331  -23.8860    0.0000 C   0  0
    9.9313  -22.2330    0.0000 C   0  0
   10.6466  -22.6422    0.0000 N   0  0
   10.6469  -23.4686    0.0000 C   0  0
   11.4330  -23.7238    0.0000 N   0  0
   11.9186  -23.0550    0.0000 C   0  0
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   12.4684  -21.3504    0.0000 C   0  0
   12.4681  -20.5254    0.0000 N   0  0
   11.6834  -20.2707    0.0000 N   0  0
   11.1988  -20.9384    0.0000 C   0  0
    9.9353  -24.7110    0.0000 N   0  0
    9.2218  -25.1256    0.0000 C   0  0
    8.5039  -24.7124    0.0000 S   0  0
    7.8912  -25.2649    0.0000 N   0  0
    8.2274  -26.0184    0.0000 C   0  0
    9.0478  -25.9313    0.0000 C   0  0
    8.5048  -22.2335    0.0000 C   0  0
    6.9906  -26.7340    0.0000 N   0  0
    6.5780  -26.0193    0.0000 C   0  0
    5.7566  -26.0181    0.0000 C   0  0  1  0  0  0
    5.3409  -26.7311    0.0000 O   0  0
    5.7528  -27.4470    0.0000 C   0  0  1  0  0  0
    6.5805  -27.4499    0.0000 C   0  0
    5.3462  -25.3024    0.0000 C   0  0
    5.3386  -28.1604    0.0000 C   0  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 12 13  1  0
  1  3  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
  4  5  1  0
  2  1  1  0
  5  6  2  0
  9 10  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  2  0
 22  2  1  0
 10 11  1  0
  4 24  1  0
 11 12  2  0
  2 25  1  0
 25 26  1  0
 12  8  1  0
 13 14  1  0
  6  9  1  0
  3  2  1  0
  8  7  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7  4  2  0
 27 31  1  1
  8  9  1  0
 29 32  1  1
M  END

><pIC50 value against TTDC00006>
7.34678748622466

><pIC50 value against TTDC00139>
7.30102999566398

$$$$

  SciTegic07111214002D

 32 34  0  0  0  0            999 V2000
   11.2861  -16.6250    0.0000 C   0  0
   11.2849  -17.4523    0.0000 N   0  0
   11.9997  -17.8652    0.0000 C   0  0
   11.9979  -16.2122    0.0000 C   0  0
   12.7133  -16.6213    0.0000 N   0  0
   12.7136  -17.4524    0.0000 C   0  0
   13.5040  -17.7090    0.0000 N   0  0
   13.9924  -17.0365    0.0000 C   0  0
   13.5035  -16.3646    0.0000 C   0  0
   10.5715  -16.2126    0.0000 C   0  0
   11.9999  -18.6902    0.0000 N   0  0
   11.3308  -19.1720    0.0000 C   0  0
   13.9849  -15.6958    0.0000 C   0  0
   14.8053  -15.6963    0.0000 C   0  0
   15.0568  -14.9106    0.0000 N   0  0
   14.3872  -14.4285    0.0000 N   0  0
   13.7220  -14.9164    0.0000 C   0  0
   10.5434  -18.9140    0.0000 C   0  0
   10.0558  -19.5795    0.0000 C   0  0
   10.5380  -20.2489    0.0000 N   0  0
   11.3237  -19.9972    0.0000 S   0  0
    9.2307  -19.5764    0.0000 C   0  0
    8.8155  -20.2893    0.0000 N   0  0
    7.9905  -20.2861    0.0000 C   0  0
    7.5753  -20.9990    0.0000 C   0  0
    6.7503  -20.9959    0.0000 C   0  0
    6.3350  -21.7088    0.0000 F   0  0
    6.3405  -20.2799    0.0000 F   0  0
    5.9250  -20.9917    0.0000 F   0  0
    7.5708  -21.8208    0.0000 F   0  0
    8.2875  -21.4083    0.0000 F   0  0
   16.6312  -17.7812    0.0000 Cl  0  0
  5  4  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
 19 22  1  0
  5  6  1  0
 22 23  1  0
  3 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  2  3  2  0
 26 27  1  0
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 26 28  1  0
 13 14  1  0
 26 29  1  0
  3  6  1  0
 25 30  1  0
  1  2  1  0
 25 31  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic01161211252D

 42 47  0  0  0  0            999 V2000
    9.9714   -0.0762    0.0000 C   0  0
   10.7963   -0.0706    0.0000 C   0  0
   11.2099   -0.7835    0.0000 C   0  0
   10.8034   -1.4972    0.0000 C   0  0
    9.9784   -1.5028    0.0000 C   0  0
    9.5600   -0.7945    0.0000 C   0  0
   13.3089   -1.1791    0.0000 C   0  0
   13.3033   -0.3542    0.0000 C   0  0
   14.0162    0.0642    0.0000 C   0  0
   14.7346   -0.3471    0.0000 C   0  0
   14.7401   -1.1721    0.0000 C   0  0
   14.0273   -1.5858    0.0000 N   0  0
   12.5248   -1.4419    0.0000 N   0  0
   12.5194   -0.1059    0.0000 C   0  0
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   13.5917    2.1528    0.0000 N   0  0
   14.4166    2.1583    0.0000 N   0  0
   14.6741    1.3784    0.0000 C   0  0
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   15.4001    0.9800    0.0000 C   0  0
   16.1022    1.4111    0.0000 C   0  0
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   16.1429   -0.2369    0.0000 C   0  0
   15.4205    0.1560    0.0000 C   0  0
   17.5711   -0.2044    0.0000 N   0  0
   18.2778    0.2258    0.0000 C   0  0
   19.0001   -0.1671    0.0000 O   0  0
   18.2574    1.0498    0.0000 N   0  0
   18.9595    1.4809    0.0000 C   0  0
   18.9402    2.3095    0.0000 C   0  0
   19.6459    2.7350    0.0000 C   0  0
   20.3682    2.3421    0.0000 C   0  0
   20.3886    1.5181    0.0000 C   0  0
   19.6865    1.0870    0.0000 C   0  0
   13.1018    2.8167    0.0000 C   0  0
   13.4323    3.5726    0.0000 C   0  0
    8.7350   -0.8002    0.0000 N   0  0
    8.3176   -0.0885    0.0000 C   0  0
    7.4926   -0.0941    0.0000 C   0  0
    8.7253    0.6288    0.0000 O   0  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
 14 15  2  0
 13 15  1  0
  7 13  1  0
  8 14  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 16 20  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
 28 29  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
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 35 36  1  0
 31 36  2  0
 30 31  1  0
 28 30  1  0
 27 28  1  0
 24 27  1  0
 18 21  1  0
 37 38  1  0
 16 37  1  0
  9 19  1  0
  3 15  1  0
  6 39  1  0
  1  2  1  0
 39 40  1  0
  2  3  2  0
 40 41  1  0
  3  4  1  0
 40 42  2  0
M  END

><pIC50 value against TTDC00006>
7.20760831050175

><pIC50 value against TTDC00139>
7.35654732351381

$$$$

  CDK    9/16/09,9:48

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.8830   -0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592   -0.9914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3765    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0578   -0.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8360    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5911    0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1580    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1463   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8507   -1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8699    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5749    0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5643   -0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3447   -1.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0515    1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8387   -0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3618    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6024    1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3377    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2231    0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6716   -0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1195   -1.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9478   -0.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0117   -0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7138    0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0 
  2  8  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 15  1  0  0  0  0 
 16 11  1  0  0  0  0 
  3  6  1  0  0  0  0 
  7  3  1  0  0  0  0 
  3  1  1  0  0  0  0 
  7  8  2  0  0  0  0 
  1  2  1  0  0  0  0 
 19 14  1  0  0  0  0 
 20 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  1  0  0  0  0 
 15 16  2  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 12  2  0  0  0  0 
  1  4  2  0  0  0  0 
 11 10  2  0  0  0  0 
 10  7  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.14266750356873

><pIC50 value against TTDC00139>
7.06550154875643

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
8.30102999566398

$$$$

  CDK    6/4/10,11:41

 42 47  0  0  0  0  0  0  0  0999 V2000
   -0.6889   -1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -2.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -1.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -1.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -2.6841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -1.4394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049   -2.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -2.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -0.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805    0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8549    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    1.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8338   -2.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2628   -2.6870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711   -2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2558   -3.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4116   -3.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    2.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    2.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -1.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
  1 40  1  0  0  0  0 
 19 14  1  0  0  0  0 
 40 41  1  0  0  0  0 
 20 21  2  0  0  0  0 
 13 42  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
5.48148606012211

><pIC50 value against TTDC00139>
5.09691001300806

$$$$

  SciTegic01181116592D

 31 35  0  0  0  0            999 V2000
   -2.3431  -22.0416    0.0000 C   0  0
   -2.3443  -22.8690    0.0000 N   0  0
   -1.6294  -23.2819    0.0000 C   0  0
   -1.6312  -21.6289    0.0000 C   0  0
   -0.9159  -22.0380    0.0000 N   0  0
   -0.9156  -22.8644    0.0000 C   0  0
   -0.1295  -23.1196    0.0000 N   0  0
    0.3561  -22.4508    0.0000 C   0  0
   -0.1299  -21.7824    0.0000 C   0  0
    0.1214  -21.0015    0.0000 C   0  0
    0.9059  -20.7462    0.0000 C   0  0
    0.9056  -19.9212    0.0000 N   0  0
    0.1209  -19.6666    0.0000 N   0  0
   -0.3637  -20.3342    0.0000 C   0  0
   -1.6272  -24.1069    0.0000 N   0  0
   -2.3407  -24.5214    0.0000 C   0  0
   -3.0586  -24.1082    0.0000 S   0  0
   -3.6713  -24.6608    0.0000 N   0  0
   -3.3351  -25.4142    0.0000 C   0  0
   -2.5147  -25.3272    0.0000 C   0  0
   -3.7469  -26.1291    0.0000 C   0  0
   -3.0577  -21.6293    0.0000 C   0  0
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   -4.9845  -25.4151    0.0000 C   0  0
   -5.8059  -25.4139    0.0000 C   0  0
   -6.2284  -26.1269    0.0000 O   0  0
   -5.8097  -26.8428    0.0000 C   0  0
   -4.9820  -26.8457    0.0000 C   0  0
   -3.3337  -26.8432    0.0000 C   0  0
   -2.5087  -26.8424    0.0000 O   0  0
   -2.0956  -27.5565    0.0000 C   0  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
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 21 23  1  0
 23 24  1  0
  2  3  2  0
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 11 12  2  0
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 24 25  1  0
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 27 28  1  0
 13 14  1  0
 21 29  1  0
 14 10  2  0
 29 30  1  0
  9 10  1  0
 30 31  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  CDK    9/16/09,9:56
 
 18 20  0  0  0  0  0  0  0  0999 V2000
    1.7086   -1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -0.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -0.3221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901   -0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847   -1.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    1.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    1.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104   -1.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -1.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12  9  2  0  0  0  0 
  8  9  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
  8 16  1  0  0  0  0 
  5 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 12 17  1  0  0  0  0 
 10 18  1  0  0  0  0 
 13 18  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.15490195998574

><pIC50 value against TTDC00139>
6.29242982390206

$$$$

  SciTegic01161211243D

 32 35  0  0  0  0            999 V2000
   10.4939   -9.0701    0.0000 C   0  0
   10.4927   -9.8977    0.0000 C   0  0
   11.2056  -10.3106    0.0000 C   0  0
   11.2036   -8.6573    0.0000 C   0  0
   11.9218   -9.0662    0.0000 C   0  0
   11.9229   -9.8934    0.0000 C   0  0
   12.6387  -10.3045    0.0000 N   0  0
   13.3541   -9.8892    0.0000 C   0  0
   13.3490   -9.0587    0.0000 N   0  0
   12.6326   -8.6515    0.0000 C   0  0
   14.0702  -10.2987    0.0000 S   0  0
   12.6279   -7.8265    0.0000 N   0  0
   13.3400   -7.4099    0.0000 C   0  0
   14.0966   -7.7429    0.0000 C   0  0
   14.6452   -7.1267    0.0000 C   0  0
   14.2286   -6.4146    0.0000 N   0  0
   13.4227   -6.5908    0.0000 N   0  0
   15.4661   -7.2083    0.0000 C   0  0
   14.0738  -11.1237    0.0000 C   0  0
   13.3594  -11.5381    0.0000 C   0  0
   13.3626  -12.3623    0.0000 C   0  0
   14.0794  -12.7726    0.0000 C   0  0
   14.7944  -12.3528    0.0000 C   0  0
   14.7878  -11.5299    0.0000 C   0  0
   14.0839  -13.5976    0.0000 N   0  0
   14.8006  -14.0061    0.0000 C   0  0
   14.8052  -14.8311    0.0000 O   0  0
   15.5127  -13.5897    0.0000 O   0  0
   14.0931  -15.2475    0.0000 C   0  0
   13.3737  -15.6517    0.0000 C   0  0
   14.5033  -15.9633    0.0000 C   0  0
   13.6828  -14.5318    0.0000 C   0  0
  7  8  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
  5  4  2  0
 15 18  1  0
  8  9  1  0
 11 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
  8 11  1  0
 23 24  2  0
 24 19  1  0
  2  3  1  0
 22 25  1  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  1  0
 26 28  2  0
 13 14  1  0
 27 29  1  0
  3  6  2  0
 29 30  1  0
  6  7  1  0
 29 31  1  0
  1  2  2  0
 29 32  1  0
M  END

><pIC50 value against TTDC00006>
8.04575749056067

><pIC50 value against TTDC00139>
6.60205999132796

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   -0.7848  -24.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859  -25.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711  -25.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729  -23.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 21 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.58502665202918

><pIC50 value against TTDC00139>
7.55284196865778

$$$$

  SciTegic11161115462D

 27 31  0  0  0  0            999 V2000
    5.3028   -0.7277    0.0000 C   0  0
    5.3018   -1.5549    0.0000 N   0  0
    6.0161   -1.9678    0.0000 C   0  0
    6.0144   -0.3149    0.0000 C   0  0
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    6.0183   -2.7928    0.0000 N   0  0
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 12 13  1  0
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  5  4  1  0
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 24 25  2  0
  3  6  1  0
 25 26  1  0
 11 12  2  0
 26 27  2  0
 27 22  1  0
  1 22  1  0
M  END

><pIC50 value against TTDC00006>
8.09691001300806

><pIC50 value against TTDC00139>
7.20760831050175

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
   16.9112   -6.5941    0.0000 C   0  0
   16.8902   -7.4213    0.0000 C   0  0
   17.5952   -7.8464    0.0000 C   0  0
   18.3216   -7.4550    0.0000 C   0  0
   18.3383   -6.6240    0.0000 C   0  0
   17.6325   -6.1984    0.0000 C   0  0
   19.0608   -6.2224    0.0000 C   0  0
   19.7340   -6.7076    0.0000 C   0  0
   20.4015   -6.2197    0.0000 C   0  0
   20.1420   -5.4354    0.0000 N   0  0
   19.3172   -5.4368    0.0000 N   0  0
   20.6277   -4.7663    0.0000 C   0  0
   19.7373   -7.5326    0.0000 C   0  0
   19.0232   -7.9418    0.0000 C   0  0
   19.0260   -8.7659    0.0000 C   0  0
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   13.9979   -9.0044    0.0000 C   0  0
   21.4483   -4.8552    0.0000 C   0  0
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   21.7832   -5.6040    0.0000 O   0  0
 16 18  1  0
 17 13  1  0
 17 18  2  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
  8  9  2  0
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 21 17  1  0
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 30 28  2  0
 29 31  2  0
 14 15  1  0
 12 32  1  0
  7  8  1  0
 32 33  1  0
 15 16  2  0
 32 34  2  0
M  END

><pIC50 value against TTDC00006>
5.24595761321456

><pIC50 value against TTDC00139>
7.19382002601611

$$$$

  SciTegic11161115462D

 23 26  0  0  0  0            999 V2000
   -1.9004   -0.5525    0.0000 C   0  0
   -1.9014   -1.3797    0.0000 N   0  0
   -1.1871   -1.7926    0.0000 C   0  0
   -1.1888   -0.1398    0.0000 C   0  0
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   -0.4739   -1.3752    0.0000 C   0  0
    0.3117   -1.6305    0.0000 N   0  0
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    0.0792    1.1568    0.0000 C   0  0
   -1.1849   -2.6176    0.0000 N   0  0
   -1.8982   -3.0319    0.0000 C   0  0
   -2.6564   -2.6976    0.0000 S   0  0
   -3.2068   -3.3121    0.0000 N   0  0
   -2.7924   -4.0255    0.0000 C   0  0
   -1.9859   -3.8517    0.0000 C   0  0
   -3.1258   -4.7801    0.0000 C   0  0
   -2.6190   -0.1383    0.0000 C   0  0
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  2  3  2  0
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 11 12  2  0
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 13 14  1  0
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  6  7  2  0
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 17 18  1  0
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 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  5  6  1  0
 22 23  3  0
  1 22  1  0
M  END

><pIC50 value against TTDC00006>
7.33724216831843

><pIC50 value against TTDC00139>
6.65955588515988

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
   16.6361  -23.9708    0.0000 C   0  0
   16.6349  -24.7982    0.0000 C   0  0
   17.3497  -25.2110    0.0000 C   0  0
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   18.8536  -23.7102    0.0000 C   0  0
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   22.9675  -23.7545    0.0000 C   0  0
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   24.2154  -23.0583    0.0000 C   0  0
   23.8127  -22.3352    0.0000 C   0  0
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 16 17  2  0
 17 12  1  0
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 18 19  1  0
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 32 33  1  0
 33 34  1  0
  6  7  1  0
 32 35  1  0
M  END

><pIC50 value against TTDC00006>
7.10237290870956

><pIC50 value against TTDC00139>
6.88605664769316

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   -0.9848  -16.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859  -17.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711  -17.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729  -15.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4149  -17.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993  -15.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1297  -17.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7074  -18.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312  -13.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
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 10  5  1  0  0  0  0 
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 11 12  1  0  0  0  0 
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 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
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 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 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 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 21 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.63827216398241

><pIC50 value against TTDC00139>
6.56863623584101

$$$$

  CDK    12/20/10,14:45

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.7750  -22.6333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667  -21.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042  -22.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8375  -21.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125  -21.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0917  -21.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917  -23.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4292  -22.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9583  -22.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167  -23.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3917  -20.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625  -23.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6042  -20.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625  -21.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3667  -19.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125  -23.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917  -23.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042  -24.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1375  -19.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9000  -22.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417  -19.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2042  -20.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4542  -21.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500  -22.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625  -23.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  2  2  0  0  0  0 
  6  8  1  0  0  0  0 
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  8  2  1  0  0  0  0 
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 10 14  2  0  0  0  0 
 11 13  1  0  0  0  0 
 12  1  1  0  0  0  0 
 13 10  1  0  0  0  0 
 14 12  1  0  0  0  0 
 15  4  1  0  0  0  0 
 16  1  1  0  0  0  0 
 17  5  1  0  0  0  0 
 18  1  2  0  0  0  0 
 19  1  2  0  0  0  0 
 20 26  1  0  0  0  0 
 21  7  2  0  0  0  0 
 22 12  2  0  0  0  0 
 23 22  1  0  0  0  0 
 24 15  2  0  0  0  0 
 25 20  2  0  0  0  0 
 26 17  1  0  0  0  0 
 27  6  1  0  0  0  0 
 28 20  1  0  0  0  0 
 29 15  1  0  0  0  0 
 30 27  1  0  0  0  0 
 31 16  1  0  0  0  0 
 32 16  1  0  0  0  0 
 13 23  2  0  0  0  0 
  7 11  1  0  0  0  0 
  6  4  2  0  0  0  0 
 29 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.67778070526608

><pIC50 value against TTDC00139>
5.76447155309245

$$$$

          11280715542D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    6.2417   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -0.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7042   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2500   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -0.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5292   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4125   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -4.3417    0.0000 N   0  0  0  0  0  0           0  0  0
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   10.2292   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
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   11.7292   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
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   12.5542   -3.7292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9542   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6125   -3.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4292   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  4  1  0     0  0
  9  3  2  0     0  0
 10  1  2  0     0  0
 11 12  1  0     0  0
 12  7  1  0     0  0
 13 17  2  0     0  0
 14  3  1  0     0  0
 15  9  1  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 11  2  0     0  0
 20 18  2  0     0  0
 21 22  1  0     0  0
 22 14  2  0     0  0
 23 20  1  0     0  0
 24 30  1  0     0  0
 25 23  1  0     0  0
 26 32  1  0     0  0
 27 21  1  0     0  0
 28 36  1  0     0  0
 29 31  2  0     0  0
 30 26  1  0     0  0
 31 18  1  0     0  0
 32 27  1  0     0  0
 33 24  1  0     0  0
 34 29  1  0     0  0
 35 24  1  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
 38 37  1  0     0  0
  9 13  1  0     0  0
  7  8  1  0     0  0
 21 15  2  0     0  0
 23 34  2  0     0  0
M  END

><pIC50 value against TTDC00006>
6.0087739243075

><pIC50 value against TTDC00139>
9

$$$$

  SciTegic01161211262D

 42 47  0  0  0  0            999 V2000
   -1.3317  -17.2320    0.0000 C   0  0
   -1.3317  -16.4070    0.0000 C   0  0
   -0.6206  -15.9968    0.0000 C   0  0
    0.0950  -16.4070    0.0000 C   0  0
    0.0950  -17.2320    0.0000 C   0  0
   -0.6206  -17.6469    0.0000 N   0  0
   -2.1205  -17.4900    0.0000 N   0  0
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   -3.8383  -16.1061    0.0000 C   0  0
   -5.9033  -16.8218    0.0000 C   0  0
   -6.3135  -17.5376    0.0000 N   0  0
   -7.1471  -17.5376    0.0000 C   0  0
   -5.9401  -18.2698    0.0000 C   0  0
   -1.0308  -13.9003    0.0000 N   0  0
   -0.2057  -13.9003    0.0000 N   0  0
    0.0468  -14.6844    0.0000 C   0  0
   -0.6206  -15.1717    0.0000 C   0  0
   -1.2841  -14.6844    0.0000 C   0  0
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   -1.1831  -12.4776    0.0000 C   0  0
    0.7620  -15.0969    0.0000 C   0  0
    1.4750  -14.6784    0.0000 C   0  0
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    5.0516  -15.0750    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  2  0
  7  9  1  0
  1  7  1  0
  2  8  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
 17 18  1  0
 17 19  1  0
 16 17  1  0
 13 16  1  0
  9 10  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 20 24  1  0
 25 26  1  0
 20 25  1  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
 34 35  2  0
 34 36  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 37 42  2  0
 36 37  1  0
 33 34  1  0
 30 33  1  0
 22 27  1  0
  3 23  1  0
M  END

><pIC50 value against TTDC00006>
7.34678748622466

><pIC50 value against TTDC00139>
7.63827216398241

$$$$

  SciTegic01161211243D

 29 32  0  0  0  0            999 V2000
    5.1800    1.4753    0.0000 C   0  0
    5.1811    0.6479    0.0000 C   0  0
    5.8969    0.2369    0.0000 N   0  0
    6.6124    0.6522    0.0000 C   0  0
    6.6073    1.4827    0.0000 N   0  0
    5.8908    1.8899    0.0000 C   0  0
    7.3286    0.2427    0.0000 S   0  0
    5.8862    2.7149    0.0000 N   0  0
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    7.3549    2.7985    0.0000 C   0  0
    7.9034    3.4147    0.0000 C   0  0
    7.4869    4.1269    0.0000 N   0  0
    6.6810    3.9507    0.0000 N   0  0
    7.3320   -0.5823    0.0000 C   0  0
    6.6178   -0.9968    0.0000 C   0  0
    6.6208   -1.8210    0.0000 C   0  0
    7.3376   -2.2313    0.0000 C   0  0
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    7.3422   -3.0563    0.0000 N   0  0
    8.0590   -3.4649    0.0000 C   0  0
    8.0635   -4.2899    0.0000 C   0  0
    8.7711   -3.0484    0.0000 O   0  0
    8.7244    3.3331    0.0000 C   0  0
    4.4674    0.2341    0.0000 N   0  0
    3.6707    0.4493    0.0000 C   0  0
    3.4586   -0.3479    0.0000 C   0  0
    4.2559   -0.5600    0.0000 C   0  0
    7.3513   -4.7063    0.0000 C   0  0
  7 14  1  0
  4  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  9 10  1  0
 17 20  1  0
  4  5  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
  5  6  2  0
 21 23  2  0
  6  1  1  0
 11 24  1  0
 10 11  2  0
  2 25  1  0
 25 26  1  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 26 27  1  0
 27 28  1  0
 28 25  1  0
  1  2  2  0
 22 29  1  0
M  END

><pIC50 value against TTDC00006>
8.61978875828839

><pIC50 value against TTDC00139>
7.63827216398241

$$$$

  CDK    9/16/09,10:6

 31 34  0  0  0  0  0  0  0  0999 V2000
   -2.7806  -20.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818  -21.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669  -21.5402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505  -21.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534  -20.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687  -19.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354  -21.5382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784  -21.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902  -21.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035  -21.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027  -20.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0722  -20.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160  -19.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316  -20.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4953  -21.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9219  -21.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268  -22.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128  -22.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.79588001734407

><pIC50 value against TTDC00139>
8.09691001300806

$$$$

  CDK    9/16/09,10:0

 57 64  0  0  0  0  0  0  0  0999 V2000
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 22 23  2  0  0  0  0 
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 11 12  2  0  0  0  0 
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 12 13  1  0  0  0  0 
 54 56  2  0  0  0  0 
 26 27  2  0  0  0  0 
 54 57  2  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
5.79588001734407

><pIC50 value against TTDC00139>
6.69897000433602

$$$$

  CDK    9/16/09,10:6

 38 41  0  0  0  0  0  0  0  0999 V2000
   16.0663  -19.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5092  -20.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3340  -20.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7168  -19.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2687  -18.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4455  -18.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7765  -21.0796    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1271  -21.1496    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2420  -19.7551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8606  -20.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0364  -20.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3035  -21.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5936  -19.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2594  -18.5340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.79588001734407

><pIC50 value against TTDC00139>
9

$$$$

  CDK    12/20/10,14:45

 38 43  0  0  0  0  0  0  0  0999 V2000
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    4.3292   -6.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1708   -8.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833   -7.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4333   -7.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  3  2  0  0  0  0 
  7  9  1  0  0  0  0 
  8  4  1  0  0  0  0 
  9  3  1  0  0  0  0 
 10  4  2  0  0  0  0 
 11 16  2  0  0  0  0 
 12 14  1  0  0  0  0 
 13  1  1  0  0  0  0 
 14 11  1  0  0  0  0 
 15  2  1  0  0  0  0 
 16 13  1  0  0  0  0 
 17  2  1  0  0  0  0 
 18  5  1  0  0  0  0 
 19  1  2  0  0  0  0 
 20  1  2  0  0  0  0 
 21  6  1  0  0  0  0 
 22 30  1  0  0  0  0 
 23  8  2  0  0  0  0 
 24 15  2  0  0  0  0 
 25 13  2  0  0  0  0 
 26 25  1  0  0  0  0 
 27 17  1  0  0  0  0 
 28 18  2  0  0  0  0 
 29 22  2  0  0  0  0 
 30 21  1  0  0  0  0 
 31  7  1  0  0  0  0 
 32 22  1  0  0  0  0 
 33 15  1  0  0  0  0 
 34 18  1  0  0  0  0 
 35 31  1  0  0  0  0 
 36 24  1  0  0  0  0 
 37 33  2  0  0  0  0 
 38 37  1  0  0  0  0 
 27 24  1  0  0  0  0 
 14 26  2  0  0  0  0 
 36 38  2  0  0  0  0 
  8 12  1  0  0  0  0 
  7  5  2  0  0  0  0 
 34 35  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.09691001300806

><pIC50 value against TTDC00139>
6.53461714855158

$$$$

  SciTegic12201110432D

 28 32  0  0  0  0            999 V2000
   -3.0032   -0.6303    0.0000 O   0  0
   -2.1962   -0.8018    0.0000 C   0  0
   -1.9413   -1.5864    0.0000 N   0  0
   -2.4933   -2.1995    0.0000 C   0  0
   -3.2779   -2.4545    0.0000 C   0  0
   -2.6648   -3.0065    0.0000 C   0  0
   -1.6442   -0.1887    0.0000 N   0  0
   -1.8991    0.5959    0.0000 C   0  0
   -2.6837    0.8509    0.0000 C   0  0
   -2.6837    1.6759    0.0000 N   0  0
   -1.8991    1.9308    0.0000 N   0  0
   -1.4142    1.2634    0.0000 C   0  0
   -0.5892    1.2634    0.0000 C   0  0
   -0.1043    0.5959    0.0000 N   0  0
    0.6804    0.8509    0.0000 C   0  0
    1.3948    0.4384    0.0000 C   0  0
    2.1093    0.8509    0.0000 C   0  0
    2.8238    0.4384    0.0000 C   0  0
    2.8238   -0.3866    0.0000 N   0  0
    3.5382   -0.7991    0.0000 C   0  0
    3.5382   -1.6241    0.0000 C   0  0
    2.8238   -2.0366    0.0000 O   0  0
    2.1093   -1.6241    0.0000 C   0  0
    2.1093   -0.7991    0.0000 C   0  0
    2.1093    1.6759    0.0000 C   0  0
    1.3948    2.0884    0.0000 C   0  0
    0.6804    1.6759    0.0000 C   0  0
   -0.1043    1.9308    0.0000 N   0  0
  2  1  2  0
  2  3  1  0
  2  7  1  0
  4  3  1  0
  4  6  1  0
  4  5  1  0
  5  6  1  0
  8  7  1  0
 12  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  2  0
 12 13  1  0
 13 28  2  0
 13 14  1  0
 15 14  1  0
 15 27  1  0
 15 16  2  0
 16 17  1  0
 17 25  2  0
 17 18  1  0
 18 19  1  0
 24 19  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  0
 23 24  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
M  END

><pIC50 value against TTDC00006>
8.52287874528034

><pIC50 value against TTDC00139>
8.52287874528034

$$$$

  CDK    9/16/09,10:6

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.8986    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8974    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6122   -0.3444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3287    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3258    0.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6104    1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0438   -0.3424    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7576    0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4694   -0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1827    0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1819    0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    1.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7513    0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8951    1.3128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6108    0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3241    1.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6132    0.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0397    0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -0.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4699    0.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572   -0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523   -1.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4663   -1.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1852   -1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6080    2.1336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3212    2.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0762    2.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6264    2.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2118    3.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4054    3.3709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4472    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360   -1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231   -2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 15 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 19  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 26  2  0  0  0  0 
  4  7  1  0  0  0  0 
 28 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 22 32  1  0  0  0  0 
 33 32  1  0  0  0  0 
 34 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
8.02227639471115

$$$$

  SciTegic01161211233D

 29 33  0  0  0  0            999 V2000
    0.8987   -6.3758    0.0000 C   0  0
    0.8975   -7.2032    0.0000 C   0  0
    1.6124   -7.6161    0.0000 C   0  0
    2.3290   -7.2028    0.0000 C   0  0
    2.3261   -6.3721    0.0000 C   0  0
    1.6106   -5.9629    0.0000 C   0  0
    3.0391   -5.9568    0.0000 C   0  0
    3.7979   -6.2890    0.0000 N   0  0
    3.1261   -5.1353    0.0000 S   0  0
    3.9325   -4.9606    0.0000 C   0  0
    4.3452   -5.6724    0.0000 C   0  0
    5.1635   -5.6708    0.0000 C   0  0
    5.5752   -4.9590    0.0000 C   0  0
    5.1623   -4.2472    0.0000 C   0  0
    4.3378   -4.2472    0.0000 C   0  0
    0.1826   -7.6152    0.0000 N   0  0
   -0.5316   -7.2021    0.0000 C   0  0
   -0.5306   -6.3771    0.0000 C   0  0
   -1.2439   -5.9640    0.0000 C   0  0
   -1.9597   -6.3761    0.0000 N   0  0
   -1.9577   -7.2055    0.0000 C   0  0
   -1.2438   -7.6147    0.0000 C   0  0
   -2.6712   -7.6199    0.0000 N   0  0
   -3.3869   -7.2094    0.0000 C   0  0
   -3.4759   -6.3857    0.0000 C   0  0
   -4.2835   -6.2163    0.0000 C   0  0
   -4.6941   -6.9320    0.0000 N   0  0
   -4.1402   -7.5436    0.0000 N   0  0
   -4.6212   -5.4635    0.0000 C   0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
 10 11  2  0
 21 22  2  0
 22 17  1  0
  4  5  1  0
 21 23  1  0
  2  3  1  0
 23 24  1  0
 24 25  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  5  7  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 10 15  1  0
 26 29  1  0
M  END

><pIC50 value against TTDC00006>
5.88605664769316

><pIC50 value against TTDC00139>
5.74472749489669

$$$$

  SciTegic11161115462D

 24 27  0  0  0  0            999 V2000
   -1.3556  -11.2312    0.0000 C   0  0
   -1.3567  -12.0584    0.0000 N   0  0
   -0.6424  -12.4712    0.0000 C   0  0
   -0.6441  -10.8184    0.0000 C   0  0
    0.0708  -11.2277    0.0000 N   0  0
    0.0709  -12.0538    0.0000 C   0  0
    0.8566  -12.3091    0.0000 N   0  0
    1.3421  -11.6406    0.0000 C   0  0
    0.8565  -10.9725    0.0000 C   0  0
    1.1090  -10.1891    0.0000 C   0  0
    1.8936   -9.9341    0.0000 C   0  0
    1.8935   -9.1091    0.0000 N   0  0
    1.1087   -8.8542    0.0000 N   0  0
    0.6240   -9.5217    0.0000 C   0  0
   -0.6402  -13.2962    0.0000 N   0  0
   -1.3535  -13.7107    0.0000 C   0  0
   -2.1117  -13.3763    0.0000 S   0  0
   -2.6621  -13.9908    0.0000 N   0  0
   -2.2476  -14.7043    0.0000 C   0  0
   -1.4412  -14.5305    0.0000 C   0  0
   -2.5812  -15.4589    0.0000 C   0  0
   -2.0703  -10.8189    0.0000 S   0  0
   -2.0706   -9.9938    0.0000 C   0  0
   -2.7852   -9.5817    0.0000 C   0  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
M  END

><pIC50 value against TTDC00006>
7.65757731917779

><pIC50 value against TTDC00139>
7.61978875828839

$$$$

  SciTegic07061118172D

 33 37  0  0  0  0            999 V2000
   24.2107   -3.8747    0.0000 C   0  0
   24.2095   -4.7030    0.0000 N   0  0
   24.9250   -5.1162    0.0000 C   0  0
   25.6423   -4.7025    0.0000 N   0  0
   25.6394   -3.8711    0.0000 C   0  0
   24.9232   -3.4615    0.0000 C   0  0
   26.3500   -3.4568    0.0000 C   0  0
   27.0670   -3.8687    0.0000 C   0  0
   27.0557   -2.2171    0.0000 C   0  0
   26.3455   -2.6344    0.0000 C   0  0
   27.7774   -2.6271    0.0000 C   0  0
   27.7758   -3.4517    0.0000 C   0  0
   28.5596   -3.7081    0.0000 N   0  0
   29.0456   -3.0419    0.0000 N   0  0
   28.5622   -2.3739    0.0000 C   0  0
   28.8189   -1.5889    0.0000 N   0  0
   24.9248   -5.9420    0.0000 N   0  0
   23.4954   -3.4620    0.0000 N   0  0
   23.4979   -2.6354    0.0000 C   0  0  1  0  0  0
   22.7867   -2.2227    0.0000 C   0  0
   22.0691   -2.6323    0.0000 O   0  0
   22.0674   -3.4590    0.0000 C   0  0  1  0  0  0
   22.7832   -3.8762    0.0000 C   0  0
   21.3509   -3.8697    0.0000 C   0  0
   21.3483   -4.6956    0.0000 O   0  0
   20.6370   -3.4545    0.0000 N   0  0
   19.9206   -3.8651    0.0000 C   0  0
   19.2097   -3.4483    0.0000 C   0  0
   18.4937   -3.8582    0.0000 C   0  0
   18.4906   -4.6850    0.0000 C   0  0
   19.2095   -5.1000    0.0000 C   0  0
   19.9227   -4.6877    0.0000 C   0  0
   24.2142   -2.2243    0.0000 C   0  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 18 19  1  0
 11  9  1  0
  4  5  1  0
  9 10  2  0
 10  7  1  0
  5  7  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 11 12  2  0
 22 24  1  1
  2  3  1  0
 24 25  2  0
  5  6  2  0
 24 26  1  0
  6  1  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
  3  4  2  0
 28 29  1  0
 12 13  1  0
 29 30  2  0
 13 14  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 27  1  0
 15 11  1  0
 19 33  1  1
M  END

><pIC50 value against TTDC00006>
6.7

><pIC50 value against TTDC00139>
6.5

$$$$

  SciTegic12131016252D

 38 42  0  0  0  0            999 V2000
    6.2819  -16.0875    0.0000 C   0  0
    6.2807  -16.9148    0.0000 N   0  0
    6.9956  -17.3277    0.0000 C   0  0
    7.7120  -16.9144    0.0000 C   0  0
    7.7091  -16.0838    0.0000 C   0  0
    6.9938  -15.6747    0.0000 N   0  0
    5.5673  -15.6751    0.0000 N   0  0
    4.8530  -16.0878    0.0000 C   0  0
    6.9972  -18.1505    0.0000 C   0  0
    6.2810  -18.5622    0.0000 C   0  0
    6.2805  -19.3865    0.0000 C   0  0
    6.9954  -19.8000    0.0000 C   0  0
    7.7123  -19.3832    0.0000 N   0  0
    7.7094  -18.5603    0.0000 C   0  0
    8.4228  -18.1460    0.0000 O   0  0
    9.1383  -18.5568    0.0000 C   0  0
    9.1368  -19.3803    0.0000 C   0  0
    9.8514  -19.7909    0.0000 C   0  0
   10.5659  -19.3765    0.0000 C   0  0
   10.5611  -18.5473    0.0000 C   0  0
    9.8459  -18.1404    0.0000 C   0  0
   11.2819  -19.7863    0.0000 N   0  0
    9.8399  -17.3154    0.0000 C   0  0
   11.2851  -20.6113    0.0000 C   0  0
   12.0011  -21.0211    0.0000 C   0  0
   10.5722  -21.0265    0.0000 O   0  0
   12.0004  -21.8469    0.0000 C   0  0
   12.7156  -22.2566    0.0000 C   0  0
   13.4295  -21.8413    0.0000 C   0  0
   13.4236  -21.0121    0.0000 C   0  0
   12.7079  -20.6061    0.0000 C   0  0
   11.2864  -22.2603    0.0000 N   0  0
   11.2875  -23.0853    0.0000 C   0  0
   10.5729  -23.4959    0.0000 C   0  0
   10.5736  -24.3201    0.0000 C   0  0
   11.2891  -24.7325    0.0000 C   0  0
   12.0055  -24.3147    0.0000 C   0  0
   12.0012  -23.4918    0.0000 C   0  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
 27 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  1  0
 33 34  2  0
  7  8  1  0
 34 35  1  0
 16 17  2  0
 35 36  2  0
 36 37  1  0
 17 18  1  0
 37 38  2  0
 38 33  1  0
M  END

><pIC50 value against TTDC00006>
7.20760831050175

><pIC50 value against TTDC00139>
7.76955107862173

$$$$

  SciTegic01161211252D

 39 43  0  0  0  0            999 V2000
   16.1728  -26.7024    0.0000 N   0  0
   16.8818  -26.2778    0.0000 C   0  0
   17.6013  -26.6787    0.0000 O   0  0
   16.8667  -25.4538    0.0000 N   0  0
   17.5757  -25.0292    0.0000 C   0  0
   17.5608  -24.2053    0.0000 C   0  0
   18.2698  -23.7806    0.0000 C   0  0
   18.9893  -24.1816    0.0000 C   0  0
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   18.2953  -25.4301    0.0000 C   0  0
   15.4533  -26.3015    0.0000 C   0  0
   14.7443  -26.7261    0.0000 C   0  0
   14.0247  -26.3252    0.0000 C   0  0
   14.0098  -25.5013    0.0000 C   0  0
   14.7187  -25.0766    0.0000 C   0  0
   15.4383  -25.4775    0.0000 C   0  0
   12.2087  -24.3115    0.0000 N   0  0
   13.0320  -24.3160    0.0000 N   0  0
   13.2902  -25.1003    0.0000 C   0  0
   12.6220  -25.5852    0.0000 C   0  0
   11.9550  -25.0985    0.0000 C   0  0
   11.7256  -23.6465    0.0000 C   0  0
   12.0613  -22.8907    0.0000 C   0  0
   11.9045  -27.6456    0.0000 C   0  0
   11.9026  -26.8206    0.0000 C   0  0
   12.6176  -26.4085    0.0000 C   0  0
   13.3345  -26.8216    0.0000 C   0  0
   13.3324  -27.6490    0.0000 C   0  0
   12.6174  -28.0610    0.0000 N   0  0
   11.1185  -27.9007    0.0000 N   0  0
   11.1197  -26.5645    0.0000 C   0  0
   10.6330  -27.2315    0.0000 C   0  0
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    9.3966  -27.9439    0.0000 N   0  0
    9.7680  -28.6800    0.0000 C   0  0
    9.3222  -29.3733    0.0000 C   0  0
    8.4946  -29.3311    0.0000 N   0  0
    8.0466  -30.0203    0.0000 C   0  0
    8.1233  -28.5949    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  4  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 17 21  1  0
 22 23  1  0
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 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24 29  2  0
 31 32  2  0
 30 32  1  0
 24 30  1  0
 25 31  1  0
 35 36  1  0
 37 38  1  0
 37 39  1  0
 36 37  1  0
 34 35  1  0
 33 34  1  0
 32 33  1  0
 20 26  1  0
 14 19  1  0
  1 11  1  0
M  END

><pIC50 value against TTDC00006>
5.26145725907121

><pIC50 value against TTDC00139>
6.55909091793478

$$$$

  CDK    6/4/10,11:41

 31 36  0  0  0  0  0  0  0  0999 V2000
    8.5237   -3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9170   -2.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790   -1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551   -1.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982   -3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630   -2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028   -3.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666   -3.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8685   -1.0475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643   -4.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570   -4.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -5.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -5.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -6.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890   -5.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -4.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -4.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -4.4683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -3.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026   -3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -2.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832   -1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -1.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9  5  1  0  0  0  0 
  3 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  1  0  0  0  0 
  3  4  2  0  0  0  0 
 11 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 18 17  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 18  1  0  0  0  0 
 17 14  1  0  0  0  0 
 21 23  1  0  0  0  0 
 24 25  2  0  0  0  0 
 18 19  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 28  2  0  0  0  0 
 27 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 27 28  1  0  0  0  0 
 15 16  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  1  0  0  0  0 
 16 19  2  0  0  0  0 
 25  7  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
5.95860731484178

><pIC50 value against TTDC00139>
5.36653154442041

$$$$

  CDK    9/16/09,10:6

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.0611  -14.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599  -14.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747  -15.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729  -13.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861  -14.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891  -14.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060  -15.3283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9203  -14.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133  -14.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958  -13.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892  -12.8503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465  -13.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463  -12.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451  -15.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310  -14.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838  -15.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980  -14.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128  -15.3328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234  -14.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361  -15.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410  -16.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270  -16.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081  -16.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004  -12.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897  -12.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1643  -11.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6691  -11.3369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886  -11.6040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9892  -11.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573  -16.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699  -16.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4126  -12.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375  -12.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112  -13.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6610  -13.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2543  -14.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6770  -14.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5028  -14.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9040  -14.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4789  -13.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752  -15.5346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 18 23  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 24  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 29  1  0  0  0  0 
  2 14  1  0  0  0  0 
 21 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  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 
 15 16  1  0  0  0  0 
 32 34  2  0  0  0  0 
  7  8  2  0  0  0  0 
 33 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  2  0  0  0  0 
  5  4  2  0  0  0  0 
 36 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  2  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
  4  1  1  0  0  0  0 
 37 41  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.69897000433602

><pIC50 value against TTDC00139>
8.69897000433602

$$$$

  SciTegic07061118172D

 23 26  0  0  0  0            999 V2000
   15.8862    1.1515    0.0000 C   0  0
   15.8851    0.3231    0.0000 N   0  0
   16.6008   -0.0903    0.0000 C   0  0
   17.3181    0.3235    0.0000 N   0  0
   17.3153    1.1552    0.0000 C   0  0
   16.5990    1.5649    0.0000 C   0  0
   18.0261    1.5697    0.0000 C   0  0
   18.7433    1.1575    0.0000 C   0  0
   18.7321    2.8097    0.0000 C   0  0
   18.0217    2.3924    0.0000 C   0  0
   19.4541    2.3996    0.0000 C   0  0
   19.4525    1.5748    0.0000 C   0  0
   20.2364    1.3182    0.0000 N   0  0
   20.7226    1.9847    0.0000 N   0  0
   20.2390    2.6529    0.0000 C   0  0
   20.4958    3.4380    0.0000 N   0  0
   16.6006   -0.9164    0.0000 N   0  0
   15.1707    1.5645    0.0000 C   0  0
   15.1739    2.3915    0.0000 C   0  0
   14.4593    2.8043    0.0000 C   0  0
   13.7429    2.3910    0.0000 C   0  0
   13.7458    1.5607    0.0000 C   0  0
   14.4611    1.1516    0.0000 C   0  0
 11 12  2  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  3  4  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 11  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
 10  7  1  0
 21 22  1  0
  5  7  1  0
 22 23  2  0
 23 18  1  0
M  END

><pIC50 value against TTDC00006>
5.8

><pIC50 value against TTDC00139>
5.7

$$$$

  SciTegic05061116452D

 34 37  0  0  0  0            999 V2000
    7.9486   -7.7208    0.0000 C   0  0
    7.9474   -8.5482    0.0000 N   0  0
    8.6622   -8.9610    0.0000 C   0  0
    8.6604   -7.3080    0.0000 C   0  0
    9.3758   -7.7172    0.0000 N   0  0
    9.3761   -8.5482    0.0000 C   0  0
   10.1665   -8.8048    0.0000 N   0  0
   10.6549   -8.1323    0.0000 C   0  0
   10.1660   -7.4604    0.0000 C   0  0
    7.2340   -7.3085    0.0000 C   0  0
    8.6624   -9.7860    0.0000 N   0  0
    7.9933  -10.2678    0.0000 C   0  0
   10.6474   -6.7917    0.0000 C   0  0
   11.4678   -6.7921    0.0000 C   0  0
   11.7193   -6.0064    0.0000 N   0  0
   11.0497   -5.5244    0.0000 N   0  0
   10.3845   -6.0123    0.0000 C   0  0
    7.2059  -10.0099    0.0000 C   0  0
    6.7183  -10.6754    0.0000 C   0  0
    7.2005  -11.3448    0.0000 N   0  0
    7.9862  -11.0930    0.0000 S   0  0
    5.8932  -10.6722    0.0000 C   0  0
    5.4774  -11.3858    0.0000 N   0  0
    4.6545  -11.3742    0.0000 C   0  0
    4.6461  -12.1992    0.0000 C   0  0
    5.4711  -12.2075    0.0000 C   0  0
    4.0569  -12.7766    0.0000 F   0  0
   13.2494   -9.0363    0.0000 C   0  0
   12.5350   -8.6238    0.0000 O   0  0
   13.9639   -8.6238    0.0000 O   0  0
   13.2494   -9.8613    0.0000 C   0  0
   13.9639  -10.2738    0.0000 F   0  0
   12.5350  -10.2738    0.0000 F   0  0
   13.2536  -10.6821    0.0000 F   0  0
  9 13  1  0
 13 14  1  0
  3  6  1  0
  1  2  1  0
  5  4  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
 19 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  3 11  1  0
 11 12  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
  2  3  2  0
 25 27  1  0
 28 31  1  0
 28 30  2  0
 28 29  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  CDK    9/16/09,10:6

 28 31  0  0  0  0  0  0  0  0999 V2000
   14.4442  -11.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7312  -12.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0145  -11.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3036  -12.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3075  -12.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0243  -13.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7335  -12.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4382  -10.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1609  -12.0843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5946  -13.3429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3212  -15.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3152  -14.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5985  -14.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8877  -14.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8916  -15.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6083  -15.8181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0380  -15.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0419  -16.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3290  -17.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3350  -17.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0517  -18.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7589  -17.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7550  -17.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0556  -19.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1708  -14.1747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8732  -11.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6969  -11.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2803  -10.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  2  0  0  0  0 
  1  8  2  0  0  0  0 
  1  9  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 11 16  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 18 23  2  0  0  0  0 
 21 24  1  0  0  0  0 
 17 18  1  0  0  0  0 
 11 17  1  0  0  0  0 
 14 25  1  0  0  0  0 
 10 13  1  0  0  0  0 
  5 10  1  0  0  0  0 
  9 26  1  0  0  0  0 
 27 26  1  0  0  0  0 
 28 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.26760624017703

><pIC50 value against TTDC00139>
5.42021640338319

$$$$

  SciTegic01161211252D

 31 34  0  0  0  0            999 V2000
   19.7135   -1.6682    0.0000 C   0  0
   19.7123   -2.4964    0.0000 C   0  0
   20.4278   -2.9097    0.0000 C   0  0
   21.1449   -2.4959    0.0000 N   0  0
   21.1420   -1.6646    0.0000 C   0  0
   20.4260   -1.2551    0.0000 C   0  0
   21.8557   -1.2490    0.0000 O   0  0
   22.5724   -1.6592    0.0000 C   0  0
   22.5721   -2.4827    0.0000 C   0  0
   23.2880   -2.8928    0.0000 C   0  0
   24.0026   -2.4771    0.0000 C   0  0
   23.2804   -1.2407    0.0000 C   0  0
   23.9949   -1.6474    0.0000 C   0  0
   24.7023   -1.2320    0.0000 C   0  0
   24.6964   -0.4101    0.0000 C   0  0
   23.9771   -0.0053    0.0000 C   0  0
   23.2727   -0.4230    0.0000 C   0  0
   20.4206   -0.4321    0.0000 C   0  0
   21.1362   -0.0177    0.0000 C   0  0
   21.1341    0.8073    0.0000 C   0  0
   20.4172    1.2189    0.0000 N   0  0
   19.7009    0.7994    0.0000 C   0  0
   19.7065   -0.0242    0.0000 N   0  0
   24.7210   -2.8854    0.0000 N   0  0
   25.4386   -2.4782    0.0000 C   0  0
   18.9830    1.2077    0.0000 N   0  0
   18.2707    0.7901    0.0000 C   0  0
   26.1507   -2.8965    0.0000 N   0  0
   25.4448   -1.6525    0.0000 O   0  0
   26.8689   -2.4890    0.0000 C   0  0
   27.5810   -2.9073    0.0000 C   0  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
  5  6  2  0
 22 26  1  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 25 28  1  0
  1  2  2  0
 25 29  2  0
 13 14  2  0
 28 30  1  0
  5  7  1  0
 30 31  1  0
M  END

><pIC50 value against TTDC00006>
6.27245874297144

><pIC50 value against TTDC00139>
6.88605664769316

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    0.2793    0.9320    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9986    1.3454    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9955    2.1766    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2773    2.5853    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4337    1.3450    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4312    2.1749    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1476    2.5902    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8670    2.1767    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8654    1.3435    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1484    0.9319    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2742    3.4103    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9871    3.8254    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4419    3.8201    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5789    0.9294    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5772    0.1044    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5742   -1.5444    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8583   -1.1258    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8633   -0.3029    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2901   -1.1327    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2938   -0.3114    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0057    0.0942    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7145   -0.3203    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7066   -1.1447    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9942   -1.5465    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4320    0.0868    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4171   -1.5641    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.1294   -1.1586    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1399   -0.3311    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7031    3.4157    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1128    2.7022    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5231    3.4192    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 20  2  0     0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 11 13  2  0     0  0
 25 28  1  0     0  0
  2  3  1  0     0  0
 12 29  1  0     0  0
  9 14  1  0     0  0
  6  7  2  0     0  0
 30 31  1  0     0  0
 30 29  1  0     0  0
 31 29  1  0     0  0
M  END

><pIC50 value against TTDC00006>
5.08092190762393

><pIC50 value against TTDC00139>
6.44369749923271

$$$$

  SciTegic01161211272D

 38 42  0  0  0  0            999 V2000
   -3.0438  -16.2232    0.0000 C   0  0
   -3.8686  -16.2329    0.0000 C   0  0
   -4.2895  -15.5260    0.0000 C   0  0
   -3.8839  -14.8030    0.0000 C   0  0
   -3.0590  -14.7933    0.0000 C   0  0
   -2.6381  -15.5003    0.0000 C   0  0
   -5.1168  -15.5316    0.0000 C   0  0
   -5.5377  -14.8247    0.0000 N   0  0
   -6.3617  -14.7879    0.0000 C   0  0
   -5.0928  -14.1265    0.0000 C   0  0
   -1.8121  -15.4886    0.0000 C   0  0
   -0.5433  -15.8990    0.0000 C   0  0
   -0.5454  -15.0716    0.0000 C   0  0
    0.1720  -14.6608    0.0000 C   0  0
    0.8866  -15.0680    0.0000 C   0  0
    0.8840  -15.8954    0.0000 C   0  0
    0.1714  -16.3110    0.0000 N   0  0
   -1.3293  -16.1535    0.0000 N   0  0
   -1.3279  -14.8212    0.0000 C   0  0
   -0.2470  -12.5620    0.0000 N   0  0
    0.5804  -12.5646    0.0000 N   0  0
    0.8348  -13.3459    0.0000 C   0  0
    0.1699  -13.8334    0.0000 C   0  0
   -0.5022  -13.3493    0.0000 C   0  0
   -0.7298  -11.8970    0.0000 C   0  0
   -0.3978  -11.1436    0.0000 C   0  0
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    2.9731  -14.5979    0.0000 C   0  0
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    1.5458  -14.5894    0.0000 C   0  0
    3.6877  -15.0134    0.0000 N   0  0
    4.4004  -14.6062    0.0000 C   0  0
    5.1150  -15.0218    0.0000 O   0  0
    4.4080  -13.7788    0.0000 N   0  0
    5.1255  -13.3717    0.0000 C   0  0
    3.6990  -13.3616    0.0000 C   0  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  1  0
  8 10  1  0
  7  8  1  0
  3  7  1  0
  6 11  1  0
  1  2  1  0
  2  3  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 19 11  2  0
 18 11  1  0
 12 18  1  0
 13 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
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 25 26  1  0
 20 25  1  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
 34 35  2  0
 34 36  1  0
 36 37  1  0
 33 34  1  0
 30 33  1  0
 22 27  1  0
 14 23  1  0
  3  4  1  0
 36 38  1  0
M  END

><pIC50 value against TTDC00006>
6.28903688100472

><pIC50 value against TTDC00139>
8.44369749923271

$$$$

  SciTegic01161211252D

 28 32  0  0  0  0            999 V2000
   10.0248   -5.5291    0.0000 N   0  0
   10.7430   -5.1186    0.0000 C   0  0
   10.7436   -4.2879    0.0000 N   0  0
   10.0298   -3.8758    0.0000 C   0  0
    8.5233   -5.3648    0.0000 C   0  0
    9.3115   -5.1132    0.0000 C   0  0
    9.3146   -4.2851    0.0000 C   0  0
    8.5274   -4.0276    0.0000 S   0  0
    8.0404   -4.6973    0.0000 C   0  0
   10.0314   -3.0506    0.0000 N   0  0
   10.7467   -2.6395    0.0000 C   0  0
   10.7483   -1.8143    0.0000 C   0  0
   11.4636   -1.4030    0.0000 C   0  0
   12.1784   -1.8130    0.0000 C   0  0
   12.8893   -1.3956    0.0000 C   0  0
   12.8834   -0.5696    0.0000 C   0  0
   12.1605   -0.1628    0.0000 C   0  0
   11.4526   -0.5825    0.0000 C   0  0
   13.5942   -0.1505    0.0000 N   0  0
   14.3125   -0.5566    0.0000 C   0  0
   14.4024   -1.3767    0.0000 N   0  0
   15.0594   -0.2145    0.0000 N   0  0
   15.6171   -0.8225    0.0000 C   0  0
   15.2077   -1.5390    0.0000 C   0  0
   15.6231   -2.2496    0.0000 C   0  0
   16.4481   -2.2452    0.0000 C   0  0
   16.8556   -1.5242    0.0000 C   0  0
   16.4378   -0.8164    0.0000 C   0  0
  2  3  1  0
 13 14  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  5  6  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
 16 19  1  0
  9  5  2  0
 19 20  1  0
 20 21  1  0
  4  7  1  0
  4 10  1  0
 21 24  1  0
 23 22  1  0
 22 20  2  0
  6  7  2  0
 10 11  1  0
 23 24  2  0
  1  2  2  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
M  END

><pIC50 value against TTDC00006>
7.55284196865778

><pIC50 value against TTDC00139>
8

$$$$

  CDK    12/20/10,14:45

 39 43  0  0  0  0  0  0  0  0999 V2000
   -3.0792  -23.5750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250  -22.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625  -23.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000  -21.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542  -22.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500  -23.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875  -22.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167  -22.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750  -21.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625  -24.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208  -23.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208  -24.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625  -23.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500  -20.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4917  -24.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667  -24.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917  -23.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375  -23.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6500  -23.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375  -24.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8333  -19.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2208  -22.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0 
  3 11  1  0  0  0  0 
  4  9  1  0  0  0  0 
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 13  1  1  0  0  0  0 
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 15  1  2  0  0  0  0 
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 17  1  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19  6  2  0  0  0  0 
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 22 14  2  0  0  0  0 
 23  5  1  0  0  0  0 
 24  9  1  0  0  0  0 
 25 20  2  0  0  0  0 
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 29 23  1  0  0  0  0 
 30 28  1  0  0  0  0 
 31 17  1  0  0  0  0 
 32 17  2  0  0  0  0 
 33 26  1  0  0  0  0 
 34 26  1  0  0  0  0 
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 38 31  2  0  0  0  0 
 39 38  1  0  0  0  0 
 39 37  2  0  0  0  0 
 12 11  1  0  0  0  0 
  6 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
 27 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
5.61083391563547

><pIC50 value against TTDC00139>
6.44855000202713

$$$$

  CDK    6/4/10,11:41

 43 48  0  0  0  0  0  0  0  0999 V2000
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    1.6795   -9.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962  -10.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -8.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116   -8.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -9.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295  -10.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422   -9.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -8.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240   -8.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628  -10.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468   -9.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -8.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -7.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296   -7.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434   -7.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9571   -7.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532   -6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -5.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190   -6.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6653   -5.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4228   -6.2143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458   -5.0624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531   -4.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9726   -5.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7986   -5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2062   -4.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7860   -4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9612   -4.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532   -8.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711   -8.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -8.3894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -7.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3105   -8.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -8.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226   -7.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0284   -4.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4442   -5.5811    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4351   -4.1568    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8483   -4.8676    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  5  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 30  1  0  0  0  0 
  4  1  1  0  0  0  0 
 30 31  1  0  0  0  0 
 18 19  1  0  0  0  0 
 31 32  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  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 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
 24 23  1  0  0  0  0 
 27 40  1  0  0  0  0 
 23 21  1  0  0  0  0 
 40 41  1  0  0  0  0 
 18 21  1  0  0  0  0 
 40 42  1  0  0  0  0 
  2  3  1  0  0  0  0 
 40 43  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
5.92081875395237

><pIC50 value against TTDC00139>
5.67778070526608

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
   -1.3681   -4.5833    0.0000 C   0  0
   -1.3693   -5.4107    0.0000 C   0  0
   -0.6544   -5.8235    0.0000 C   0  0
   -0.6562   -4.1705    0.0000 C   0  0
    0.0591   -4.5797    0.0000 C   0  0
    0.0594   -5.4107    0.0000 C   0  0
    0.8499   -5.6673    0.0000 N   0  0
    1.3382   -4.9948    0.0000 N   0  0
    0.8494   -4.3227    0.0000 C   0  0
    1.2690   -3.6134    0.0000 C   0  0
    2.0940   -3.6222    0.0000 C   0  0
    2.5141   -2.9121    0.0000 C   0  0
    3.3363   -2.9252    0.0000 C   0  0
    3.7563   -2.2160    0.0000 C   0  0
    3.3513   -1.4962    0.0000 C   0  0
    2.5221   -1.4900    0.0000 C   0  0
    2.1058   -2.1999    0.0000 C   0  0
   -2.0827   -4.1710    0.0000 N   0  0
   -2.7970   -4.5836    0.0000 C   0  0
   -3.5116   -4.1713    0.0000 C   0  0
   -2.7968   -5.4086    0.0000 O   0  0
   -4.2260   -4.5840    0.0000 C   0  0
   -4.9400   -4.1699    0.0000 C   0  0
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   -5.6542   -5.4077    0.0000 C   0  0
   -4.9346   -5.8199    0.0000 C   0  0
   -4.2236   -5.4055    0.0000 C   0  0
   -4.9392   -3.3449    0.0000 O   0  0
   -4.2242   -2.9331    0.0000 C   0  0
   -4.9315   -6.6449    0.0000 O   0  0
   -5.6444   -7.0601    0.0000 C   0  0
   -2.0841   -5.8227    0.0000 C   0  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
  1 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  2  0
  9 10  1  0
 20 22  1  0
  5  6  1  0
 22 23  2  0
 10 11  2  0
 23 24  1  0
 24 25  2  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 26 27  2  0
 27 22  1  0
 12 13  2  0
 23 28  1  0
  3  6  2  0
 28 29  1  0
 13 14  1  0
 26 30  1  0
  1  2  2  0
 30 31  1  0
  2 32  1  0
M  END

><pIC50 value against TTDC00006>
7.3767507096021

><pIC50 value against TTDC00139>
6.74472749489669

$$$$

  SciTegic01161211252D

 31 35  0  0  0  0            999 V2000
   -1.8919  -18.4485    0.0000 N   0  0
   -1.1755  -18.0352    0.0000 C   0  0
   -1.1784  -17.2047    0.0000 N   0  0
   -1.8937  -16.7955    0.0000 C   0  0
   -2.6068  -18.0357    0.0000 C   0  0
   -2.6101  -17.2068    0.0000 C   0  0
   -3.3995  -16.9538    0.0000 S   0  0
   -3.8841  -17.6264    0.0000 C   0  0
   -3.3940  -18.2949    0.0000 C   0  0
   -1.8944  -15.9705    0.0000 N   0  0
   -1.1803  -15.5574    0.0000 C   0  0
   -0.4655  -15.9694    0.0000 C   0  0
    0.2487  -15.5563    0.0000 C   0  0
    0.9988  -15.8920    0.0000 S   0  0
    1.5503  -15.2785    0.0000 C   0  0
    1.1372  -14.5643    0.0000 N   0  0
    0.3305  -14.7366    0.0000 C   0  0
    2.3709  -15.3640    0.0000 N   0  0
    2.8553  -14.6962    0.0000 C   0  0
    3.6790  -14.6951    0.0000 N   0  0
    2.5985  -13.9114    0.0000 N   0  0
    3.2654  -13.4259    0.0000 C   0  0
    3.9288  -13.9101    0.0000 C   0  0
    4.6777  -13.5776    0.0000 C   0  0
    4.7648  -12.7609    0.0000 C   0  0
    4.0963  -12.2783    0.0000 C   0  0
    3.3500  -12.6135    0.0000 C   0  0
    5.4728  -12.3374    0.0000 C   0  0
    6.1936  -12.7388    0.0000 F   0  0
    5.4600  -11.5125    0.0000 F   0  0
    6.2358  -12.0274    0.0000 F   0  0
  3  4  2  0
  6  7  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  2  0
  7  8  1  0
 15 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  6  1  0
 20 23  1  0
 22 21  1  0
 21 19  2  0
  4 10  1  0
  5  6  2  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
  1  2  2  0
 24 25  2  0
 11 12  1  0
 25 26  1  0
  5  1  1  0
 26 27  2  0
 27 22  1  0
 12 13  1  0
 25 28  1  0
 13 14  1  0
 28 29  1  0
  2  3  1  0
 28 30  1  0
 28 31  1  0
M  END

><pIC50 value against TTDC00006>
6.30980391997149

><pIC50 value against TTDC00139>
6.20760831050175

$$$$

  SciTegic01161211252D

 30 34  0  0  0  0            999 V2000
   11.2111  -18.5791    0.0000 C   0  0
   11.2099  -19.4065    0.0000 C   0  0
   11.9247  -19.8194    0.0000 N   0  0
   11.9229  -18.1664    0.0000 C   0  0
   13.4250  -18.3169    0.0000 N   0  0
   12.6383  -18.5755    0.0000 C   0  0
   12.6423  -19.4043    0.0000 C   0  0
   13.4324  -19.6553    0.0000 N   0  0
   13.9140  -18.9808    0.0000 C   0  0
   11.9205  -17.3414    0.0000 N   0  0
   12.6356  -16.9274    0.0000 C   0  0
   12.6351  -16.1060    0.0000 C   0  0
   11.9212  -15.6918    0.0000 N   0  0
   11.2062  -16.1052    0.0000 C   0  0
   11.2050  -16.9328    0.0000 C   0  0
   10.4965  -18.1668    0.0000 Br  0  0
   14.7390  -18.9747    0.0000 N   0  0
   11.9219  -14.8668    0.0000 C   0  0
   12.6365  -14.4555    0.0000 C   0  0
   13.3191  -14.9238    0.0000 N   0  0
   13.9716  -14.4174    0.0000 O   0  0
   13.6901  -13.6406    0.0000 C   0  0
   12.8647  -13.6697    0.0000 C   0  0
   14.1518  -12.9569    0.0000 C   0  0
   15.1520  -19.6851    0.0000 C   0  0
   15.9734  -19.6810    0.0000 C   0  0
   16.3845  -18.9653    0.0000 N   0  0
   15.9679  -18.2521    0.0000 C   0  0
   15.1403  -18.2545    0.0000 C   0  0
   17.2095  -18.9624    0.0000 C   0  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6  4  2  0
  1 16  1  0
  5  6  1  0
  9 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  1  0
 18 19  1  0
 20 21  1  0
  9  5  2  0
  4  1  1  0
  4 10  1  0
 10 11  1  0
 19 20  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
  6  7  1  0
 22 24  1  0
 17 25  1  0
  2  3  1  0
  3  7  2  0
  1  2  2  0
 10 15  1  0
 17 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 12  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00006>
7.82390874094432

><pIC50 value against TTDC00139>
7.60205999132796

$$$$

  CDK    9/16/09,9:48

 17 20  0  0  0  0  0  0  0  0999 V2000
    4.0650   -6.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -6.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -6.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -5.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3796   -5.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6972   -6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0052   -4.9954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121   -5.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257   -6.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1293   -6.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9180   -6.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4976   -5.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042   -5.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8337   -5.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6733   -4.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8493   -4.4285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5777   -5.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 12  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
  6  9  1  0  0  0  0 
  8  7  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 12  2  0  0  0  0 
  7  5  1  0  0  0  0 
 14 17  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.29242982390206

><pIC50 value against TTDC00139>
6.65757731917779

$$$$

          11280715502D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    8.2178   -1.2275    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8828   -0.7473    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7981    0.0744    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4672    0.5589    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2170    0.2257    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3059   -0.5961    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6367   -1.0805    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3027   -2.0493    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4639   -0.8943    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0442    0.4118    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9593    1.2294    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6243    1.7138    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2055    1.5668    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7564    1.3352    0.0000 S   0  0  0  0  0  0           0  0  0
    5.2679    0.6701    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7564    0.0009    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5404    0.2579    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5404    1.0823    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4434    0.6701    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2068   -1.4760    0.0000 N   0  0  0  0  0  0           0  0  0
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 30 31  1  0     0  0
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 33 34  1  0     0  0
 34 35  1  0     0  0
 32 33  1  0     0  0
 36 37  1  0     0  0
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 41 42  1  0     0  0
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 13 18  1  0     0  0
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  3 10  1  0     0  0
M  END

><pIC50 value against TTDC00006>
6.34486156518862

><pIC50 value against TTDC00139>
6.54975089168064

$$$$

  Mrv0541 04051115152D          

 30 33  0  0  0  0            999 V2000
   -2.5549    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6506   -2.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19  6  1  0  0  0  0
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 26  9  1  0  0  0  0
 27  3  1  0  0  0  0
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M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic01161211252D

 32 36  0  0  0  0            999 V2000
   -1.9373  -18.9515    0.0000 C   0  0
   -1.9585  -19.7789    0.0000 C   0  0
   -1.2540  -20.2065    0.0000 C   0  0
   -0.5279  -19.8126    0.0000 C   0  0
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   -1.2164  -18.5582    0.0000 C   0  0
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   -4.8535  -21.3617    0.0000 C   0  0
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  1  2  2  0
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  5  7  1  0
 14 15  2  0
 27 32  1  0
 28 31  1  0
 31 29  2  0
 30 32  2  0
M  END

><pIC50 value against TTDC00006>
6.19997064075587

><pIC50 value against TTDC00139>
8.7

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
    3.9100  -24.6861    0.0000 C   0  0
    3.9070  -25.5136    0.0000 C   0  0
    4.6189  -25.9280    0.0000 N   0  0
    5.3390  -25.5164    0.0000 C   0  0
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    4.6207  -24.2749    0.0000 C   0  0
    6.0529  -25.9298    0.0000 N   0  0
    6.7678  -25.5182    0.0000 C   0  0
    7.4792  -25.9366    0.0000 C   0  0
    8.1937  -25.5258    0.0000 C   0  0
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   11.0533  -23.0587    0.0000 C   0  0
   11.7662  -23.4704    0.0000 O   0  0
   11.0566  -22.2303    0.0000 C   0  0
    6.2819  -21.4904    0.0000 C   0  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
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 13  8  1  0
  1  2  2  0
 27 28  2  0
 27 29  1  0
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 20 30  1  0
M  END

><pIC50 value against TTDC00006>
7.92081875395237

><pIC50 value against TTDC00139>
8.01322826573375

$$$$

  SciTegic07111214002D

 29 32  0  0  0  0            999 V2000
   10.4569   -6.1833    0.0000 C   0  0
   10.4557   -7.0107    0.0000 N   0  0
   11.1706   -7.4235    0.0000 C   0  0
   11.1688   -5.7705    0.0000 C   0  0
   11.8841   -6.1797    0.0000 N   0  0
   11.8844   -7.0107    0.0000 C   0  0
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   11.1708   -8.2485    0.0000 N   0  0
   10.5016   -8.7303    0.0000 C   0  0
   13.1557   -5.2542    0.0000 C   0  0
   13.9761   -5.2546    0.0000 C   0  0
   14.2277   -4.4689    0.0000 N   0  0
   13.5581   -3.9869    0.0000 N   0  0
   12.8929   -4.4748    0.0000 C   0  0
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   14.4438   -7.0000    0.0000 Cl  0  0
 13 14  1  0
  3  6  1  0
  1  2  1  0
  5  4  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
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 18 19  1  0
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  9  5  1  0
  4  1  2  0
 12 18  2  0
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 21 12  1  0
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 19 22  1  0
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 22 23  1  0
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 11 12  1  0
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  9 13  1  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 TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic01161211243D

 30 34  0  0  0  0            999 V2000
   -4.4061    1.2467    0.0000 C   0  0
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   -3.6944    0.0062    0.0000 C   0  0
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   -2.9772    0.4233    0.0000 C   0  0
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   -1.5510    1.2582    0.0000 N   0  0
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   -0.8034    2.5740    0.0000 C   0  0
   -0.2549    3.1902    0.0000 C   0  0
   -0.6713    3.9023    0.0000 N   0  0
   -1.4773    3.7261    0.0000 N   0  0
    0.5662    3.1085    0.0000 C   0  0
   -0.8262   -0.8068    0.0000 C   0  0
   -1.5405   -1.2214    0.0000 C   0  0
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   -0.8207   -2.4559    0.0000 C   0  0
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   -0.1123   -1.2131    0.0000 C   0  0
   -0.8161   -3.2809    0.0000 N   0  0
   -0.0993   -3.6893    0.0000 C   0  0
   -0.0947   -4.5143    0.0000 C   0  0
    0.6128   -3.2729    0.0000 O   0  0
   -0.4987   -5.2319    0.0000 C   0  0
    0.3263   -5.2274    0.0000 C   0  0
  6  7  1  0
  1  2  2  0
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 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
  5  4  2  0
 15 18  1  0
  8  9  1  0
 11 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
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 23 24  2  0
 24 19  1  0
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 22 25  1  0
 10 12  1  0
 25 26  1  0
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 26 27  1  0
 12 13  1  0
 26 28  2  0
 29 27  1  0
 30 29  1  0
 27 30  1  0
 13 14  1  0
  3  6  2  0
M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
7.29242982390206

$$$$

  SciTegic11161115462D

 30 34  0  0  0  0            999 V2000
   31.7758   -9.6078    0.0000 C   0  0
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   32.4873   -9.1950    0.0000 C   0  0
   33.2021   -9.6044    0.0000 N   0  0
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   35.0248   -8.3108    0.0000 C   0  0
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   34.2400   -7.2310    0.0000 N   0  0
   33.7553   -7.8985    0.0000 C   0  0
   32.4912  -11.6728    0.0000 N   0  0
   31.7778  -12.0872    0.0000 C   0  0
   31.0637  -11.6733    0.0000 C   0  0
   30.3508  -12.0870    0.0000 C   0  0
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   31.0732  -13.3232    0.0000 C   0  0
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   29.6398  -13.3283    0.0000 S   0  0
   28.9236  -12.9186    0.0000 N   0  0
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   28.9257  -12.0963    0.0000 C   0  0
   28.2138  -11.6868    0.0000 C   0  0
   27.4985  -12.0986    0.0000 O   0  0
   27.4999  -12.9245    0.0000 C   0  0
   28.2164  -13.3386    0.0000 C   0  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
  6  7  2  0
  7  8  1  0
 16 17  2  0
  8  9  2  0
 17 18  1  0
  9  5  1  0
 18 19  2  0
 10 11  1  0
 19 20  1  0
  4  1  2  0
 20 21  2  0
 21 16  1  0
  5  6  1  0
 19 22  1  0
 22 23  1  0
  2  3  2  0
 22 24  2  0
  3  6  1  0
 22 25  2  0
 23 26  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  9 10  1  0
 23 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END

><pIC50 value against TTDC00006>
7.09151498112135

><pIC50 value against TTDC00139>
6.92081875395237

$$$$

          11280715502D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    8.9883  -20.9181    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2339  -21.2557    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6579  -21.4029    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0773  -20.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8276  -19.7624    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9166  -18.9443    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6669  -18.6067    0.0000 C   0  0  3  0  0  0           0  0  0
   10.7559  -17.7843    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3365  -19.0914    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7838  -21.0239    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2991  -20.3585    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7838  -19.6889    0.0000 N   0  0  0  0  0  0           0  0  0
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    7.5685  -20.7710    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.8241  -18.9268    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7616  -19.6426    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3491  -18.9268    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5241  -18.9268    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1116  -18.2151    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9509  -17.4992    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1259  -17.4992    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7134  -18.2151    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1259  -18.9268    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9509  -18.9268    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3634  -18.2151    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5866  -21.0702    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7616  -21.0702    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  7  9  1  0     0  0
  4  5  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 10 14  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 16 25  1  0     0  0
 20 25  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 26 27  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 30 35  1  0     0  0
 29 32  1  0     0  0
 23 26  1  0     0  0
 36 37  1  0     0  0
 22 36  1  0     0  0
 15 19  1  0     0  0
 11 15  1  0     0  0
  2 14  1  0     0  0
M  END

><pIC50 value against TTDC00006>
6.80134291304558

><pIC50 value against TTDC00139>
8.30102999566398

$$$$

  SciTegic01181116592D

 34 39  0  0  0  0            999 V2000
   16.7319  -13.8916    0.0000 C   0  0
   16.7307  -14.7190    0.0000 N   0  0
   17.4456  -15.1319    0.0000 C   0  0
   17.4438  -13.4789    0.0000 C   0  0
   18.1591  -13.8880    0.0000 N   0  0
   18.1594  -14.7144    0.0000 C   0  0
   18.9455  -14.9696    0.0000 N   0  0
   19.4311  -14.3008    0.0000 C   0  0
   18.9451  -13.6324    0.0000 C   0  0
   19.1964  -12.8515    0.0000 C   0  0
   19.9809  -12.5962    0.0000 C   0  0
   19.9806  -11.7712    0.0000 N   0  0
   19.1959  -11.5166    0.0000 N   0  0
   18.7113  -12.1842    0.0000 C   0  0
   17.4478  -15.9569    0.0000 N   0  0
   16.7343  -16.3714    0.0000 C   0  0
   16.0164  -15.9582    0.0000 S   0  0
   15.4037  -16.5108    0.0000 N   0  0
   15.7399  -17.2642    0.0000 C   0  0
   16.5603  -17.1772    0.0000 C   0  0
   15.3281  -17.9791    0.0000 C   0  0
   16.0173  -13.4793    0.0000 C   0  0
   14.5031  -17.9798    0.0000 N   0  0
   14.0905  -17.2651    0.0000 C   0  0
   13.2691  -17.2639    0.0000 C   0  0
   12.8534  -17.9769    0.0000 O   0  0
   13.2653  -18.6928    0.0000 C   0  0
   14.0930  -18.6957    0.0000 C   0  0
   15.7413  -18.6932    0.0000 C   0  0
   15.3276  -19.4065    0.0000 C   0  0
   15.7400  -20.1201    0.0000 C   0  0
   16.5659  -20.1198    0.0000 C   0  0
   16.9776  -19.3999    0.0000 C   0  0
   16.5628  -18.6892    0.0000 N   0  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 21 23  1  0
 23 24  1  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  1  0
 21 29  1  0
 14 10  2  0
 29 30  2  0
  9 10  1  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
  3 15  1  0
 32 33  1  0
  5  4  1  0
 33 34  2  0
 34 29  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  CDK    12/20/10,14:45

 38 42  0  0  0  0  0  0  0  0999 V2000
    9.2583  -22.0208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9583  -20.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000  -21.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0333  -20.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2083  -20.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2875  -20.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3833  -22.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6250  -21.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1542  -20.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000  -23.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1125  -22.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1125  -22.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708  -21.6083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5875  -19.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7958  -19.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708  -22.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458  -22.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5417  -21.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3958  -21.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2083  -22.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5625  -18.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6875  -22.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4000  -23.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3333  -18.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9750  -17.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9708  -19.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0917  -20.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6833  -22.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7375  -18.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3958  -19.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6500  -20.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5417  -20.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8292  -22.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3250  -17.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000  -17.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167  -21.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8292  -20.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125  -20.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0 
  3 11  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  2  2  0  0  0  0 
  6  8  1  0  0  0  0 
  7  3  1  0  0  0  0 
  8  2  1  0  0  0  0 
  9  3  2  0  0  0  0 
 10 12  1  0  0  0  0 
 11 19  2  0  0  0  0 
 12 11  1  0  0  0  0 
 13  1  1  0  0  0  0 
 14  4  1  0  0  0  0 
 15  5  1  0  0  0  0 
 16  1  2  0  0  0  0 
 17  1  2  0  0  0  0 
 18  1  1  0  0  0  0 
 19 22  1  0  0  0  0 
 20  7  2  0  0  0  0 
 21 26  1  0  0  0  0 
 22 13  1  0  0  0  0 
 23 28  1  0  0  0  0 
 24 14  2  0  0  0  0 
 25 21  2  0  0  0  0 
 26 15  1  0  0  0  0 
 27  6  1  0  0  0  0 
 28 22  2  0  0  0  0 
 29 21  1  0  0  0  0 
 30 14  1  0  0  0  0 
 31 27  1  0  0  0  0 
 32 18  2  0  0  0  0 
 33 18  1  0  0  0  0 
 34 29  1  0  0  0  0 
 35 34  1  0  0  0  0 
 36 33  2  0  0  0  0 
 37 32  1  0  0  0  0 
 38 36  1  0  0  0  0 
 38 37  2  0  0  0  0 
 12 23  2  0  0  0  0 
  7 10  1  0  0  0  0 
  6  4  2  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.07572071393812

><pIC50 value against TTDC00139>
6.66958622665081

$$$$

  SciTegic01161211252D

 36 40  0  0  0  0            999 V2000
   16.3303  -18.2116    0.0000 N   0  0
   17.0395  -17.7965    0.0000 C   0  0
   17.7589  -18.2039    0.0000 O   0  0
   17.0382  -16.9710    0.0000 N   0  0
   17.7519  -16.5545    0.0000 C   0  0
   17.7461  -15.7305    0.0000 C   0  0
   18.4598  -15.3138    0.0000 C   0  0
   19.1746  -15.7228    0.0000 C   0  0
   19.1804  -16.5468    0.0000 C   0  0
   18.4668  -16.9634    0.0000 C   0  0
   15.6154  -17.8027    0.0000 C   0  0
   14.9018  -18.2192    0.0000 C   0  0
   14.1869  -17.8104    0.0000 C   0  0
   14.1811  -16.9864    0.0000 C   0  0
   14.8948  -16.5697    0.0000 C   0  0
   15.6096  -16.9787    0.0000 C   0  0
   12.4046  -15.7625    0.0000 N   0  0
   13.2275  -15.7874    0.0000 N   0  0
   13.4662  -16.5774    0.0000 C   0  0
   12.7862  -17.0459    0.0000 C   0  0
   12.1274  -16.5452    0.0000 C   0  0
   11.9382  -15.0858    0.0000 C   0  0
   12.2925  -14.3386    0.0000 C   0  0
   12.0179  -19.0877    0.0000 C   0  0
   12.0365  -18.2629    0.0000 C   0  0
   12.7614  -17.8688    0.0000 C   0  0
   13.4677  -18.2994    0.0000 C   0  0
   13.4451  -19.1264    0.0000 C   0  0
   12.7202  -19.5205    0.0000 N   0  0
   11.2258  -19.3232    0.0000 N   0  0
   11.2602  -17.9876    0.0000 C   0  0
   10.7572  -18.6422    0.0000 C   0  0
    9.9325  -18.6237    0.0000 C   0  0
    9.5037  -19.3237    0.0000 N   0  0
    9.8567  -20.0687    0.0000 C   0  0
    8.6789  -19.3053    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  4  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 17 21  1  0
 22 23  1  0
 17 22  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24 29  2  0
 31 32  2  0
 30 32  1  0
 24 30  1  0
 25 31  1  0
 34 35  1  0
 34 36  1  0
 33 34  1  0
 32 33  1  0
 20 26  1  0
 14 19  1  0
  1 11  1  0
M  END

><pIC50 value against TTDC00006>
5.76929568638743

><pIC50 value against TTDC00139>
7.23657200643706

$$$$

  SciTegic01161211243D

 30 33  0  0  0  0            999 V2000
    8.9704  -10.2395    0.0000 C   0  0
    8.9713  -11.0669    0.0000 C   0  0
    9.6873  -11.4779    0.0000 N   0  0
   10.4026  -11.0626    0.0000 C   0  0
   10.3976  -10.2321    0.0000 N   0  0
    9.6811   -9.8249    0.0000 C   0  0
   11.1188  -11.4722    0.0000 S   0  0
    9.6764   -8.9999    0.0000 N   0  0
   10.3886   -8.5834    0.0000 C   0  0
   11.1451   -8.9164    0.0000 C   0  0
   11.6937   -8.3001    0.0000 C   0  0
   11.2772   -7.5879    0.0000 N   0  0
   10.4713   -7.7641    0.0000 N   0  0
   11.1224  -12.2971    0.0000 C   0  0
   10.4080  -12.7116    0.0000 C   0  0
   10.4111  -13.5358    0.0000 C   0  0
   11.1279  -13.9461    0.0000 C   0  0
   11.8430  -13.5262    0.0000 C   0  0
   11.8363  -12.7034    0.0000 C   0  0
   11.1325  -14.7711    0.0000 N   0  0
   11.8492  -15.1797    0.0000 C   0  0
   11.8539  -16.0046    0.0000 C   0  0
   12.5614  -14.7632    0.0000 O   0  0
   12.5147   -8.3818    0.0000 C   0  0
    8.2577  -11.4807    0.0000 C   0  0
    7.5457  -11.0697    0.0000 C   0  0
    6.8324  -11.4828    0.0000 C   0  0
    6.8335  -12.3087    0.0000 C   0  0
    7.5538  -12.7197    0.0000 C   0  0
    8.2641  -12.3041    0.0000 C   0  0
  4  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  9 10  1  0
 17 20  1  0
  4  5  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
  5  6  2  0
 21 23  2  0
  6  1  1  0
 11 24  1  0
 10 11  2  0
  2 25  1  0
 11 12  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
 13  9  2  0
 27 28  2  0
  1  2  2  0
 28 29  1  0
  7 14  1  0
 29 30  2  0
 30 25  1  0
M  END

><pIC50 value against TTDC00006>
8.61978875828839

><pIC50 value against TTDC00139>
7.08092190762393

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDC00006>
8.09691001300806

><pIC50 value against TTDC00139>
8.03621217265444

$$$$

  SciTegic01161211252D

 27 29  0  0  0  0            999 V2000
   11.7362   -5.2157    0.0000 C   0  0
   11.7349   -6.0433    0.0000 C   0  0
   12.4479   -6.4563    0.0000 N   0  0
   13.1672   -6.0428    0.0000 C   0  0
   13.1641   -5.2117    0.0000 N   0  0
   12.4459   -4.8030    0.0000 C   0  0
   13.8821   -6.4546    0.0000 N   0  0
   14.5962   -6.0415    0.0000 C   0  0
   15.3086   -6.4582    0.0000 C   0  0
   16.0222   -6.0459    0.0000 C   0  0
   16.0219   -5.2200    0.0000 C   0  0
   15.3020   -4.8083    0.0000 C   0  0
   14.5913   -5.2231    0.0000 C   0  0
   12.4421   -3.9780    0.0000 C   0  0
   13.1087   -3.4893    0.0000 S   0  0
   12.8502   -2.7055    0.0000 C   0  0
   12.0250   -2.7097    0.0000 N   0  0
   11.7738   -3.4955    0.0000 C   0  0
   11.0549   -3.9003    0.0000 C   0  0
   13.2596   -1.9893    0.0000 N   0  0
   16.7354   -4.8058    0.0000 O   0  0
   17.4509   -5.2168    0.0000 C   0  0
   15.2984   -3.9833    0.0000 O   0  0
   16.0110   -3.5676    0.0000 C   0  0
   16.7369   -6.4580    0.0000 O   0  0
   16.7372   -7.2830    0.0000 C   0  0
   14.0846   -1.9857    0.0000 C   0  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 12 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 10 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  2  0
 20 27  1  0
M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
8.52287874528034

$$$$

  Mrv0541 04051115152D          

 23 25  0  0  0  0            999 V2000
    0.5126    2.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    1.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695    0.7560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436    1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282    1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    1.0531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    0.2685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956    2.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    0.4589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527   -1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -2.7690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -3.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
M  END

><pIC50 value against TTDC00006>
8.16115090926274

><pIC50 value against TTDC00139>
7.82390874094432

$$$$

  SciTegic01161211212D

 30 34  0  0  0  0            999 V2000
   -1.3151  -11.9936    0.0000 C   0  0
   -1.3362  -12.8211    0.0000 C   0  0
   -0.6317  -13.2487    0.0000 C   0  0
    0.0944  -12.8548    0.0000 C   0  0
    0.1110  -12.0237    0.0000 C   0  0
   -0.5942  -11.6003    0.0000 C   0  0
    0.8331  -11.6245    0.0000 C   0  0
    1.5056  -12.1079    0.0000 C   0  0
    2.1723  -11.6218    0.0000 C   0  0
    1.9160  -10.8374    0.0000 N   0  0
    1.0910  -10.8390    0.0000 N   0  0
    1.5089  -12.9329    0.0000 C   0  0
    0.7953  -13.3445    0.0000 C   0  0
    0.7982  -14.1688    0.0000 C   0  0
    1.5149  -14.5794    0.0000 N   0  0
    2.2238  -13.3367    0.0000 C   0  0
    2.2325  -14.1563    0.0000 C   0  0
    3.0146  -14.4012    0.0000 N   0  0
    3.4893  -13.7331    0.0000 C   0  0
    3.0005  -13.0753    0.0000 C   0  0
   -2.0603  -13.2164    0.0000 N   0  0
   -2.0799  -14.0413    0.0000 C   0  0
   -2.8040  -14.4368    0.0000 N   0  0
   -1.3754  -14.4707    0.0000 O   0  0
   -3.5085  -14.0074    0.0000 C   0  0
   -3.4878  -13.1817    0.0000 C   0  0
   -4.9147  -13.1443    0.0000 C   0  0
   -4.9363  -13.9701    0.0000 C   0  0
   -4.1882  -12.7525    0.0000 C   0  0
   -4.2314  -14.4039    0.0000 C   0  0
  5  7  1  0
 14 15  2  0
 15 17  1  0
 16 12  1  0
 16 17  2  0
  7  8  1  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
  8  9  2  0
  2 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 22 24  2  0
  5  6  2  0
 23 25  1  0
 25 26  2  0
  8 12  1  0
 27 28  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
 25 30  1  0
 26 29  1  0
 29 27  2  0
 28 30  2  0
M  END

><pIC50 value against TTDC00006>
5.41476493663423

><pIC50 value against TTDC00139>
7.49485002168009

$$$$

  SciTegic01161211252D

 38 42  0  0  0  0            999 V2000
   12.8883   -1.8844    0.0000 C   0  0
   12.8863   -1.0570    0.0000 C   0  0
   13.6037   -0.6462    0.0000 C   0  0
   14.3184   -1.0534    0.0000 C   0  0
   14.3158   -1.8808    0.0000 C   0  0
   13.6031   -2.2964    0.0000 N   0  0
   12.1023   -2.1388    0.0000 N   0  0
   12.1037   -0.8064    0.0000 C   0  0
   11.6195   -1.4739    0.0000 C   0  0
   10.7921   -1.4760    0.0000 C   0  0
   10.3802   -2.1906    0.0000 C   0  0
    9.5575   -2.1928    0.0000 C   0  0
    9.1420   -1.4754    0.0000 C   0  0
    9.5539   -0.7607    0.0000 C   0  0
   10.3767   -0.7586    0.0000 C   0  0
    9.1408   -2.9075    0.0000 C   0  0
    8.3182   -2.9096    0.0000 N   0  0
    7.8668   -3.5999    0.0000 C   0  0
    7.9439   -2.1710    0.0000 C   0  0
   13.1846    1.4527    0.0000 N   0  0
   14.0121    1.4500    0.0000 N   0  0
   14.2666    0.6688    0.0000 C   0  0
   13.6015    0.1813    0.0000 C   0  0
   12.9294    0.6654    0.0000 C   0  0
   12.7018    2.1176    0.0000 C   0  0
   13.0339    2.8710    0.0000 C   0  0
   14.9803    0.2527    0.0000 C   0  0
   15.6977    0.6598    0.0000 C   0  0
   16.4077    0.2443    0.0000 C   0  0
   16.4049   -0.5831    0.0000 C   0  0
   15.6874   -0.9903    0.0000 C   0  0
   14.9774   -0.5748    0.0000 C   0  0
   17.1194   -0.9987    0.0000 N   0  0
   17.8322   -0.5916    0.0000 C   0  0
   18.5467   -1.0071    0.0000 O   0  0
   17.8397    0.2358    0.0000 N   0  0
   18.5572    0.6430    0.0000 C   0  0
   18.5601    1.4704    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  2  0
  7  9  1  0
  1  7  1  0
  2  8  1  0
 10 11  1  0
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 13 14  2  0
 14 15  1  0
 10 15  2  0
 17 18  1  0
 17 19  1  0
 16 17  1  0
 12 16  1  0
  9 10  1  0
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 21 22  2  0
 22 23  1  0
 23 24  2  0
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 27 28  1  0
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 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 34 35  2  0
 34 36  1  0
 37 38  1  0
 36 37  1  0
 33 34  1  0
 30 33  1  0
 22 27  1  0
  3 23  1  0
M  END

><pIC50 value against TTDC00006>
6.89279003035213

><pIC50 value against TTDC00139>
8.52287874528034

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   15.3361   -8.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3349   -9.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0497   -9.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0479   -7.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7633   -8.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7641   -9.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4794   -9.4883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1944   -9.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1896   -8.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4737   -7.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6201   -9.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9060   -9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6215   -7.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6213   -7.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4694   -7.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1816   -6.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8937   -7.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6055   -6.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6015   -5.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8799   -5.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1710   -5.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3118   -5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0677   -5.6802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3926   -4.5287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1984   -4.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6150   -5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4395   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8484   -4.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4267   -3.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6036   -3.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1912   -9.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4770   -9.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7622   -9.4912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0539   -9.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3412   -9.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3363  -10.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0503  -10.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7692  -10.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6199  -10.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4520   -5.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 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 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 21 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.46852108295774

><pIC50 value against TTDC00139>
6.35654732351381

$$$$

  CDK    9/16/09,9:48

 23 26  0  0  0  0  0  0  0  0999 V2000
   11.1685    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2219   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8933    1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9214    0.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7186    0.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1831    0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6729    1.4215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4914    0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4675    1.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6748    1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2087    0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7135   -0.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3846    0.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0601    2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8757    1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0071    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2878    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2598    1.2489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4675    1.4768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9709   -0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4815   -0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6804   -0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  8  1  0  0  0  0 
  3  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  4  5  1  0  0  0  0 
 10 14  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  3  1  0  0  0  0 
  8  9  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1  9  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  2  0  0  0  0 
 18 21  1  0  0  0  0 
  8  2  2  0  0  0  0 
 12 22  1  0  0  0  0 
  2  4  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.16115090926274

><pIC50 value against TTDC00139>
6.88605664769316

$$$$

  SciTegic01161211243D

 25 28  0  0  0  0            999 V2000
   -5.6389  -13.2639    0.0000 C   0  0
   -5.6403  -14.0915    0.0000 C   0  0
   -4.9272  -14.5043    0.0000 C   0  0
   -4.9292  -12.8511    0.0000 C   0  0
   -4.2112  -13.2599    0.0000 C   0  0
   -4.2101  -14.0872    0.0000 C   0  0
   -3.4942  -14.4983    0.0000 N   0  0
   -2.7788  -14.0829    0.0000 C   0  0
   -2.7838  -13.2524    0.0000 N   0  0
   -3.5004  -12.8452    0.0000 C   0  0
   -2.0626  -14.4924    0.0000 S   0  0
   -1.3499  -14.0769    0.0000 C   0  0
   -0.6366  -14.4902    0.0000 C   0  0
    0.0757  -14.0754    0.0000 C   0  0
    0.0726  -13.2496    0.0000 C   0  0
   -0.6485  -12.8403    0.0000 C   0  0
   -1.3578  -13.2575    0.0000 C   0  0
   -3.5050  -12.0202    0.0000 N   0  0
   -2.7928  -11.6037    0.0000 C   0  0
   -2.0363  -11.9366    0.0000 C   0  0
   -1.4877  -11.3204    0.0000 C   0  0
   -1.9043  -10.6083    0.0000 N   0  0
   -2.7101  -10.7845    0.0000 N   0  0
   -0.6668  -11.4021    0.0000 C   0  0
    0.7917  -14.4852    0.0000 Cl  0  0
 11 12  1  0
  5  6  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  1  2  2  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
 17 12  1  0
  5  4  2  0
 10 18  1  0
  8  9  1  0
 18 19  1  0
 19 20  1  0
  4  1  1  0
  9 10  2  0
 10  5  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
  8 11  1  0
 21 24  1  0
  2  3  1  0
 14 25  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
6.73282827159699

$$$$

  SciTegic01181116592D

 29 33  0  0  0  0            999 V2000
   12.8986   -6.6125    0.0000 C   0  0
   12.8974   -7.4398    0.0000 N   0  0
   13.6122   -7.8527    0.0000 C   0  0
   13.6104   -6.1997    0.0000 C   0  0
   14.3258   -6.6088    0.0000 N   0  0
   14.3261   -7.4353    0.0000 C   0  0
   15.1122   -7.6904    0.0000 N   0  0
   15.5978   -7.0216    0.0000 C   0  0
   15.1117   -6.3533    0.0000 C   0  0
   15.3631   -5.5723    0.0000 C   0  0
   16.1476   -5.3171    0.0000 C   0  0
   16.1473   -4.4921    0.0000 N   0  0
   15.3625   -4.2374    0.0000 N   0  0
   14.8780   -4.9050    0.0000 C   0  0
   13.6144   -8.6777    0.0000 N   0  0
   12.9010   -9.0922    0.0000 C   0  0
   12.1830   -8.6791    0.0000 S   0  0
   11.5704   -9.2316    0.0000 N   0  0
   11.9066   -9.9850    0.0000 C   0  0
   12.7270   -9.8980    0.0000 C   0  0
   11.4948  -10.6999    0.0000 C   0  0
   12.1840   -6.2001    0.0000 C   0  0
   10.6698  -10.7007    0.0000 N   0  0
   10.2572   -9.9859    0.0000 C   0  0
    9.4358   -9.9847    0.0000 C   0  0
    9.0201  -10.6977    0.0000 N   0  0
    9.4320  -11.4137    0.0000 C   0  0
   10.2596  -11.4166    0.0000 C   0  0
    8.1951  -10.6954    0.0000 C   0  0
 14 10  2  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 21 23  1  0
 23 24  1  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  1  0
 26 29  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic01161211233D

 25 29  0  0  0  0            999 V2000
   -1.8142    0.5513    0.0000 C   0  0
   -1.8153   -0.2780    0.0000 C   0  0
   -1.0988   -0.6919    0.0000 C   0  0
   -0.3806   -0.2776    0.0000 C   0  0
   -0.3834    0.5550    0.0000 C   0  0
   -1.1006    0.9651    0.0000 C   0  0
    0.3312    0.9713    0.0000 C   0  0
    1.0917    0.6383    0.0000 N   0  0
    0.4184    1.7947    0.0000 S   0  0
    1.2266    1.9698    0.0000 C   0  0
    1.6404    1.2563    0.0000 C   0  0
    2.4606    1.2580    0.0000 C   0  0
    2.8732    1.9714    0.0000 C   0  0
    2.4594    2.6848    0.0000 C   0  0
    1.6330    2.6848    0.0000 C   0  0
   -2.5318   -0.6910    0.0000 N   0  0
   -3.2478   -0.2769    0.0000 C   0  0
   -3.2467    0.5500    0.0000 N   0  0
   -3.9617    0.9640    0.0000 C   0  0
   -4.6793    0.5510    0.0000 N   0  0
   -3.9616   -0.6905    0.0000 C   0  0
   -4.6767   -0.2811    0.0000 C   0  0
   -5.2870   -0.8346    0.0000 C   0  0
   -4.9492   -1.5862    0.0000 C   0  0
   -4.1301   -1.4970    0.0000 S   0  0
  6  1  1  0
  1  2  2  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
 21 22  2  0
  9  7  1  0
 10 11  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
M  END

><pIC50 value against TTDC00006>
5.55284196865778

><pIC50 value against TTDC00139>
6.14266750356873

$$$$

  SciTegic01161211252D

 30 34  0  0  0  0            999 V2000
   16.0569  -11.1500    0.0000 C   0  0
   16.0557  -11.9773    0.0000 C   0  0
   16.7706  -12.3902    0.0000 C   0  0
   16.7688  -10.7372    0.0000 C   0  0
   17.4841  -11.1463    0.0000 C   0  0
   17.4844  -11.9774    0.0000 C   0  0
   18.2749  -12.2340    0.0000 N   0  0
   18.7632  -11.5615    0.0000 N   0  0
   18.2744  -10.8893    0.0000 C   0  0
   18.6940  -10.1801    0.0000 C   0  0
   19.5190  -10.1888    0.0000 C   0  0
   19.9391   -9.4788    0.0000 C   0  0
   20.7613   -9.4919    0.0000 C   0  0
   21.1813   -8.7827    0.0000 C   0  0
   20.7763   -8.0629    0.0000 C   0  0
   19.9471   -8.0567    0.0000 C   0  0
   19.5308   -8.7665    0.0000 C   0  0
   15.3423  -10.7376    0.0000 N   0  0
   14.6280  -11.1503    0.0000 C   0  0
   13.9134  -10.7380    0.0000 C   0  0
   13.9169   -9.9124    0.0000 C   0  0
   13.2031   -9.5001    0.0000 C   0  0
   12.4878   -9.9128    0.0000 C   0  0
   12.4906  -10.7421    0.0000 C   0  0
   13.2049  -11.1506    0.0000 N   0  0
   15.3410  -12.3893    0.0000 N   0  0
   14.5903  -12.0564    0.0000 C   0  0
   14.0377  -12.6691    0.0000 C   0  0
   14.4497  -13.3840    0.0000 C   0  0
   15.2568  -13.2129    0.0000 C   0  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
  1 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
  9 10  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 10 11  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 11 12  1  0
  2 26  1  0
 26 27  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
M  END

><pIC50 value against TTDC00006>
6.20760831050175

><pIC50 value against TTDC00139>
6.88605664769316

$$$$

  SciTegic01161211252D

 23 26  0  0  0  0            999 V2000
    5.1530  -16.8719    0.0000 C   0  0
    5.1519  -17.6993    0.0000 C   0  0
    5.8668  -18.1122    0.0000 C   0  0
    5.8650  -16.4591    0.0000 C   0  0
    6.5804  -16.8683    0.0000 C   0  0
    6.5806  -17.6993    0.0000 C   0  0
    7.3712  -17.9560    0.0000 N   0  0
    7.8595  -17.2834    0.0000 N   0  0
    7.3708  -16.6113    0.0000 C   0  0
    7.7904  -15.9019    0.0000 C   0  0
    8.6154  -15.9107    0.0000 C   0  0
    9.0355  -15.2006    0.0000 C   0  0
    9.8577  -15.2137    0.0000 C   0  0
   10.2778  -14.5044    0.0000 C   0  0
    9.8728  -13.7846    0.0000 C   0  0
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    8.6273  -14.4883    0.0000 C   0  0
    4.4371  -18.1113    0.0000 N   0  0
    3.6863  -17.7784    0.0000 C   0  0
    3.1338  -18.3911    0.0000 C   0  0
    3.5457  -19.1060    0.0000 C   0  0
    4.3529  -18.9350    0.0000 C   0  0
    4.4385  -16.4596    0.0000 N   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
  2 18  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  9 10  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  5  6  1  0
  1 23  1  0
M  END

><pIC50 value against TTDC00006>
6.69897000433602

><pIC50 value against TTDC00139>
7.09151498112135

$$$$

  SciTegic01181116592D

 31 35  0  0  0  0            999 V2000
    5.1417   -2.7375    0.0000 C   0  0
    6.5486    1.3459    0.0000 C   0  0
    6.5474    0.5185    0.0000 N   0  0
    7.2622    0.1056    0.0000 C   0  0
    7.2604    1.7586    0.0000 C   0  0
    7.9758    1.3495    0.0000 N   0  0
    7.9761    0.5231    0.0000 C   0  0
    8.7622    0.2679    0.0000 N   0  0
    9.2478    0.9367    0.0000 C   0  0
    8.7617    1.6051    0.0000 C   0  0
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    9.7976    2.6413    0.0000 C   0  0
    9.7973    3.4663    0.0000 N   0  0
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    8.5280    3.0533    0.0000 C   0  0
    7.2644   -0.7194    0.0000 N   0  0
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    5.5566   -2.0267    0.0000 C   0  0
    6.3770   -1.9397    0.0000 C   0  0
    5.8340    1.7582    0.0000 C   0  0
    4.3198   -2.7423    0.0000 N   0  0
    3.9072   -2.0276    0.0000 C   0  0
    3.0858   -2.0264    0.0000 C   0  0  1  0  0  0
    2.6701   -2.7394    0.0000 O   0  0
    3.0820   -3.4553    0.0000 C   0  0  1  0  0  0
    3.9096   -3.4582    0.0000 C   0  0
    2.6753   -1.3107    0.0000 C   0  0
    2.6677   -4.1688    0.0000 C   0  0
    5.5545   -3.4518    0.0000 C   0  0
 10 11  1  0
  2  3  1  0
  4 16  1  0
  6  5  1  0
 16 17  1  0
 17 18  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  2  0
 20  1  1  0
 11 12  1  0
  2 22  1  0
  5  2  2  0
  1 23  1  0
 23 24  1  0
  6  7  1  0
  3  4  2  0
  4  7  1  0
 12 13  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
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 27 28  1  0
 13 14  1  0
 25 29  1  1
 14 15  1  0
 27 30  1  1
 15 11  2  0
  1 31  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  CDK    12/20/10,14:45

 36 40  0  0  0  0  0  0  0  0999 V2000
   -3.1000  -15.0417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042  -13.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417  -14.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792  -13.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542  -13.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333  -13.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292  -15.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667  -14.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958  -13.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417  -16.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417  -15.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417  -15.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833  -14.6292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292  -12.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417  -12.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875  -15.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125  -15.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125  -14.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583  -14.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042  -11.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542  -15.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708  -15.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583  -16.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750  -11.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167  -10.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167  -12.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375  -14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6208  -11.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.92081875395237

><pIC50 value against TTDC00139>
6.80687540164554

$$$$

  Mrv0541 04051115152D          

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M  END

><pIC50 value against TTDC00006>
7.79588001734407

><pIC50 value against TTDC00139>
7.2518119729938

$$$$

          11280715502D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    8.3343   -0.8369    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5794   -1.1687    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0006   -1.3151    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4228   -0.0145    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1735    0.3256    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2621    1.1438    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0127    1.4797    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6790    0.9974    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5946    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.1013    2.2980    0.0000 F   0  0  0  0  0  0           0  0  0
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M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
9

$$$$

  CDK    9/16/09,9:56

 31 35  0  0  0  0  0  0  0  0999 V2000
   20.3164  -21.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0328  -21.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0300  -20.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 15  1  0  0  0  0 
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 16 17  2  0  0  0  0 
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 18 19  1  0  0  0  0 
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 10 11  1  0  0  0  0 
  4  6  1  0  0  0  0 
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 16 25  1  0  0  0  0 
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 11 12  2  0  0  0  0 
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 14 10  2  0  0  0  0 
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 26 31  1  0  0  0  0 
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 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.58502665202918

><pIC50 value against TTDC00139>
8

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
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    1.6730  -18.3602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8966  -19.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107  -19.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
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 29 30  1  0  0  0  0 
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 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
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 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
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 31 36  1  0  0  0  0 
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 26 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.61978875828839

><pIC50 value against TTDC00139>
7.20760831050175

$$$$

  SciTegic12111210002D

 33 37  0  0  0  0            999 V2000
    1.4833    1.2458    0.0000 N   0  0
    0.7667    0.8333    0.0000 C   0  0
    2.1958    0.8333    0.0000 C   0  0
    0.7667    0.0083    0.0000 N   0  0
    1.4833   -0.4042    0.0000 C   0  0
    2.1958   -1.6417    0.0000 C   0  0
    2.4083   -2.4375    0.0000 N   0  0
    2.9125    1.2458    0.0000 N   0  0
    2.8875   -1.1917    0.0000 C   0  0
    2.1958    0.0083    0.0000 C   0  0
   -3.5208    0.0083    0.0000 C   0  0
    3.2333   -2.4792    0.0000 N   0  0
   -4.2333   -0.4042    0.0000 C   0  0
    1.4833   -1.2292    0.0000 N   0  0
    3.5292   -1.7083    0.0000 C   0  0
   -4.6458   -1.1167    0.0000 C   0  0
   -5.0583   -0.4042    0.0000 C   0  0
   -2.8042   -0.4042    0.0000 N   0  0
    0.0542    1.2458    0.0000 S   0  0
    4.3417    2.0708    0.0000 N   0  0
   -3.5208    0.8333    0.0000 O   0  0
    2.9125    2.0708    0.0000 C   0  0
    3.6250    0.8333    0.0000 C   0  0
   -2.0917    0.0083    0.0000 C   0  0
    4.3417    1.2458    0.0000 C   0  0
    3.6250    2.4833    0.0000 C   0  0
   -0.6625    0.8333    0.0000 C   0  0
   -2.0917    0.8333    0.0000 C   0  0
   -1.3750   -0.4042    0.0000 C   0  0
   -0.6625    0.0083    0.0000 C   0  0
   -1.3750    1.2458    0.0000 C   0  0
    5.0542    2.4833    0.0000 C   0  0
    4.3250   -1.4958    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  2  0
  5  4  1  0
  6 14  1  0
  7  6  2  0
  8  3  1  0
  9  6  1  0
 10  3  1  0
 11 18  1  0
 12  7  1  0
 13 11  1  0
 14  5  1  0
 15  9  2  0
 16 13  1  0
 17 13  1  0
 18 24  1  0
 19  2  1  0
 20 26  1  0
 21 11  2  0
 22  8  1  0
 23  8  1  0
 24 28  2  0
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 29 30  2  0
 30 27  1  0
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 32 20  1  0
 33 15  1  0
 10  5  2  0
 20 25  1  0
 29 24  1  0
 15 12  1  0
 16 17  1  0
M  END

><pIC50 value against TTDC00006>
9.22184874961636

><pIC50 value against TTDC00139>
8.74472749489669

$$$$

  SciTegic07061118172D

 23 26  0  0  0  0            999 V2000
   11.7623   -4.2034    0.0000 C   0  0
   11.7612   -5.0314    0.0000 N   0  0
   12.4765   -5.4446    0.0000 C   0  0
   13.1935   -5.0310    0.0000 N   0  0
   13.1907   -4.1997    0.0000 C   0  0
   12.4747   -3.7903    0.0000 C   0  0
   13.9011   -3.7855    0.0000 C   0  0
   14.6180   -4.1974    0.0000 C   0  0
   14.6068   -2.5461    0.0000 C   0  0
   13.8967   -2.9632    0.0000 C   0  0
   15.3283   -2.9560    0.0000 C   0  0
   15.3267   -3.7804    0.0000 C   0  0
   16.1103   -4.0368    0.0000 N   0  0
   16.5963   -3.3706    0.0000 N   0  0
   16.1129   -2.7028    0.0000 C   0  0
   16.3696   -1.9181    0.0000 N   0  0
   12.4763   -6.2703    0.0000 N   0  0
   11.0472   -3.7907    0.0000 N   0  0
   11.0470   -2.9650    0.0000 C   0  0
   11.7142   -2.4798    0.0000 C   0  0
   11.4589   -1.6946    0.0000 C   0  0
   10.6332   -1.6948    0.0000 C   0  0
   10.3783   -2.4801    0.0000 C   0  0
 11 12  2  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  3  4  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 11  9  1  0
 18 19  1  0
 19 20  1  0
  4  5  1  0
  9 10  2  0
 10  7  1  0
  5  7  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
M  END

><pIC50 value against TTDC00006>
5.6

><pIC50 value against TTDC00139>
5.1

$$$$

  SciTegic07061118172D

 20 22  0  0  0  0            999 V2000
    8.3731    1.4938    0.0000 C   0  0
    8.3719    0.6653    0.0000 N   0  0
    9.0877    0.2519    0.0000 C   0  0
    9.8052    0.6658    0.0000 N   0  0
    9.8023    1.4974    0.0000 C   0  0
    9.0859    1.9072    0.0000 C   0  0
   10.5133    1.9119    0.0000 C   0  0
   11.2306    1.4998    0.0000 C   0  0
   11.2193    3.1522    0.0000 C   0  0
   10.5088    2.7347    0.0000 C   0  0
   11.9413    2.7420    0.0000 C   0  0
   11.9397    1.9170    0.0000 C   0  0
   12.7238    1.6606    0.0000 N   0  0
   13.2100    2.3270    0.0000 N   0  0
   12.7264    2.9953    0.0000 C   0  0
   12.9832    3.7806    0.0000 N   0  0
    9.0875   -0.5743    0.0000 N   0  0
    7.6575    1.9067    0.0000 C   0  0
    7.6573    2.7329    0.0000 C   0  0
    6.9420    1.4935    0.0000 C   0  0
  9 10  2  0
 10  7  1  0
  5  7  1  0
 11 12  2  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  3  4  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 11  9  1  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
M  END

><pIC50 value against TTDC00006>
5.5

><pIC50 value against TTDC00139>
5.1

$$$$

  CDK    12/20/10,14:45

 39 44  0  0  0  0  0  0  0  0999 V2000
   -3.1333  -15.4583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708  -14.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083  -15.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458  -13.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000  -14.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958  -15.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333  -14.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625  -14.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208  -13.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083  -16.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750  -15.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750  -16.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167  -15.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958  -12.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458  -16.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208  -16.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8458  -15.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9417  -12.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2625  -13.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583  -15.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8458  -14.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250  -12.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250  -11.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625  -13.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2750  -15.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2750  -14.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0 
  3 11  1  0  0  0  0 
  4  9  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  3  1  0  0  0  0 
  7  2  1  0  0  0  0 
  8  3  2  0  0  0  0 
  9  2  2  0  0  0  0 
 10 12  1  0  0  0  0 
 11 19  2  0  0  0  0 
 12 22  2  0  0  0  0 
 13  1  1  0  0  0  0 
 14  4  1  0  0  0  0 
 15  1  2  0  0  0  0 
 16  1  2  0  0  0  0 
 17  1  1  0  0  0  0 
 18 27  1  0  0  0  0 
 19 21  1  0  0  0  0 
 20  6  2  0  0  0  0 
 21 13  1  0  0  0  0 
 22 26  1  0  0  0  0 
 23 14  2  0  0  0  0 
 24  5  1  0  0  0  0 
 25  9  1  0  0  0  0 
 26 21  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 25  1  0  0  0  0 
 29 14  1  0  0  0  0 
 30 18  1  0  0  0  0 
 31 18  1  0  0  0  0 
 32 24  1  0  0  0  0 
 33 17  1  0  0  0  0 
 34 17  2  0  0  0  0 
 35 31  1  0  0  0  0 
 36 30  1  0  0  0  0 
 37 34  1  0  0  0  0 
 38 33  2  0  0  0  0 
 39 38  1  0  0  0  0 
 39 37  2  0  0  0  0 
 12 11  1  0  0  0  0 
  6 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
 29 32  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
5.66354026615147

><pIC50 value against TTDC00139>
6.50863830616573

$$$$

  CDK    9/16/09,10:6

 41 44  0  0  0  0  0  0  0  0999 V2000
   14.7194    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7182   -0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4331   -0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4312    0.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1444    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1474   -0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8643   -0.9574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5786   -0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5716    0.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8542    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8476    1.5205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0048    0.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0046    1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0035   -0.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2893   -0.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5745   -0.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8604   -0.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1456   -0.9620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4349   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1502   -1.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5587    1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3480    1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8226    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3274    3.0339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5469    2.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6475    2.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0709    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8958    1.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6695    0.9579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3193    0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9126    0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3354   -0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1611   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5624    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1373    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9336   -1.1638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4381   -2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193   -0.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0060   -0.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0877    0.2545    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4427   -3.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 11 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 21  2  0  0  0  0 
  1 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 27 29  2  0  0  0  0 
  2 14  1  0  0  0  0 
 28 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  2  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 16 17  1  0  0  0  0 
 32 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 20 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19 38  1  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 31 40  1  0  0  0  0 
  4  1  1  0  0  0  0 
 37 41  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.06048074738138

><pIC50 value against TTDC00139>
9

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
    2.6223  -27.2247    0.0000 N   0  0
    3.3391  -26.8229    0.0000 C   0  0
    4.0506  -27.2437    0.0000 O   0  0
    3.3532  -25.9977    0.0000 N   0  0
    4.0699  -25.5959    0.0000 C   0  0
    4.0826  -24.7661    0.0000 C   0  0
    4.8052  -24.3675    0.0000 C   0  0
    5.5122  -24.7896    0.0000 C   0  0
    5.5026  -25.6135    0.0000 C   0  0
    4.7814  -26.0167    0.0000 C   0  0
    1.9108  -26.8040    0.0000 C   0  0
    1.1941  -27.2057    0.0000 C   0  0
    0.4826  -26.7850    0.0000 C   0  0
    0.4966  -25.9598    0.0000 C   0  0
    1.2119  -25.5535    0.0000 C   0  0
    1.9249  -25.9786    0.0000 C   0  0
   -1.2984  -24.7527    0.0000 N   0  0
   -0.4712  -24.7532    0.0000 N   0  0
   -0.2146  -25.5385    0.0000 C   0  0
   -0.8850  -26.0213    0.0000 C   0  0
   -1.5505  -25.5401    0.0000 C   0  0
   -1.5957  -28.0867    0.0000 C   0  0
   -1.5952  -27.2595    0.0000 C   0  0
   -0.8813  -26.8461    0.0000 C   0  0
   -0.1677  -27.2599    0.0000 C   0  0
   -0.1641  -28.0848    0.0000 C   0  0
   -0.8780  -28.4982    0.0000 N   0  0
   -2.3769  -28.3410    0.0000 N   0  0
   -2.3785  -27.0052    0.0000 C   0  0
   -2.8637  -27.6731    0.0000 C   0  0
   -3.6886  -27.6767    0.0000 C   0  0
   -4.1024  -28.3903    0.0000 N   0  0
   -4.9272  -28.3940    0.0000 C   0  0
   -5.3370  -29.1051    0.0000 C   0  0
   -6.1618  -29.1089    0.0000 O   0  0
   -1.7788  -24.0866    0.0000 C   0  0
   -1.4489  -23.3326    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  4  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 17 21  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 22 27  2  0
 29 30  2  0
 28 30  1  0
 22 28  1  0
 23 29  1  0
 33 34  1  0
 34 35  1  0
 32 33  1  0
 31 32  1  0
 30 31  1  0
 20 24  1  0
 36 37  1  0
 17 36  1  0
 14 19  1  0
  1 11  1  0
M  END

><pIC50 value against TTDC00006>
5.5499049241284

><pIC50 value against TTDC00139>
7.33724216831843

$$$$

  SciTegic07061118172D

 32 36  0  0  0  0            999 V2000
   24.2230  -18.4134    0.0000 C   0  0
   24.2218  -19.2417    0.0000 N   0  0
   24.9376  -19.6551    0.0000 C   0  0
   25.6548  -19.2412    0.0000 N   0  0
   25.6519  -18.4098    0.0000 C   0  0
   24.9358  -18.0002    0.0000 C   0  0
   26.3627  -17.9954    0.0000 C   0  0
   27.0798  -18.4074    0.0000 C   0  0
   27.0685  -16.7554    0.0000 C   0  0
   26.3583  -17.1728    0.0000 C   0  0
   27.7904  -17.1656    0.0000 C   0  0
   27.7888  -17.9903    0.0000 C   0  0
   28.5727  -18.2467    0.0000 N   0  0
   29.0588  -17.5804    0.0000 N   0  0
   28.5753  -16.9123    0.0000 C   0  0
   28.8321  -16.1273    0.0000 N   0  0
   24.9374  -20.4811    0.0000 N   0  0
   23.5076  -18.0006    0.0000 N   0  0
   23.5101  -17.1738    0.0000 C   0  0
   22.7988  -16.7611    0.0000 C   0  0
   22.0812  -17.1707    0.0000 C   0  0
   22.0794  -17.9977    0.0000 C   0  0  2  0  0  0
   22.7952  -18.4150    0.0000 C   0  0
   21.3628  -18.4084    0.0000 C   0  0
   20.6488  -17.9931    0.0000 N   0  0
   21.3601  -19.2343    0.0000 O   0  0
   19.9322  -18.4039    0.0000 C   0  0
   19.2191  -17.9905    0.0000 C   0  0
   18.5074  -18.4005    0.0000 C   0  0
   18.5021  -19.2273    0.0000 C   0  0
   19.2190  -19.6424    0.0000 C   0  0
   19.9322  -19.2300    0.0000 C   0  0
 15 11  1  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 18 19  1  0
 11  9  1  0
  4  5  1  0
  9 10  2  0
 10  7  1  0
  5  7  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 11 12  2  0
 22 24  1  6
  2  3  1  0
 24 25  1  0
  5  6  2  0
 24 26  2  0
  6  1  1  0
 25 27  1  0
  1  2  2  0
 27 28  2  0
  3  4  2  0
 28 29  1  0
 12 13  1  0
 29 30  2  0
 13 14  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 27  1  0
M  END

><pIC50 value against TTDC00006>
5.1

><pIC50 value against TTDC00139>
5.8

$$$$

  SciTegic11161115462D

 28 32  0  0  0  0            999 V2000
   29.6324  -10.4798    0.0000 C   0  0
   29.6313  -11.3070    0.0000 N   0  0
   30.3456  -11.7198    0.0000 C   0  0
   30.3440  -10.0671    0.0000 C   0  0
   31.0588  -10.4764    0.0000 N   0  0
   31.0589  -11.3025    0.0000 C   0  0
   31.8446  -11.5577    0.0000 N   0  0
   32.3301  -10.8893    0.0000 C   0  0
   31.8445  -10.2211    0.0000 C   0  0
   32.0969   -9.4378    0.0000 C   0  0
   32.8815   -9.1827    0.0000 C   0  0
   32.8814   -8.3577    0.0000 N   0  0
   32.0967   -8.1028    0.0000 N   0  0
   31.6120   -8.7704    0.0000 C   0  0
   30.3479  -12.5448    0.0000 N   0  0
   29.6345  -12.9592    0.0000 C   0  0
   28.8763  -12.6248    0.0000 S   0  0
   28.3260  -13.2394    0.0000 N   0  0
   28.7404  -13.9528    0.0000 C   0  0
   29.5468  -13.7790    0.0000 C   0  0
   28.4069  -14.7074    0.0000 C   0  0
   28.9178  -10.0675    0.0000 C   0  0
   28.9175   -9.2426    0.0000 O   0  0
   28.2035  -10.4803    0.0000 N   0  0
   27.4514  -10.1464    0.0000 C   0  0
   26.8996  -10.7598    0.0000 C   0  0
   27.3124  -11.4741    0.0000 C   0  0
   28.1193  -11.3021    0.0000 C   0  0
 13 14  1  0
 14 10  2  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
M  END

><pIC50 value against TTDC00006>
7.85387196432176

><pIC50 value against TTDC00139>
7.58502665202918

$$$$

  SciTegic01161211252D

 43 48  0  0  0  0            999 V2000
   -0.0095  -10.8750    0.0000 C   0  0
   -0.0016  -10.0483    0.0000 C   0  0
    0.7166   -9.6396    0.0000 C   0  0
    1.4268  -10.0575    0.0000 C   0  0
    1.4224  -10.8810    0.0000 C   0  0
    0.7042  -11.2899    0.0000 N   0  0
   -0.7925  -11.1230    0.0000 N   0  0
   -0.7836   -9.7858    0.0000 C   0  0
   -1.2739  -10.4510    0.0000 C   0  0
   -2.0975  -10.4465    0.0000 C   0  0
   -2.4719   -9.7084    0.0000 O   0  0
   -2.5560  -11.1356    0.0000 N   0  0
   -3.3756  -11.0873    0.0000 C   0  0
   -3.8306  -11.7733    0.0000 C   0  0
   -4.6569  -11.7246    0.0000 N   0  0
   -5.1087  -12.4141    0.0000 C   0  0
   -5.9318  -12.3689    0.0000 C   0  0
   -6.2995  -11.6312    0.0000 O   0  0
   -5.8477  -10.9417    0.0000 C   0  0
   -5.0281  -10.9900    0.0000 C   0  0
    0.3153   -7.5401    0.0000 N   0  0
    1.1420   -7.5480    0.0000 N   0  0
    1.3923   -8.3349    0.0000 C   0  0
    0.7210   -8.8159    0.0000 C   0  0
    0.0558   -8.3257    0.0000 C   0  0
    2.1088   -8.7355    0.0000 C   0  0
    2.8175   -8.3128    0.0000 C   0  0
    3.5404   -8.7151    0.0000 C   0  0
    3.5506   -9.5424    0.0000 C   0  0
    2.8420   -9.9649    0.0000 C   0  0
    2.1230   -9.5603    0.0000 C   0  0
    4.2712   -9.9405    0.0000 N   0  0
    4.9798   -9.5179    0.0000 C   0  0
    5.7012   -9.9266    0.0000 O   0  0
    4.9679   -8.6971    0.0000 N   0  0
    5.6766   -8.2745    0.0000 C   0  0
    5.6663   -7.4473    0.0000 C   0  0
    6.3750   -7.0247    0.0000 C   0  0
    7.0939   -7.4293    0.0000 C   0  0
    7.1058   -8.2500    0.0000 C   0  0
    6.3972   -8.6727    0.0000 C   0  0
   -0.1631   -6.8717    0.0000 C   0  0
    0.1786   -6.1200    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  2  0
  7  9  1  0
  1  7  1  0
  2  8  1  0
 10 11  2  0
 10 12  1  0
  9 10  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 20  1  0
 14 15  1  0
 12 13  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 21 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 33 34  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 36 41  2  0
 35 36  1  0
 33 35  1  0
 32 33  1  0
 29 32  1  0
 23 26  1  0
 42 43  1  0
 21 42  1  0
  3 24  1  0
M  END

><pIC50 value against TTDC00006>
6.70553377383841

><pIC50 value against TTDC00139>
8.30102999566398

$$$$

  SciTegic11161115462D

 30 34  0  0  0  0            999 V2000
   24.4765   -8.9038    0.0000 C   0  0
   24.4754   -9.7311    0.0000 N   0  0
   25.1898  -10.1439    0.0000 C   0  0
   25.1881   -8.4911    0.0000 C   0  0
   25.9029   -8.9005    0.0000 N   0  0
   25.9030   -9.7266    0.0000 C   0  0
   26.6887   -9.9817    0.0000 N   0  0
   27.1743   -9.3134    0.0000 C   0  0
   26.6886   -8.6451    0.0000 C   0  0
   26.9411   -7.8618    0.0000 C   0  0
   27.7256   -7.6067    0.0000 C   0  0
   27.7255   -6.7818    0.0000 N   0  0
   26.9408   -6.5269    0.0000 N   0  0
   26.4561   -7.1945    0.0000 C   0  0
   25.1920  -10.9690    0.0000 N   0  0
   24.4786  -11.3834    0.0000 C   0  0
   23.7204  -11.0489    0.0000 S   0  0
   23.1700  -11.6635    0.0000 N   0  0
   23.5845  -12.3769    0.0000 C   0  0
   24.3910  -12.2031    0.0000 C   0  0
   23.2511  -13.1316    0.0000 C   0  0
   22.4309  -13.2146    0.0000 C   0  0
   22.0971  -13.9651    0.0000 C   0  0
   22.5807  -14.6340    0.0000 N   0  0
   23.4021  -14.5474    0.0000 C   0  0
   23.7399  -13.7919    0.0000 C   0  0
   22.2443  -15.3874    0.0000 S   0  0
   21.4237  -15.4728    0.0000 C   0  0
   22.2402  -16.2122    0.0000 O   0  0
   23.0380  -15.5973    0.0000 O   0  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
 21 22  1  0
  4  1  2  0
  5  6  1  0
  2  3  2  0
  3  6  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 11 12  2  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13 14  1  0
 27 29  2  0
 14 10  2  0
 27 30  2  0
M  END

><pIC50 value against TTDC00006>
8.22184874961636

><pIC50 value against TTDC00139>
7.74472749489669

$$$$

  CDK    6/4/10,11:41

 41 46  0  0  0  0  0  0  0  0999 V2000
   12.4832   -7.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820   -8.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1986   -9.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1968   -7.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9140   -7.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9148   -8.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6320   -9.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3447   -8.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3400   -7.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6264   -7.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7653   -9.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0493   -8.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7667   -7.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6220   -6.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3320   -6.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0458   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7595   -6.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7556   -5.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0321   -5.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3215   -5.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4677   -5.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2252   -5.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5482   -4.2275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.3555   -4.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7750   -4.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6010   -4.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0086   -4.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5883   -3.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7636   -3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0557   -7.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3424   -7.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6314   -7.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9180   -7.5545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9143   -6.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2051   -6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917   -6.7361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4920   -7.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2058   -7.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7799   -6.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6053   -5.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5972   -4.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
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 30 31  1  0  0  0  0 
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 31 32  1  0  0  0  0 
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 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 19 20  2  0  0  0  0 
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 10  5  1  0  0  0  0 
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 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 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
 24 23  1  0  0  0  0 
 20 40  1  0  0  0  0 
 23 21  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
5.88605664769316

><pIC50 value against TTDC00139>
5.72124639904717

$$$$

  SciTegic01161211252D

 31 35  0  0  0  0            999 V2000
   -2.4473  -24.0458    0.0000 C   0  0
   -2.4484  -24.8732    0.0000 C   0  0
   -1.7336  -25.2860    0.0000 C   0  0
   -1.7354  -23.6330    0.0000 C   0  0
   -1.0200  -24.0422    0.0000 C   0  0
   -1.0198  -24.8732    0.0000 C   0  0
   -0.2293  -25.1298    0.0000 N   0  0
    0.2590  -24.4573    0.0000 N   0  0
   -0.2297  -23.7852    0.0000 C   0  0
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    1.0148  -23.0847    0.0000 C   0  0
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    1.4429  -20.9525    0.0000 C   0  0
    1.0267  -21.6624    0.0000 C   0  0
   -3.1618  -23.6335    0.0000 N   0  0
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   -3.1620  -22.8085    0.0000 C   0  0
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   -5.9003  -23.0856    0.0000 C   0  0
   -5.4876  -23.8000    0.0000 C   0  0
   -4.6807  -23.6282    0.0000 S   0  0
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   -4.4706  -25.5631    0.0000 C   0  0
   -4.0586  -26.2779    0.0000 C   0  0
   -3.2516  -26.1069    0.0000 C   0  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
  1 18  1  0
  8  9  2  0
  2 19  1  0
  9  5  1  0
 18 20  1  0
  4  1  1  0
 20 21  1  0
  9 10  1  0
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 21 23  1  0
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 11 12  1  0
  2  3  1  0
 24 25  1  0
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 26 27  1  0
 27 23  1  0
 19 28  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 19  1  0
M  END

><pIC50 value against TTDC00006>
7.04095860767891

><pIC50 value against TTDC00139>
6.95860731484177

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic01161211272D

 40 44  0  0  0  0            999 V2000
    5.7747   -4.8270    0.0000 N   0  0
    6.4867   -4.4077    0.0000 C   0  0
    7.2064   -4.8120    0.0000 O   0  0
    6.4825   -3.5810    0.0000 N   0  0
    7.1946   -3.1618    0.0000 C   0  0
    7.1869   -2.3381    0.0000 C   0  0
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    8.6229   -3.1499    0.0000 C   0  0
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    3.6301   -4.4313    0.0000 C   0  0
    3.6226   -3.6077    0.0000 C   0  0
    4.3346   -3.1885    0.0000 C   0  0
    5.0508   -3.5960    0.0000 C   0  0
    1.8289   -2.4102    0.0000 N   0  0
    2.6559   -2.4119    0.0000 N   0  0
    2.9070   -3.1998    0.0000 C   0  0
    2.2356   -3.6800    0.0000 C   0  0
    1.5699   -3.1924    0.0000 C   0  0
    1.5123   -5.7419    0.0000 C   0  0
    1.5140   -4.9151    0.0000 C   0  0
    2.2338   -4.5069    0.0000 C   0  0
    2.9444   -4.9200    0.0000 C   0  0
    2.9427   -5.7469    0.0000 C   0  0
    2.2267   -6.1579    0.0000 N   0  0
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   -0.6247   -6.7710    0.0000 C   0  0
   -1.0742   -7.4621    0.0000 C   0  0
   -1.8975   -7.4165    0.0000 S   0  0
   -2.8710   -7.4215    0.0000 O   0  0
   -1.8520   -6.5931    0.0000 O   0  0
   -2.3758   -8.2735    0.0000 C   0  0
    1.3460   -1.7426    0.0000 C   0  0
    1.6852   -0.9892    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  4  5  1  0
 11 12  1  0
 12 13  2  0
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 19 20  1  0
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 17 21  1  0
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 29 30  2  0
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 33 34  1  0
 35 36  2  0
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 31 32  1  0
 30 31  1  0
 20 24  1  0
 39 40  1  0
 17 39  1  0
 14 19  1  0
  1 11  1  0
M  END

><pIC50 value against TTDC00006>
6.23732143627256

><pIC50 value against TTDC00139>
7.61978875828839

$$$$

  SciTegic05061116452D

 35 38  0  0  0  0            999 V2000
   16.3486   -7.8125    0.0000 C   0  0
   16.3474   -8.6398    0.0000 N   0  0
   17.0622   -9.0527    0.0000 C   0  0
   17.0604   -7.3997    0.0000 C   0  0
   17.7758   -7.8088    0.0000 N   0  0
   17.7761   -8.6399    0.0000 C   0  0
   18.5665   -8.8965    0.0000 N   0  0
   19.0549   -8.2240    0.0000 C   0  0
   18.5660   -7.5521    0.0000 C   0  0
   15.6340   -7.4001    0.0000 C   0  0
   17.0624   -9.8777    0.0000 N   0  0
   16.3933  -10.3595    0.0000 C   0  0
   19.0474   -6.8833    0.0000 C   0  0
   19.8678   -6.8838    0.0000 C   0  0
   20.1193   -6.0981    0.0000 N   0  0
   19.4497   -5.6160    0.0000 N   0  0
   18.7845   -6.1039    0.0000 C   0  0
   15.6059  -10.1015    0.0000 C   0  0
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   14.2932  -10.7639    0.0000 C   0  0
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   13.0630  -12.3077    0.0000 C   0  0
   13.8880  -12.2991    0.0000 C   0  0
   12.3508  -12.7271    0.0000 F   0  0
   13.0743  -13.1292    0.0000 F   0  0
   21.7181   -8.7238    0.0000 C   0  0
   21.0037   -8.3113    0.0000 O   0  0
   22.4326   -8.3113    0.0000 O   0  0
   21.7181   -9.5488    0.0000 C   0  0
   22.4326   -9.9613    0.0000 F   0  0
   21.0037   -9.9613    0.0000 F   0  0
   21.7223  -10.3696    0.0000 F   0  0
 13 14  1  0
  3  6  1  0
  1  2  1  0
  5  4  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
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 22 23  1  0
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  2  3  2  0
 25 27  1  0
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 25 28  1  0
 29 32  1  0
 29 31  2  0
 29 30  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  CDK    12/20/10,14:45

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.1792   -1.0292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1667   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1083   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2417    0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4167    0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4958   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5917   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8333   -0.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3625   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1083   -2.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667   -1.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6042   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7958    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625   -0.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4167   -1.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5417    1.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0333   -2.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667   -2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1792    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3000   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9458    1.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6042    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8583    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
  4  5  1  0  0  0  0 
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 10 15  2  0  0  0  0 
 11 14  1  0  0  0  0 
 12  1  1  0  0  0  0 
 13  1  1  0  0  0  0 
 14 10  1  0  0  0  0 
 15 13  1  0  0  0  0 
 16  4  1  0  0  0  0 
 17  5  1  0  0  0  0 
 18  1  2  0  0  0  0 
 19  1  2  0  0  0  0 
 20 29  1  0  0  0  0 
 21  7  2  0  0  0  0 
 22 13  2  0  0  0  0 
 23 22  1  0  0  0  0 
 24 16  2  0  0  0  0 
 25 20  2  0  0  0  0 
 26 33  1  0  0  0  0 
 27 12  1  0  0  0  0 
 28 12  1  0  0  0  0 
 29 17  1  0  0  0  0 
 30  6  1  0  0  0  0 
 31 20  1  0  0  0  0 
 32 16  1  0  0  0  0 
 33 28  1  0  0  0  0 
 34 27  1  0  0  0  0 
 35 30  1  0  0  0  0 
 26 34  1  0  0  0  0 
 14 23  2  0  0  0  0 
  7 11  1  0  0  0  0 
  6  4  2  0  0  0  0 
 32 35  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.53760200210104

><pIC50 value against TTDC00139>
5.7281583934635

$$$$

  SciTegic01181116592D

 31 35  0  0  0  0            999 V2000
   -1.5556    1.9000    0.0000 C   0  0
   -1.5568    1.0727    0.0000 N   0  0
   -0.8419    0.6598    0.0000 C   0  0
   -0.8437    2.3128    0.0000 C   0  0
   -0.1284    1.9037    0.0000 N   0  0
   -0.1281    1.0772    0.0000 C   0  0
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    0.9089    2.9402    0.0000 C   0  0
    1.6934    3.1954    0.0000 C   0  0
    1.6931    4.0212    0.0000 N   0  0
    0.9084    4.2832    0.0000 N   0  0
    0.4238    3.6075    0.0000 C   0  0
   -0.8397   -0.1652    0.0000 N   0  0
   -1.5532   -0.5797    0.0000 C   0  0
   -2.2711   -0.1666    0.0000 S   0  0
   -2.8838   -0.7191    0.0000 N   0  0
   -2.5476   -1.4725    0.0000 C   0  0
   -1.7272   -1.3855    0.0000 C   0  0
   -2.9594   -2.1874    0.0000 C   0  0
   -2.2702    2.3124    0.0000 C   0  0
   -3.7844   -2.1882    0.0000 N   0  0
   -4.1970   -1.4734    0.0000 C   0  0
   -5.0184   -1.4722    0.0000 C   0  0
   -5.4341   -2.1852    0.0000 O   0  0
   -5.0222   -2.9012    0.0000 C   0  0
   -4.1945   -2.9041    0.0000 C   0  0
   -2.5462   -2.9015    0.0000 C   0  0
   -5.6125   -3.4833    0.0000 C   0  0
   -4.8125   -3.6958    0.0000 C   0  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 21 23  1  0
 23 24  1  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  1  0
 21 29  1  0
 14 10  2  0
 27 30  1  0
  9 10  1  0
 27 31  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  CDK    12/20/10,14:45

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.9333  -15.4917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6333  -14.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750  -15.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083  -13.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9625  -14.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583  -15.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000  -14.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8292  -14.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833  -13.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750  -16.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875  -15.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875  -16.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6458  -15.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2625  -12.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208  -16.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3458  -16.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167  -15.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0708  -15.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833  -15.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3625  -15.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0750  -16.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0083  -12.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7667  -14.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708  -12.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583  -16.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4125  -12.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0708  -13.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6458  -12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3250  -13.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375  -12.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042  -15.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167  -14.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000  -11.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9958  -12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042  -13.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917  -15.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875  -14.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0 
  3 11  1  0  0  0  0 
  4  9  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  3  1  0  0  0  0 
  7  2  1  0  0  0  0 
  8  3  2  0  0  0  0 
  9  2  2  0  0  0  0 
 10 12  1  0  0  0  0 
 11 18  2  0  0  0  0 
 12 11  1  0  0  0  0 
 13  1  1  0  0  0  0 
 14  4  1  0  0  0  0 
 15  1  2  0  0  0  0 
 16  1  2  0  0  0  0 
 17  1  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19  6  2  0  0  0  0 
 20 13  1  0  0  0  0 
 21 25  1  0  0  0  0 
 22 14  2  0  0  0  0 
 23  5  1  0  0  0  0 
 24  9  1  0  0  0  0 
 25 20  2  0  0  0  0 
 26 30  1  0  0  0  0 
 27 14  1  0  0  0  0 
 28 24  1  0  0  0  0 
 29 23  1  0  0  0  0 
 30 28  1  0  0  0  0 
 31 17  1  0  0  0  0 
 32 17  2  0  0  0  0 
 33 26  1  0  0  0  0 
 34 26  1  0  0  0  0 
 35 32  1  0  0  0  0 
 36 31  2  0  0  0  0 
 37 36  1  0  0  0  0 
 37 35  2  0  0  0  0 
 12 21  2  0  0  0  0 
  6 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
 27 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
5.65955588515988

><pIC50 value against TTDC00139>
6.62893213772826

$$$$

  SciTegic01181116592D

 30 34  0  0  0  0            999 V2000
    5.1319   -6.9250    0.0000 C   0  0
    5.1307   -7.7523    0.0000 N   0  0
    5.8456   -8.1652    0.0000 C   0  0
    5.8438   -6.5122    0.0000 C   0  0
    6.5591   -6.9213    0.0000 N   0  0
    6.5594   -7.7478    0.0000 C   0  0
    7.3455   -8.0029    0.0000 N   0  0
    7.8311   -7.3341    0.0000 C   0  0
    7.3451   -6.6658    0.0000 C   0  0
    7.5964   -5.8848    0.0000 C   0  0
    8.3809   -5.6296    0.0000 C   0  0
    8.3806   -4.8046    0.0000 N   0  0
    7.5959   -4.5499    0.0000 N   0  0
    7.1113   -5.2175    0.0000 C   0  0
    5.8478   -8.9902    0.0000 N   0  0
    5.1343   -9.4047    0.0000 C   0  0
    4.4164   -8.9916    0.0000 S   0  0
    3.8037   -9.5441    0.0000 N   0  0
    4.1399  -10.2975    0.0000 C   0  0
    4.9603  -10.2105    0.0000 C   0  0
    3.7281  -11.0124    0.0000 C   0  0
    4.4173   -6.5126    0.0000 C   0  0
    2.9031  -11.0132    0.0000 N   0  0
    2.4905  -10.2984    0.0000 C   0  0
    1.6691  -10.2972    0.0000 C   0  0
    1.2534  -11.0102    0.0000 C   0  0
    1.6653  -11.7262    0.0000 C   0  0
    2.4930  -11.7291    0.0000 C   0  0
    3.3167  -11.7250    0.0000 C   0  0
    2.9000  -12.4375    0.0000 C   0  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 21 23  1  0
 23 24  1  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
 14 10  2  0
 28 30  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  CDK    6/4/10,11:41

 31 35  0  0  0  0  0  0  0  0999 V2000
    4.4655   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -2.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774   -0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -2.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6089   -2.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3241   -2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193   -1.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6033   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495   -2.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509   -0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507   -0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989    0.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3113    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7352    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7313    1.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0095    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4415    1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1974    1.3324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5224    2.4840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3282    2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7448    1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5694    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9784    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5566    3.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7335    3.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816    1.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 21 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
5.35654732351381

><pIC50 value against TTDC00139>
5.43179827593301

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
   12.4111    1.5542    0.0000 C   0  0
   12.4099    0.7268    0.0000 C   0  0
   13.1247    0.3140    0.0000 C   0  0
   13.1229    1.9670    0.0000 C   0  0
   13.8383    1.5578    0.0000 C   0  0
   13.8386    0.7268    0.0000 C   0  0
   14.6290    0.4702    0.0000 N   0  0
   15.1174    1.1427    0.0000 N   0  0
   14.6286    1.8148    0.0000 C   0  0
   15.0482    2.5241    0.0000 C   0  0
   15.8732    2.5153    0.0000 C   0  0
   16.2932    3.2254    0.0000 C   0  0
   17.1154    3.2123    0.0000 C   0  0
   17.5354    3.9215    0.0000 C   0  0
   17.1305    4.6420    0.0000 C   0  0
   16.3013    4.6525    0.0000 C   0  0
   15.8850    3.9376    0.0000 C   0  0
   11.6965    1.9665    0.0000 N   0  0
   10.9821    1.5539    0.0000 C   0  0
   10.2676    1.9662    0.0000 C   0  0
   10.9823    0.7289    0.0000 O   0  0
    9.5532    1.5535    0.0000 C   0  0
    8.8024    1.8868    0.0000 C   0  0
    8.2505    1.2736    0.0000 C   0  0
    8.6632    0.5592    0.0000 C   0  0
    9.4701    0.7310    0.0000 S   0  0
   18.3604    3.9123    0.0000 C   0  0
   18.7649    3.1933    0.0000 N   0  0
   18.3415    2.4874    0.0000 C   0  0
   18.7425    1.7705    0.0000 C   0  0
   19.5677    1.7571    0.0000 N   0  0
   19.9904    2.4667    0.0000 C   0  0
   19.5877    3.1898    0.0000 C   0  0
   19.9695    1.0365    0.0000 C   0  0
   13.1205    2.7920    0.0000 C   0  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
  1 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  2  0
  9 10  1  0
 20 22  1  0
 22 23  2  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
  2  3  1  0
 14 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15 16  1  0
 31 34  1  0
  6  7  1  0
  4 35  1  0
M  END

><pIC50 value against TTDC00006>
5.72124639904717

><pIC50 value against TTDC00139>
7.00436480540245

$$$$

  CDK    12/20/10,14:45

 39 44  0  0  0  0  0  0  0  0999 V2000
    8.4125  -22.9792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958  -23.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4000  -22.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3375  -23.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4750  -21.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7292  -22.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8250  -23.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0667  -22.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5917  -22.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6500  -21.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542  -23.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3375  -24.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1250  -23.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542  -24.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458  -23.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8375  -22.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6125  -24.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0250  -20.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8167  -22.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875  -22.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6500  -23.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958  -23.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1250  -24.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8375  -24.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083  -24.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7750  -19.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5333  -22.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2375  -20.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1750  -19.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4125  -20.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0917  -21.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000  -19.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917  -23.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7625  -20.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7625  -19.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875  -22.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333  -22.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  9  1  0  0  0  0 
  4 11  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  4  1  0  0  0  0 
  8  3  1  0  0  0  0 
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 11 16  2  0  0  0  0 
 12 14  1  0  0  0  0 
 13  1  1  0  0  0  0 
 14 11  1  0  0  0  0 
 15  2  1  0  0  0  0 
 16 13  1  0  0  0  0 
 17  2  1  0  0  0  0 
 18  5  1  0  0  0  0 
 19  1  2  0  0  0  0 
 20  1  2  0  0  0  0 
 21  7  2  0  0  0  0 
 22 15  2  0  0  0  0 
 23 13  2  0  0  0  0 
 24 23  1  0  0  0  0 
 25 17  1  0  0  0  0 
 26 18  2  0  0  0  0 
 27  6  1  0  0  0  0 
 28 10  1  0  0  0  0 
 29 34  1  0  0  0  0 
 30 15  1  0  0  0  0 
 31 18  1  0  0  0  0 
 32 28  1  0  0  0  0 
 33 27  1  0  0  0  0 
 34 32  1  0  0  0  0 
 35 22  1  0  0  0  0 
 36 29  1  0  0  0  0 
 37 29  1  0  0  0  0 
 38 30  2  0  0  0  0 
 39 38  1  0  0  0  0 
 25 22  1  0  0  0  0 
 14 24  2  0  0  0  0 
 35 39  2  0  0  0  0 
  7 12  1  0  0  0  0 
  6  5  2  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
5.64397414280688

><pIC50 value against TTDC00139>
6.50584540598156

$$$$

  SciTegic01161211252D

 26 29  0  0  0  0            999 V2000
   11.3741  -11.8431    0.0000 C   0  0
   11.3729  -12.6708    0.0000 C   0  0
   12.0858  -13.0837    0.0000 N   0  0
   12.8052  -12.6702    0.0000 C   0  0
   12.8020  -11.8392    0.0000 N   0  0
   12.0838  -11.4304    0.0000 C   0  0
   13.5200  -13.0820    0.0000 N   0  0
   14.2341  -12.6689    0.0000 C   0  0
   14.9465  -13.0857    0.0000 C   0  0
   15.6601  -12.6733    0.0000 C   0  0
   15.6599  -11.8474    0.0000 C   0  0
   14.9399  -11.4357    0.0000 C   0  0
   14.2293  -11.8505    0.0000 C   0  0
   12.0800  -10.6054    0.0000 C   0  0
   12.7466  -10.1167    0.0000 S   0  0
   12.4882   -9.3330    0.0000 C   0  0
   11.6630   -9.3371    0.0000 N   0  0
   11.4118  -10.1230    0.0000 C   0  0
   10.6928  -10.5278    0.0000 C   0  0
   12.9698   -8.6633    0.0000 C   0  0
   16.3733  -11.4333    0.0000 N   0  0
   17.0855  -11.8468    0.0000 C   0  0
   17.7968  -11.4361    0.0000 C   0  0
   17.7992  -10.6108    0.0000 O   0  0
   17.0840  -10.1977    0.0000 C   0  0
   16.3664  -10.6099    0.0000 C   0  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
8.04575749056067

$$$$

  SciTegic07111214002D

 30 32  0  0  0  0            999 V2000
    0.0444  -16.7416    0.0000 C   0  0
    0.0432  -17.5690    0.0000 N   0  0
    0.7581  -17.9819    0.0000 C   0  0
    0.7563  -16.3289    0.0000 C   0  0
    1.4716  -16.7380    0.0000 N   0  0
    1.4719  -17.5690    0.0000 C   0  0
    2.2624  -17.8256    0.0000 N   0  0
    2.7507  -17.1531    0.0000 C   0  0
    2.2618  -16.4812    0.0000 C   0  0
   -0.6702  -16.3293    0.0000 C   0  0
    0.7583  -18.8069    0.0000 N   0  0
    0.0891  -19.2887    0.0000 C   0  0
    2.7432  -15.8125    0.0000 C   0  0
    3.5636  -15.8130    0.0000 C   0  0
    3.8152  -15.0273    0.0000 N   0  0
    3.1456  -14.5452    0.0000 N   0  0
    2.4804  -15.0331    0.0000 C   0  0
   -0.6983  -19.0307    0.0000 C   0  0
   -1.1859  -19.6962    0.0000 C   0  0
   -0.7036  -20.3656    0.0000 N   0  0
    0.0820  -20.1138    0.0000 S   0  0
   -2.0110  -19.6931    0.0000 C   0  0
   -2.4262  -20.4060    0.0000 N   0  0
   -3.2512  -20.4028    0.0000 C   0  0
   -3.6664  -21.1157    0.0000 C   0  0
   -4.4914  -21.1126    0.0000 C   0  0
   -4.9066  -21.8255    0.0000 F   0  0
   -4.9012  -20.3965    0.0000 F   0  0
   -5.3167  -21.1083    0.0000 F   0  0
    5.1625  -17.1563    0.0000 Cl  0  0
  3  6  1  0
  1  2  1  0
  5  4  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
 19 22  1  0
  5  6  1  0
 22 23  1  0
  3 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  2  3  2  0
 26 27  1  0
  9 13  1  0
 26 28  1  0
 13 14  1  0
 26 29  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic07111214002D

 30 33  0  0  0  0            999 V2000
   11.5527  -13.3958    0.0000 C   0  0
   11.5516  -14.2232    0.0000 N   0  0
   12.2664  -14.6360    0.0000 C   0  0
   12.2646  -12.9830    0.0000 C   0  0
   12.9800  -13.3922    0.0000 N   0  0
   12.9802  -14.2232    0.0000 C   0  0
   13.7707  -14.4798    0.0000 N   0  0
   14.2590  -13.8073    0.0000 C   0  0
   13.7702  -13.1354    0.0000 C   0  0
   10.8382  -12.9835    0.0000 C   0  0
   12.2666  -15.4610    0.0000 N   0  0
   11.5975  -15.9428    0.0000 C   0  0
   14.2516  -12.4667    0.0000 C   0  0
   15.0720  -12.4671    0.0000 C   0  0
   15.3235  -11.6814    0.0000 N   0  0
   14.6539  -11.1994    0.0000 N   0  0
   13.9887  -11.6873    0.0000 C   0  0
   10.8101  -15.6849    0.0000 C   0  0
   10.3225  -16.3504    0.0000 C   0  0
   10.8047  -17.0198    0.0000 N   0  0
   11.5904  -16.7680    0.0000 S   0  0
    9.4975  -16.3471    0.0000 C   0  0
    9.0821  -17.0599    0.0000 N   0  0
    8.2579  -17.0514    0.0000 C   0  0
    7.8426  -17.7601    0.0000 C   0  0
    8.2487  -18.4786    0.0000 C   0  0
    9.0747  -18.4839    0.0000 C   0  0
    9.4945  -17.7706    0.0000 C   0  0
    9.4819  -19.2014    0.0000 F   0  0
   16.0688  -14.3750    0.0000 Cl  0  0
  3  6  1  0
  1  2  1  0
  5  4  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
 19 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  3 11  1  0
 11 12  1  0
  2  3  2  0
  9 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  1  0
 27 29  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  CDK    12/20/10,14:45

 41 46  0  0  0  0  0  0  0  0999 V2000
   18.6500  -23.0417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.9333  -23.4542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6375  -22.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5750  -23.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7125  -21.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9667  -22.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0625  -23.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3042  -22.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8292  -22.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8875  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7917  -23.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5750  -24.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3625  -23.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7917  -24.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1833  -23.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0750  -23.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8500  -24.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2625  -20.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0542  -22.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2250  -22.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8875  -23.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6333  -23.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3625  -24.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0750  -24.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0458  -24.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0125  -20.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7708  -22.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4750  -20.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4125  -20.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9292  -22.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0750  -21.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6500  -20.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3292  -21.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2375  -20.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8292  -23.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0000  -20.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0000  -19.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1250  -22.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1750  -19.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1750  -20.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5708  -22.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  9  1  0  0  0  0 
  4 11  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  4  1  0  0  0  0 
  8  3  1  0  0  0  0 
  9  4  2  0  0  0  0 
 10  3  2  0  0  0  0 
 11 16  2  0  0  0  0 
 12 14  1  0  0  0  0 
 13  1  1  0  0  0  0 
 14 24  2  0  0  0  0 
 15  2  1  0  0  0  0 
 16 13  1  0  0  0  0 
 17  2  1  0  0  0  0 
 18  5  1  0  0  0  0 
 19  1  2  0  0  0  0 
 20  1  2  0  0  0  0 
 21  7  2  0  0  0  0 
 22 15  2  0  0  0  0 
 23 13  2  0  0  0  0 
 24 23  1  0  0  0  0 
 25 17  1  0  0  0  0 
 26 18  2  0  0  0  0 
 27  6  1  0  0  0  0 
 28 10  1  0  0  0  0 
 29 34  1  0  0  0  0 
 30 15  1  0  0  0  0 
 31 18  1  0  0  0  0 
 32 28  1  0  0  0  0 
 33 27  1  0  0  0  0 
 34 32  1  0  0  0  0 
 35 22  1  0  0  0  0 
 36 29  1  0  0  0  0 
 37 29  1  0  0  0  0 
 38 30  2  0  0  0  0 
 39 37  1  0  0  0  0 
 40 36  1  0  0  0  0 
 41 38  1  0  0  0  0 
 25 22  1  0  0  0  0 
 14 11  1  0  0  0  0 
 35 41  2  0  0  0  0 
  7 12  1  0  0  0  0 
  6  5  2  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
5.63078414258986

><pIC50 value against TTDC00139>
6.21041928783557

$$$$

  SciTegic01161211252D

 29 33  0  0  0  0            999 V2000
   11.0823   -4.4994    0.0000 N   0  0
   11.8005   -4.0890    0.0000 C   0  0
   11.8011   -3.2584    0.0000 N   0  0
   11.0873   -2.8463    0.0000 C   0  0
    9.5810   -4.3351    0.0000 C   0  0
   10.3692   -4.0835    0.0000 C   0  0
   10.3724   -3.2555    0.0000 C   0  0
    9.5852   -2.9980    0.0000 S   0  0
    9.0982   -3.6677    0.0000 C   0  0
   11.0889   -2.0212    0.0000 N   0  0
   11.8043   -1.6099    0.0000 C   0  0
   11.8058   -0.7849    0.0000 C   0  0
   12.5211   -0.3737    0.0000 C   0  0
   13.2358   -0.7836    0.0000 C   0  0
   13.9467   -0.3662    0.0000 C   0  0
   13.9407    0.4597    0.0000 C   0  0
   13.2179    0.8665    0.0000 C   0  0
   12.5100    0.4467    0.0000 C   0  0
   14.6514    0.8788    0.0000 N   0  0
   15.3697    0.4727    0.0000 C   0  0
   15.4597   -0.3473    0.0000 N   0  0
   16.1166    0.8148    0.0000 N   0  0
   16.6743    0.2067    0.0000 C   0  0
   16.2648   -0.5095    0.0000 C   0  0
   16.6803   -1.2202    0.0000 C   0  0
   17.5051   -1.2157    0.0000 C   0  0
   17.9127   -0.4947    0.0000 C   0  0
   17.4949    0.2129    0.0000 C   0  0
   18.7377   -0.4869    0.0000 Cl  0  0
 13 14  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  5  6  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
 16 19  1  0
  9  5  2  0
 19 20  1  0
 20 21  1  0
  4  7  1  0
  4 10  1  0
 21 24  1  0
 23 22  1  0
 22 20  2  0
  6  7  2  0
 10 11  1  0
 23 24  2  0
  1  2  2  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  2  3  1  0
 27 29  1  0
M  END

><pIC50 value against TTDC00006>
7.55284196865778

><pIC50 value against TTDC00139>
8.09691001300806

$$$$

  SciTegic01161211252D

 39 44  0  0  0  0            999 V2000
    6.2201  -14.5199    0.0000 C   0  0
    6.1991  -15.3472    0.0000 C   0  0
    6.9041  -15.7723    0.0000 C   0  0
    7.6306  -15.3808    0.0000 C   0  0
    7.6471  -14.5498    0.0000 C   0  0
    6.9414  -14.1241    0.0000 C   0  0
    8.3696  -14.1482    0.0000 C   0  0
    9.0430  -14.6335    0.0000 C   0  0
    9.7104  -14.1455    0.0000 C   0  0
    9.4510  -13.3611    0.0000 N   0  0
    8.6260  -13.3627    0.0000 N   0  0
    9.9366  -12.6920    0.0000 C   0  0
    9.0462  -15.4584    0.0000 C   0  0
    8.3321  -15.8676    0.0000 C   0  0
    8.3350  -16.6918    0.0000 C   0  0
    9.0521  -17.1047    0.0000 N   0  0
    9.7616  -15.8598    0.0000 C   0  0
    9.7702  -16.6793    0.0000 C   0  0
   10.5524  -16.9276    0.0000 N   0  0
   11.0244  -16.2586    0.0000 C   0  0
   10.5384  -15.6000    0.0000 C   0  0
    5.4791  -15.7403    0.0000 N   0  0
    5.4597  -16.5650    0.0000 C   0  0
    4.7351  -16.9628    0.0000 N   0  0
    6.1601  -16.9965    0.0000 O   0  0
    4.0300  -16.5313    0.0000 C   0  0
    4.0507  -15.7057    0.0000 C   0  0
    2.6228  -15.6686    0.0000 C   0  0
    2.6013  -16.4942    0.0000 C   0  0
    3.3497  -15.2791    0.0000 C   0  0
    3.3067  -16.9302    0.0000 C   0  0
   10.7571  -12.7810    0.0000 C   0  0
   11.2428  -12.1119    0.0000 N   0  0
   11.0921  -13.5297    0.0000 O   0  0
   12.0649  -12.2032    0.0000 C   0  0
   12.5501  -11.5381    0.0000 C   0  0
   12.2172  -10.7810    0.0000 O   0  0
   11.3941  -10.6928    0.0000 C   0  0
   10.9040  -11.3619    0.0000 C   0  0
  4  5  1  0
  2  3  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
  9 10  1  0
  2 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  1  0
  5  6  2  0
 23 25  2  0
 10 12  1  0
 24 26  1  0
 26 27  2  0
  6  1  1  0
 28 29  1  0
  8 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 26 31  1  0
 27 30  1  0
 30 28  2  0
 29 31  2  0
 14 15  1  0
 12 32  1  0
  7  8  1  0
 32 33  1  0
 15 16  2  0
 32 34  2  0
 33 35  1  0
 16 18  1  0
 17 13  1  0
 17 18  2  0
  3  4  2  0
 33 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END

><pIC50 value against TTDC00006>
5.16685288808721

><pIC50 value against TTDC00139>
7.07058107428571

$$$$

  SciTegic01161211252D

 42 47  0  0  0  0            999 V2000
   -5.0110    0.6360    0.0000 C   0  0
   -5.3883    1.3708    0.0000 C   0  0
   -5.4577   -0.0586    0.0000 O   0  0
   -4.1860    0.6415    0.0000 N   0  0
   -3.7675   -0.0715    0.0000 C   0  0
   -2.9424   -0.0660    0.0000 C   0  0
   -2.5288   -0.7788    0.0000 C   0  0
   -2.9354   -1.4927    0.0000 C   0  0
   -3.7604   -1.4982    0.0000 C   0  0
   -4.1789   -0.7899    0.0000 C   0  0
   -0.4296   -1.1747    0.0000 C   0  0
   -0.4351   -0.3496    0.0000 C   0  0
    0.2778    0.0689    0.0000 C   0  0
    0.9963   -0.3424    0.0000 C   0  0
    1.0019   -1.1675    0.0000 C   0  0
    0.2889   -1.5813    0.0000 N   0  0
   -1.2138   -1.4373    0.0000 N   0  0
   -1.2191   -0.1012    0.0000 C   0  0
   -1.7036   -0.7686    0.0000 C   0  0
   -0.1468    2.1577    0.0000 N   0  0
    0.6783    2.1633    0.0000 N   0  0
    0.9359    1.3833    0.0000 C   0  0
    0.2724    0.8939    0.0000 C   0  0
   -0.3998    1.3737    0.0000 C   0  0
    1.6621    0.9848    0.0000 C   0  0
    2.3642    1.4159    0.0000 C   0  0
    3.0914    1.0220    0.0000 C   0  0
    3.1116    0.1979    0.0000 C   0  0
    2.4049   -0.2322    0.0000 C   0  0
    1.6823    0.1607    0.0000 C   0  0
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    4.5400    0.2305    0.0000 C   0  0
    5.2626   -0.1624    0.0000 O   0  0
    4.5196    1.0547    0.0000 N   0  0
    5.2218    1.4858    0.0000 C   0  0
    5.2025    2.3145    0.0000 C   0  0
    5.9083    2.7401    0.0000 C   0  0
    6.6309    2.3472    0.0000 C   0  0
    6.6511    1.5230    0.0000 C   0  0
    5.9490    1.0918    0.0000 C   0  0
   -0.6367    2.8218    0.0000 C   0  0
   -0.3060    3.5779    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 18 19  2  0
 17 19  1  0
 11 17  1  0
 12 18  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 20 24  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 25 30  2  0
 32 33  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 35 40  2  0
 34 35  1  0
 32 34  1  0
 31 32  1  0
 28 31  1  0
 22 25  1  0
 41 42  1  0
 20 41  1  0
 13 23  1  0
  7 19  1  0
  4  5  1  0
M  END

><pIC50 value against TTDC00006>
6.89962945488244

><pIC50 value against TTDC00139>
7.35654732351381

$$$$

  SciTegic01161211252D

 27 29  0  0  0  0            999 V2000
    3.1104  -11.9162    0.0000 C   0  0
    3.1092  -12.7439    0.0000 C   0  0
    3.8220  -13.1567    0.0000 N   0  0
    4.5414  -12.7433    0.0000 C   0  0
    4.5382  -11.9123    0.0000 N   0  0
    3.8201  -11.5034    0.0000 C   0  0
    5.2562  -13.1551    0.0000 N   0  0
    5.9703  -12.7420    0.0000 C   0  0
    6.6827  -13.1588    0.0000 C   0  0
    7.3963  -12.7463    0.0000 C   0  0
    7.3961  -11.9204    0.0000 C   0  0
    6.6761  -11.5088    0.0000 C   0  0
    5.9655  -11.9236    0.0000 C   0  0
    3.8162  -10.6785    0.0000 C   0  0
    4.4828  -10.1899    0.0000 S   0  0
    4.2244   -9.4061    0.0000 C   0  0
    3.3992   -9.4103    0.0000 N   0  0
    3.1481  -10.1961    0.0000 C   0  0
    2.4291  -10.6009    0.0000 C   0  0
    4.6337   -8.6898    0.0000 N   0  0
    5.4587   -8.6863    0.0000 C   0  0
    5.8681   -7.9700    0.0000 C   0  0
    8.1095  -11.5064    0.0000 C   0  0
    8.8249  -11.9172    0.0000 N   0  0
    9.5385  -11.5032    0.0000 C   0  0
   10.2560  -11.9122    0.0000 O   0  0
    9.5388  -10.6763    0.0000 C   0  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 11 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 12 13  2  0
 25 26  2  0
 25 27  1  0
M  END

><pIC50 value against TTDC00006>
8.30102999566398

><pIC50 value against TTDC00139>
8.39794000867204

$$$$

  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 TTDC00006>
7.85387196432176

><pIC50 value against TTDC00139>
6.53760200210104

$$$$

  SciTegic01161211252D

 40 45  0  0  0  0            999 V2000
   -4.5886  -28.0555    0.0000 C   0  0
   -5.0647  -28.7240    0.0000 N   0  0
   -4.8043  -29.5075    0.0000 C   0  0
   -5.4672  -29.9961    0.0000 C   0  0
   -6.1399  -29.5187    0.0000 C   0  0
   -5.8912  -28.7308    0.0000 C   0  0
   -0.0216  -28.4964    0.0000 C   0  0
   -0.0147  -27.6691    0.0000 C   0  0
    0.7024  -27.2613    0.0000 C   0  0
    1.4128  -27.6808    0.0000 C   0  0
    1.4100  -28.5056    0.0000 C   0  0
    0.6928  -28.9134    0.0000 N   0  0
   -0.8090  -28.7469    0.0000 N   0  0
   -0.8001  -27.4109    0.0000 C   0  0
   -1.2906  -28.0750    0.0000 C   0  0
   -2.1114  -28.0699    0.0000 C   0  0
   -2.5309  -28.7803    0.0000 C   0  0
   -3.3557  -28.7774    0.0000 C   0  0
   -3.7636  -28.0603    0.0000 C   0  0
   -3.3465  -27.3458    0.0000 C   0  0
   -2.5192  -27.3526    0.0000 C   0  0
    0.3017  -25.1646    0.0000 N   0  0
    1.1289  -25.1715    0.0000 N   0  0
    1.3793  -25.9595    0.0000 C   0  0
    0.7053  -26.4363    0.0000 C   0  0
    0.0435  -25.9500    0.0000 C   0  0
   -0.1775  -24.4969    0.0000 C   0  0
    0.1624  -23.7432    0.0000 C   0  0
    2.0872  -26.3804    0.0000 C   0  0
    2.8063  -25.9715    0.0000 C   0  0
    3.5156  -26.3970    0.0000 C   0  0
    3.5074  -27.2209    0.0000 C   0  0
    2.7868  -27.6253    0.0000 C   0  0
    2.0789  -27.2044    0.0000 C   0  0
    4.2152  -27.6420    0.0000 N   0  0
    4.9358  -27.2376    0.0000 C   0  0
    5.6435  -27.6585    0.0000 O   0  0
    4.9439  -26.4136    0.0000 N   0  0
    5.6646  -26.0092    0.0000 C   0  0
    4.2340  -25.9931    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
 14 15  2  0
 13 15  1  0
  7 13  1  0
  8 14  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 15 16  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 22 26  1  0
 27 28  1  0
 22 27  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 34  2  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 35 36  1  0
 32 35  1  0
 24 29  1  0
  9 25  1  0
 19  1  1  0
  2  6  1  0
 38 40  1  0
M  END

><pIC50 value against TTDC00006>
6.3829996588791

><pIC50 value against TTDC00139>
8.34678748622466

$$$$

  SciTegic11161115462D

 31 35  0  0  0  0            999 V2000
   19.0555    0.6344    0.0000 C   0  0
   19.0545   -0.1929    0.0000 N   0  0
   19.7688   -0.6057    0.0000 C   0  0
   19.7671    1.0471    0.0000 C   0  0
   20.4820    0.6377    0.0000 N   0  0
   20.4820   -0.1884    0.0000 C   0  0
   21.2677   -0.4435    0.0000 N   0  0
   21.7533    0.2248    0.0000 C   0  0
   21.2676    0.8931    0.0000 C   0  0
   21.5201    1.6764    0.0000 C   0  0
   22.3047    1.9314    0.0000 C   0  0
   22.3046    2.7564    0.0000 N   0  0
   21.5199    3.0113    0.0000 N   0  0
   21.0351    2.3437    0.0000 C   0  0
   19.7710   -1.4307    0.0000 N   0  0
   19.0577   -1.8452    0.0000 C   0  0
   18.2995   -1.5107    0.0000 S   0  0
   17.7491   -2.1253    0.0000 N   0  0
   18.1635   -2.8387    0.0000 C   0  0
   18.9700   -2.6649    0.0000 C   0  0
   17.8300   -3.5934    0.0000 C   0  0
   21.2648    3.8004    0.0000 C   0  0
   17.0099   -3.6764    0.0000 C   0  0
   16.6761   -4.4269    0.0000 C   0  0
   17.1596   -5.0958    0.0000 N   0  0
   17.9811   -5.0092    0.0000 C   0  0
   18.3190   -4.2537    0.0000 C   0  0
   16.8233   -5.8492    0.0000 S   0  0
   16.0027   -5.9345    0.0000 C   0  0
   16.8192   -6.6740    0.0000 O   0  0
   17.6170   -6.0591    0.0000 O   0  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
 13 22  1  0
 21 23  1  0
  5  6  1  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 21 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 13  1  0
 25 28  1  0
 13 14  1  0
 28 29  1  0
 14 10  2  0
 28 30  2  0
  9 10  1  0
 28 31  2  0
M  END

><pIC50 value against TTDC00006>
6.76955107862173

><pIC50 value against TTDC00139>
6.95860731484177

$$$$

          11280715542D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    5.0917   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2625   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8042   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3750   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9500   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9667   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -2.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6292   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -4.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6625   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -4.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5167   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2917   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4875   -3.2250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6708   -4.5667    0.0000 C   0  0  2  0  0  0           0  0  0
   11.4292   -2.7917    0.0000 F   0  0  0  0  0  0           0  0  0
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    0.8042   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6500   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6250   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8083   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9875   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  3  2  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  5  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 14  2  0     0  0
 12  2  2  0     0  0
 13 17  1  0     0  0
 14 16  1  0     0  0
 15  8  1  0     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 18 30  1  0     0  0
 19 10  2  0     0  0
 20 19  1  0     0  0
 21  8  1  0     0  0
 22 21  2  0     0  0
 23 11  1  0     0  0
 24 13  2  0     0  0
 25 18  1  0     0  0
 26 11  1  0     0  0
 27 23  1  0     0  0
 28 20  1  0     0  0
 29 19  1  0     0  0
 30 32  1  0     0  0
 31 18  1  0     0  0
 32 40  1  0     0  0
 33 14  1  0     0  0
 34 37  1  0     0  0
 35 31  1  0     0  0
 36 33  2  0     0  0
 25 37  1  1     0  0
 38 36  1  0     0  0
 39 25  1  0     0  0
 40 28  1  0     0  0
 41 29  1  0     0  0
 20 15  2  0     0  0
 12 22  1  0     0  0
  7  9  1  0     0  0
 39 35  1  0     0  0
 23 38  2  0     0  0
M  END

><pIC50 value against TTDC00006>
7.4089353929735

><pIC50 value against TTDC00139>
9

$$$$

  SciTegic07061118172D

 33 36  0  0  0  0            999 V2000
   10.5736  -23.9041    0.0000 C   0  0
   10.5724  -24.7315    0.0000 N   0  0
   11.2872  -25.1444    0.0000 C   0  0
   12.0037  -24.7310    0.0000 N   0  0
   12.0008  -23.9005    0.0000 C   0  0
   11.2854  -23.4914    0.0000 C   0  0
   12.7107  -23.4866    0.0000 C   0  0
   13.4270  -23.8981    0.0000 C   0  0
   13.4157  -22.2481    0.0000 C   0  0
   12.7062  -22.6650    0.0000 C   0  0
   14.1367  -22.6578    0.0000 C   0  0
   14.1351  -23.4815    0.0000 C   0  0
   14.9181  -23.7376    0.0000 N   0  0
   15.4036  -23.0721    0.0000 N   0  0
   14.9207  -22.4048    0.0000 C   0  0
   15.1771  -21.6207    0.0000 N   0  0
   11.2870  -25.9694    0.0000 N   0  0
    9.8590  -23.4918    0.0000 N   0  0
    9.8615  -22.6660    0.0000 C   0  0
    9.1510  -22.2538    0.0000 C   0  0  1  0  0  0
    8.4342  -22.6629    0.0000 C   0  0
    8.4325  -23.4889    0.0000 C   0  0  2  0  0  0
    9.1475  -23.9057    0.0000 C   0  0
    9.1540  -21.4288    0.0000 C   0  0
    7.0035  -23.4843    0.0000 C   0  0
    6.2878  -23.8946    0.0000 C   0  0
    7.0061  -22.6593    0.0000 O   0  0
    5.5746  -23.4798    0.0000 C   0  0
    4.8588  -23.8900    0.0000 C   0  0
    5.5772  -22.6548    0.0000 C   0  0
    4.8542  -23.0667    0.0000 C   0  0
    7.7167  -23.8991    0.0000 N   0  0
    7.7167  -24.7241    0.0000 C   0  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 18 19  1  0
 11  9  1  0
  4  5  1  0
  9 10  2  0
 10  7  1  0
  5  7  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 11 12  2  0
 20 24  1  1
  2  3  1  0
 22 32  1  6
  5  6  2  0
 32 25  1  0
  6  1  1  0
 25 26  1  0
  1  2  2  0
 25 27  2  0
  3  4  2  0
 26 28  1  0
 12 13  1  0
 28 29  1  0
 13 14  1  0
 28 30  1  0
 14 15  2  0
 28 31  1  0
 15 11  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00006>
7.2

><pIC50 value against TTDC00139>
6.7

$$$$

  SciTegic01161211243D

 31 34  0  0  0  0            999 V2000
   16.9956  -20.3686    0.0000 C   0  0
   16.9967  -21.1959    0.0000 C   0  0
   17.7126  -21.6070    0.0000 N   0  0
   18.4279  -21.1916    0.0000 C   0  0
   18.4228  -20.3611    0.0000 N   0  0
   17.7064  -19.9539    0.0000 C   0  0
   19.1441  -21.6011    0.0000 S   0  0
   17.7017  -19.1289    0.0000 N   0  0
   18.4138  -18.7124    0.0000 C   0  0
   19.1705  -19.0453    0.0000 C   0  0
   19.7191  -18.4291    0.0000 C   0  0
   19.3025  -17.7170    0.0000 N   0  0
   18.4965  -17.8932    0.0000 N   0  0
   19.1476  -22.4261    0.0000 C   0  0
   18.4333  -22.8406    0.0000 C   0  0
   18.4365  -23.6648    0.0000 C   0  0
   19.1532  -24.0751    0.0000 C   0  0
   19.8682  -23.6552    0.0000 C   0  0
   19.8616  -22.8323    0.0000 C   0  0
   19.1577  -24.9001    0.0000 N   0  0
   19.8745  -25.3086    0.0000 C   0  0
   19.8791  -26.1336    0.0000 C   0  0
   20.5866  -24.8922    0.0000 O   0  0
   20.5400  -18.5107    0.0000 C   0  0
   16.2829  -21.6097    0.0000 C   0  0
   15.5709  -21.1986    0.0000 C   0  0
   14.8578  -21.6118    0.0000 C   0  0
   14.8589  -22.4377    0.0000 C   0  0
   15.5791  -22.8486    0.0000 N   0  0
   16.2893  -22.4332    0.0000 C   0  0
   19.1670  -26.5501    0.0000 C   0  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  9 10  1  0
 17 20  1  0
  4  5  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
  5  6  2  0
 21 23  2  0
  6  1  1  0
 11 24  1  0
 10 11  2  0
  2 25  1  0
 11 12  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
 13  9  2  0
 27 28  2  0
  1  2  2  0
 28 29  1  0
  7 14  1  0
 29 30  2  0
 30 25  1  0
  4  7  1  0
 22 31  1  0
M  END

><pIC50 value against TTDC00006>
8.4089353929735

><pIC50 value against TTDC00139>
7.2839966563652

$$$$

  CDK    9/16/09,9:48

 21 24  0  0  0  0  0  0  0  0999 V2000
   -1.3623    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089   -0.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   -0.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    1.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    0.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633    0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220    0.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -0.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460    0.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706    1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818   -0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    1.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    1.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  2  2  0  0  0  0 
  2  4  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  8  1  0  0  0  0 
  3  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  4  5  1  0  0  0  0 
 10 14  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  3  1  0  0  0  0 
  8  9  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1  9  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  2  0  0  0  0 
 18 21  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.74472749489669

><pIC50 value against TTDC00139>
6.82390874094432

$$$$

  SciTegic01181116592D

 31 36  0  0  0  0            999 V2000
   10.8754   -4.2712    0.0000 C   0  0
   10.8712   -5.0962    0.0000 C   0  0
   11.6962   -5.1004    0.0000 C   0  0
   11.7004   -4.2754    0.0000 C   0  0
   13.5111    0.5334    0.0000 C   0  0
   13.5099   -0.2940    0.0000 N   0  0
   14.2247   -0.7069    0.0000 C   0  0
   14.2229    0.9461    0.0000 C   0  0
   14.9383    0.5370    0.0000 N   0  0
   14.9386   -0.2894    0.0000 C   0  0
   15.7247   -0.5446    0.0000 N   0  0
   16.2103    0.1242    0.0000 C   0  0
   15.7242    0.7926    0.0000 C   0  0
   15.9756    1.5735    0.0000 C   0  0
   16.7601    1.8288    0.0000 C   0  0
   16.7598    2.6538    0.0000 N   0  0
   15.9750    2.9084    0.0000 N   0  0
   15.4905    2.2408    0.0000 C   0  0
   14.2269   -1.5319    0.0000 N   0  0
   13.5135   -1.9464    0.0000 C   0  0
   12.7955   -1.5332    0.0000 S   0  0
   12.1829   -2.0858    0.0000 N   0  0
   12.5191   -2.8392    0.0000 C   0  0
   13.3395   -2.7522    0.0000 C   0  0
   12.1073   -3.5541    0.0000 C   0  0
   12.7965    0.9457    0.0000 C   0  0
   11.2823   -3.5548    0.0000 N   0  0
   10.8697   -2.8401    0.0000 C   0  0
   10.0483   -2.8389    0.0000 C   0  0
    9.6326   -3.5519    0.0000 O   0  0
   10.0445   -4.2678    0.0000 C   0  0
  3  4  1  0
  9  8  1  0
  8  5  2  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 13 14  1  0
  9 10  1  0
  7 19  1  0
  4  1  1  0
 19 20  1  0
 20 21  1  0
  1  2  1  0
  5  6  1  0
  2  3  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  2  0
 10 11  2  0
 23 25  1  0
 11 12  1  0
  5 26  1  0
 12 13  2  0
 25 27  1  0
 27 28  1  0
 13  9  1  0
 14 15  1  0
  6  7  2  0
  7 10  1  0
 27  1  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31  1  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  CDK    9/16/09,9:56

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.2206  -22.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369  -22.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340  -21.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188  -20.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943  -22.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976  -21.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825  -21.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643  -21.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771  -22.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902  -21.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779  -21.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614  -21.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580  -22.2264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724  -22.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705  -20.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894  -19.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143  -19.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469  -20.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629  -21.3722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634  -22.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752  -22.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904  -22.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893  -21.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729  -20.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834  -18.9942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023  -18.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976  -17.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129  -16.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382  -16.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464  -17.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294  -18.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  2  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  1  1  0  0  0  0 
 16 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 10  2  0  0  0  0 
  8 10  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 TTDC00006>
8.24412514432751

><pIC50 value against TTDC00139>
8.2839966563652

$$$$

  SciTegic01161211212D

 41 46  0  0  0  0            999 V2000
   23.7178  -28.2771    0.0000 C   0  0
   23.7023  -27.4523    0.0000 C   0  0
   24.4102  -27.0287    0.0000 C   0  0
   25.1336  -27.4298    0.0000 C   0  0
   25.1452  -28.2570    0.0000 C   0  0
   24.4372  -28.6806    0.0000 N   0  0
   22.9362  -28.5449    0.0000 N   0  0
   22.9155  -27.2093    0.0000 C   0  0
   22.4398  -27.8840    0.0000 C   0  0
   21.6151  -27.8995    0.0000 C   0  0
   21.2116  -28.6189    0.0000 C   0  0
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   21.1915  -27.1916    0.0000 C   0  0
   19.9874  -29.3515    0.0000 C   0  0
   19.1627  -29.3670    0.0000 N   0  0
   18.7591  -30.0865    0.0000 C   0  0
   17.9385  -30.0995    0.0000 C   0  0
   17.5149  -29.3916    0.0000 O   0  0
   17.9119  -28.6705    0.0000 C   0  0
   18.7391  -28.6591    0.0000 C   0  0
   23.9670  -24.9391    0.0000 N   0  0
   24.7901  -24.9301    0.0000 N   0  0
   25.0579  -25.7117    0.0000 C   0  0
   24.4011  -26.2057    0.0000 C   0  0
   23.7264  -25.7300    0.0000 C   0  0
   23.4731  -24.2823    0.0000 C   0  0
   23.7922  -23.5237    0.0000 C   0  0
   25.7796  -26.1135    0.0000 C   0  0
   26.4852  -25.6927    0.0000 C   0  0
   27.2079  -26.0943    0.0000 C   0  0
   27.2158  -26.9196    0.0000 C   0  0
   26.5100  -27.3404    0.0000 C   0  0
   25.7875  -26.9388    0.0000 C   0  0
   27.9384  -27.3213    0.0000 N   0  0
   28.6486  -26.8989    0.0000 C   0  0
   29.3667  -27.3020    0.0000 O   0  0
   28.6361  -26.0751    0.0000 N   0  0
   29.3463  -25.6529    0.0000 C   0  0
   27.9160  -25.6727    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  2  0
  7  9  1  0
  1  7  1  0
  2  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 16 17  1  0
 12 16  1  0
  9 10  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 23 27  1  0
 28 29  1  0
 23 28  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 30 35  2  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 36 37  1  0
 33 36  1  0
 25 30  1  0
  3 26  1  0
 39 41  1  0
M  END

><pIC50 value against TTDC00006>
6.30539480106643

><pIC50 value against TTDC00139>
8.32790214206428

$$$$

  SciTegic12131016252D

 37 41  0  0  0  0            999 V2000
   -4.3306    3.2250    0.0000 C   0  0
   -4.3318    2.3977    0.0000 N   0  0
   -3.6169    1.9848    0.0000 C   0  0
   -2.9005    2.3981    0.0000 C   0  0
   -2.9034    3.2287    0.0000 C   0  0
   -3.6187    3.6378    0.0000 N   0  0
   -5.0452    3.6374    0.0000 N   0  0
   -5.7595    3.2247    0.0000 C   0  0
   -3.6153    1.1620    0.0000 C   0  0
   -4.3315    0.7503    0.0000 C   0  0
   -4.3320   -0.0740    0.0000 C   0  0
   -3.6171   -0.4875    0.0000 C   0  0
   -2.9002   -0.0707    0.0000 N   0  0
   -2.9031    0.7522    0.0000 C   0  0
   -2.1897    1.1665    0.0000 O   0  0
   -1.4742    0.7557    0.0000 C   0  0
   -1.4757   -0.0678    0.0000 C   0  0
   -0.7611   -0.4784    0.0000 C   0  0
   -0.0466   -0.0640    0.0000 C   0  0
   -0.0514    0.7652    0.0000 C   0  0
   -0.7666    1.1721    0.0000 C   0  0
    0.6694   -0.4738    0.0000 N   0  0
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    1.3886   -1.7086    0.0000 C   0  0
   -0.0403   -1.7140    0.0000 O   0  0
    1.3879   -2.5344    0.0000 C   0  0
    2.1031   -2.9441    0.0000 C   0  0
    2.8170   -2.5288    0.0000 C   0  0
    2.8111   -1.6996    0.0000 C   0  0
    2.0954   -1.2936    0.0000 C   0  0
    0.6739   -2.9478    0.0000 N   0  0
    0.6750   -3.7728    0.0000 C   0  0
   -0.0396   -4.1834    0.0000 C   0  0
   -0.0389   -5.0076    0.0000 C   0  0
    0.6766   -5.4200    0.0000 C   0  0
    1.3930   -5.0022    0.0000 C   0  0
    1.3887   -4.1793    0.0000 C   0  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
 22 23  1  0
 11 12  2  0
 23 24  1  0
  6  1  1  0
 23 25  2  0
 12 13  1  0
 24 26  2  0
  1  2  2  0
 26 27  1  0
 13 14  2  0
 27 28  2  0
 14  9  1  0
 28 29  1  0
  3  9  1  0
 29 30  2  0
 30 24  1  0
  1  7  1  0
 26 31  1  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 15 16  1  0
 33 34  1  0
  7  8  1  0
 34 35  2  0
 16 17  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END

><pIC50 value against TTDC00006>
7.79588001734407

><pIC50 value against TTDC00139>
8.04575749056067

$$$$

  SciTegic07061118172D

 24 27  0  0  0  0            999 V2000
   19.5613   -4.2855    0.0000 C   0  0
   19.5601   -5.1142    0.0000 N   0  0
   20.2761   -5.5277    0.0000 C   0  0
   20.9936   -5.1137    0.0000 N   0  0
   20.9907   -4.2819    0.0000 C   0  0
   20.2743   -3.8722    0.0000 C   0  0
   21.7017   -3.8674    0.0000 C   0  0
   22.4190   -4.2795    0.0000 C   0  0
   22.4077   -2.6271    0.0000 C   0  0
   21.6972   -3.0446    0.0000 C   0  0
   23.1299   -3.0374    0.0000 C   0  0
   23.1283   -3.8623    0.0000 C   0  0
   23.9124   -4.1188    0.0000 N   0  0
   24.3987   -3.4523    0.0000 N   0  0
   23.9150   -2.7840    0.0000 C   0  0
   24.1719   -1.9987    0.0000 N   0  0
   20.2759   -6.3540    0.0000 N   0  0
   18.8457   -3.8726    0.0000 N   0  0
   18.8455   -3.0464    0.0000 C   0  0
   19.5633   -2.6355    0.0000 C   0  0
   19.5635   -1.8099    0.0000 C   0  0
   18.8474   -1.3962    0.0000 C   0  0
   18.1296   -1.8139    0.0000 C   0  0
   18.1329   -2.6381    0.0000 C   0  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  3  4  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 11  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  7  1  0
 21 22  2  0
  5  7  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
M  END

><pIC50 value against TTDC00006>
6.7

><pIC50 value against TTDC00139>
5.5

$$$$

  CDK    9/16/09,10:6

 38 42  0  0  0  0  0  0  0  0999 V2000
   -0.3098  -20.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109  -21.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039  -21.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021  -19.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152  -20.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182  -21.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351  -21.5324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495  -21.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424  -20.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250  -19.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184  -19.0545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295  -18.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441  -19.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548  -18.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486  -17.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258  -17.3949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181  -17.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592  -17.3823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775  -17.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881  -17.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852  -18.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8037  -17.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138  -17.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5065  -16.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7832  -16.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760  -16.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243  -19.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245  -19.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257  -21.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399  -21.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547  -21.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688  -21.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8836  -21.5370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943  -21.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3069  -21.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3118  -22.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978  -22.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789  -22.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
 20 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 20  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 27 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
  2 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  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  2  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 
M  END

><pIC50 value against TTDC00006>
8.52287874528034

><pIC50 value against TTDC00139>
9

$$$$

  SciTegic01161211252D

 45 51  0  0  0  0            999 V2000
   12.7764  -25.0834    0.0000 C   0  0
   12.7730  -24.2567    0.0000 C   0  0
   13.4819  -23.8413    0.0000 C   0  0
   14.2011  -24.2463    0.0000 C   0  0
   14.2045  -25.0729    0.0000 C   0  0
   13.4957  -25.4882    0.0000 N   0  0
   11.9935  -25.3451    0.0000 N   0  0
   11.9841  -24.0081    0.0000 C   0  0
   11.5030  -24.6798    0.0000 C   0  0
   10.6796  -24.6867    0.0000 C   0  0
   10.2715  -25.4025    0.0000 C   0  0
    9.4479  -25.4094    0.0000 C   0  0
    9.0294  -24.6969    0.0000 C   0  0
    9.4375  -23.9812    0.0000 C   0  0
   10.2611  -23.9744    0.0000 C   0  0
    9.0398  -26.1251    0.0000 C   0  0
    8.2164  -26.1319    0.0000 N   0  0
   13.0551  -21.7514    0.0000 N   0  0
   13.8820  -21.7413    0.0000 N   0  0
   14.1402  -22.5274    0.0000 C   0  0
   13.4786  -23.0147    0.0000 C   0  0
   12.8069  -22.5337    0.0000 C   0  0
   12.5680  -21.0830    0.0000 C   0  0
   12.8959  -20.3300    0.0000 C   0  0
   14.8565  -22.9323    0.0000 C   0  0
   15.5688  -22.5159    0.0000 C   0  0
   16.2840  -22.9267    0.0000 C   0  0
   16.2912  -23.7516    0.0000 C   0  0
   15.5789  -24.1679    0.0000 C   0  0
   14.8596  -23.7594    0.0000 C   0  0
   17.0065  -24.1624    0.0000 N   0  0
   17.7187  -23.7461    0.0000 C   0  0
   18.4355  -24.1505    0.0000 O   0  0
   17.7156  -22.9189    0.0000 N   0  0
   18.4279  -22.5025    0.0000 C   0  0
   18.4207  -21.6777    0.0000 C   0  0
   19.1330  -21.2614    0.0000 C   0  0
   19.8523  -21.6698    0.0000 C   0  0
   19.8554  -22.4970    0.0000 C   0  0
   19.1431  -22.9134    0.0000 C   0  0
    7.8038  -25.4191    0.0000 C   0  0
    6.9840  -25.4240    0.0000 C   0  0
    6.5743  -26.1388    0.0000 O   0  0
    6.9908  -26.8504    0.0000 C   0  0
    7.8169  -26.8471    0.0000 C   0  0
  5  6  1  0
  1  6  2  0
  8  9  2  0
  7  9  1  0
  1  7  1  0
  2  8  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
 12 16  1  0
  9 10  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 18 22  1  0
 23 24  1  0
 18 23  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 25 30  2  0
 32 33  2  0
 32 34  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 35 40  2  0
 34 35  1  0
 31 32  1  0
 28 31  1  0
 20 25  1  0
  3 21  1  0
 17 41  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
 17 45  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END

><pIC50 value against TTDC00006>
7.0268721464003

><pIC50 value against TTDC00139>
7.24412514432751

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
   11.0611  -11.8750    0.0000 C   0  0
   11.0599  -12.7023    0.0000 C   0  0
   11.7747  -13.1152    0.0000 C   0  0
   11.7729  -11.4622    0.0000 C   0  0
   12.4883  -11.8713    0.0000 C   0  0
   12.4886  -12.7024    0.0000 C   0  0
   13.2790  -12.9590    0.0000 N   0  0
   13.7674  -12.2865    0.0000 N   0  0
   13.2786  -11.6143    0.0000 C   0  0
   13.6982  -10.9051    0.0000 C   0  0
   14.5232  -10.9138    0.0000 C   0  0
   14.9432  -10.2038    0.0000 C   0  0
   15.7654  -10.2169    0.0000 C   0  0
   16.1854   -9.5077    0.0000 C   0  0
   15.7805   -8.7879    0.0000 C   0  0
   14.9513   -8.7817    0.0000 C   0  0
   14.5350   -9.4915    0.0000 C   0  0
   17.0104   -9.5169    0.0000 C   0  0
   17.4149  -10.2359    0.0000 N   0  0
   16.9915  -10.9418    0.0000 C   0  0
   17.3925  -11.6586    0.0000 C   0  0
   18.2177  -11.6721    0.0000 N   0  0
   18.6404  -10.9624    0.0000 C   0  0
   18.2377  -10.2393    0.0000 C   0  0
   18.6195  -12.3926    0.0000 C   0  0
   11.7705  -10.6372    0.0000 C   0  0
   10.3486  -11.4628    0.0000 C   0  0
   10.3497  -10.6367    0.0000 C   0  0
    9.6360  -10.2244    0.0000 C   0  0
    8.9207  -10.6372    0.0000 C   0  0
    8.9235  -11.4664    0.0000 C   0  0
    9.6378  -11.8749    0.0000 C   0  0
    8.2106  -11.8816    0.0000 N   0  0
    9.6362   -9.3994    0.0000 C   0  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 14 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  1  1  0
  9 10  1  0
  5  6  1  0
 10 11  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 11 12  1  0
  4 26  1  0
  2  3  1  0
 12 13  2  0
 27 28  2  0
  3  6  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  1  2  2  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 27  1  0
  1 27  1  0
  5  4  2  0
 31 33  1  0
 15 16  1  0
 29 34  1  0
M  END

><pIC50 value against TTDC00006>
6.45593195564972

><pIC50 value against TTDC00139>
7.50863830616573

$$$$

  SciTegic01161211243D

 24 26  0  0  0  0            999 V2000
   -4.4862   -9.7583    0.0000 C   0  0
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  6  1  1  0
 11 24  1  0
M  END

><pIC50 value against TTDC00006>
7.06550154875643

><pIC50 value against TTDC00139>
6.68402965454308

$$$$

  SciTegic01181116592D

 29 33  0  0  0  0            999 V2000
    4.4277  -14.4250    0.0000 C   0  0
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    3.0239  -18.5124    0.0000 C   0  0
    3.7132  -14.0126    0.0000 C   0  0
    2.1989  -18.5132    0.0000 N   0  0
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    0.5493  -18.5102    0.0000 O   0  0
    0.9612  -19.2262    0.0000 C   0  0
    1.7888  -19.2291    0.0000 C   0  0
    3.4371  -19.2265    0.0000 C   0  0
 14 10  2  0
  9 10  1  0
  1  2  1  0
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  5  4  1  0
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 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
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  4  1  2  0
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  2  3  2  0
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 13 14  1  0
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M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic01181116592D

 30 34  0  0  0  0            999 V2000
   -2.0014  -13.5750    0.0000 C   0  0
   -2.0026  -14.4023    0.0000 N   0  0
   -1.2878  -14.8152    0.0000 C   0  0
   -1.2896  -13.1622    0.0000 C   0  0
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   -0.5739  -14.3978    0.0000 C   0  0
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   -0.0220  -11.8675    0.0000 C   0  0
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   -2.7170  -15.6416    0.0000 S   0  0
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   -5.4642  -16.9472    0.0000 C   0  0
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   -6.0583  -18.9583    0.0000 C   0  0
   -5.2583  -19.1708    0.0000 C   0  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
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  6  7  2  0
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  8  9  2  0
  9  5  1  0
 17 18  1  0
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  4  1  2  0
  1 22  1  0
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  2  3  2  0
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 11 12  2  0
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 13 14  1  0
 27 29  1  0
 14 10  2  0
 27 30  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic02211115552D

 20 23  0  0  0  0            999 V2000
   11.4048   -2.3045    0.0000 C   0  0
   11.4036   -3.1305    0.0000 C   0  0
   12.1173   -3.5427    0.0000 C   0  0
   12.1155   -1.8924    0.0000 N   0  0
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   12.8300   -3.1305    0.0000 C   0  0
   13.6191   -3.3867    0.0000 N   0  0
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   13.6187   -2.0443    0.0000 C   0  0
   13.8743   -1.2648    0.0000 C   0  0
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 10 11  1  0
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 17 18  2  0
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 16 19  1  0
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M  END

><pIC50 value against TTDC00006>
6.72124639904717

><pIC50 value against TTDC00139>
6.56863623584101

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
    5.0508   -8.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4800   -8.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1969   -9.4044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088   -8.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040   -8.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913   -7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -9.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5881   -4.4498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
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 29 30  1  0  0  0  0 
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 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
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 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
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 33 34  1  0  0  0  0 
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  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
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 18 19  2  0  0  0  0 
  1 38  1  0  0  0  0 
 19 14  1  0  0  0  0 
 38 39  1  0  0  0  0 
 20 21  2  0  0  0  0 
 18 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.56863623584101

><pIC50 value against TTDC00139>
7.10790539730952

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   20.4319  -24.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4307  -25.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1456  -25.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1438  -24.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8591  -24.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8599  -25.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5752  -25.8550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2902  -25.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2855  -24.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5696  -24.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7160  -25.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0018  -25.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7173  -24.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7171  -23.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5652  -23.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2775  -22.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9895  -23.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7013  -22.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6974  -22.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9757  -21.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2669  -22.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4076  -21.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1635  -22.0469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2942  -20.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.5353  -21.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9442  -20.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5226  -19.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6994  -20.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2870  -25.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5729  -25.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8581  -25.8578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1497  -25.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4370  -25.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4321  -26.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1461  -27.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8650  -26.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7158  -27.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684  -20.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
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 10  5  1  0  0  0  0 
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 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
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 19 22  1  0  0  0  0 
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 25 26  2  0  0  0  0 
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  3  6  2  0  0  0  0 
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 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 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 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.04095860767891

><pIC50 value against TTDC00139>
7.22914798835786

$$$$

  SciTegic11161115462D

 23 26  0  0  0  0            999 V2000
   15.9183  -19.8111    0.0000 C   0  0
   15.9172  -20.6383    0.0000 N   0  0
   16.6316  -21.0511    0.0000 C   0  0
   16.6299  -19.3983    0.0000 C   0  0
   17.3446  -19.8076    0.0000 N   0  0
   17.3447  -20.6337    0.0000 C   0  0
   18.1305  -20.8889    0.0000 N   0  0
   18.6160  -20.2205    0.0000 C   0  0
   18.1303  -19.5524    0.0000 C   0  0
   18.3828  -18.7691    0.0000 C   0  0
   19.1673  -18.5140    0.0000 C   0  0
   19.1672  -17.6891    0.0000 N   0  0
   18.3825  -17.4342    0.0000 N   0  0
   17.8978  -18.1017    0.0000 C   0  0
   16.6337  -21.8760    0.0000 N   0  0
   15.9204  -22.2905    0.0000 C   0  0
   15.1622  -21.9560    0.0000 S   0  0
   14.6119  -22.5706    0.0000 N   0  0
   15.0263  -23.2840    0.0000 C   0  0
   15.8328  -23.1102    0.0000 C   0  0
   14.6929  -24.0385    0.0000 C   0  0
   15.2037  -19.3988    0.0000 C   0  0
   15.2034  -18.5738    0.0000 C   0  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 22 23  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  CDK    9/16/09,10:6

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.4681    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -0.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -1.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -1.1616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -0.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841    0.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601    1.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    0.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829    1.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841   -1.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -1.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419   -1.1662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4652   -1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4702   -1.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562   -2.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373   -1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    1.4950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399    2.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    2.5627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600    2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834    1.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    2.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7083    1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284    0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9525    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548    1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9269    2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 18 23  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 24  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 29  1  0  0  0  0 
  2 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 30 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  2  0  0  0  0 
 34 35  2  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.3767507096021

$$$$

  SciTegic01161211252D

 27 30  0  0  0  0            999 V2000
    2.9985  -17.6763    0.0000 C   0  0
    2.9953  -18.5040    0.0000 C   0  0
    3.7073  -18.9184    0.0000 N   0  0
    4.4276  -18.5067    0.0000 C   0  0
    4.4263  -17.6756    0.0000 N   0  0
    3.7091  -17.2652    0.0000 C   0  0
    5.1415  -18.9202    0.0000 N   0  0
    5.8565  -18.5086    0.0000 C   0  0
    6.5681  -18.9270    0.0000 C   0  0
    7.2825  -18.5162    0.0000 C   0  0
    7.2842  -17.6903    0.0000 C   0  0
    6.5652  -17.2770    0.0000 C   0  0
    5.8536  -17.6902    0.0000 C   0  0
    3.7071  -16.4402    0.0000 C   0  0
    4.3748  -15.9531    0.0000 S   0  0
    4.1180  -15.1687    0.0000 C   0  0
    3.2928  -15.1710    0.0000 N   0  0
    3.0399  -15.9563    0.0000 C   0  0
    2.3201  -16.3594    0.0000 C   0  0
    4.5457  -14.4628    0.0000 N   0  0
    7.9986  -17.2778    0.0000 N   0  0
    8.7097  -17.6928    0.0000 C   0  0
    9.4221  -17.2839    0.0000 C   0  0
    9.4264  -16.4585    0.0000 O   0  0
    8.7121  -16.0438    0.0000 C   0  0
    7.9934  -16.4545    0.0000 C   0  0
    5.3705  -14.4802    0.0000 C   0  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 13  2  0
 20 27  1  0
M  END

><pIC50 value against TTDC00006>
7.72124639904717

><pIC50 value against TTDC00139>
8.0268721464003

$$$$

  SciTegic10121214062D

 29 32  0  0  0  0            999 V2000
    9.5402    1.8250    0.0000 C   0  0
    9.5391    0.9977    0.0000 N   0  0
   10.2539    0.5848    0.0000 C   0  0
   10.2521    2.2378    0.0000 C   0  0
   10.9675    1.8287    0.0000 N   0  0
   10.9677    0.9976    0.0000 C   0  0
   11.7582    0.7410    0.0000 N   0  0
   12.2465    1.4135    0.0000 C   0  0
   11.7577    2.0854    0.0000 C   0  0
    8.8257    2.2374    0.0000 C   0  0
   10.2541   -0.2402    0.0000 N   0  0
    9.5850   -0.7220    0.0000 C   0  0
   12.2391    2.7542    0.0000 C   0  0
   13.0595    2.7537    0.0000 C   0  0
   13.3110    3.5394    0.0000 N   0  0
   12.6414    4.0285    0.0000 N   0  0
   11.9762    3.5336    0.0000 C   0  0
    8.7976   -0.4640    0.0000 C   0  0
    8.3100   -1.1295    0.0000 C   0  0
    8.7922   -1.7989    0.0000 N   0  0
    9.5779   -1.5472    0.0000 S   0  0
    7.4849   -1.1264    0.0000 C   0  0
    6.9985   -1.7928    0.0000 N   0  0
    6.1768   -1.7928    0.0000 C   0  0
    5.9203   -2.5769    0.0000 C   0  0
    6.5867   -3.0632    0.0000 C   0  0  2  0  0  0
    7.2551   -2.5796    0.0000 C   0  0
    6.5851   -3.8882    0.0000 F   0  0
   14.9750    2.2500    0.0000 Cl  0  0
 13 14  1  0
  3  6  1  0
  1  2  1  0
  5  4  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
 19 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  3 11  1  0
 11 12  1  0
  2  3  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
  9 13  1  0
 26 28  1  6
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic01161211243D

 30 34  0  0  0  0            999 V2000
   10.4253    0.9717    0.0000 C   0  0
   10.4241    0.1441    0.0000 C   0  0
   11.1370   -0.2688    0.0000 C   0  0
   11.1350    1.3844    0.0000 C   0  0
   11.8532    0.9757    0.0000 C   0  0
   11.8543    0.1483    0.0000 C   0  0
   12.5702   -0.2627    0.0000 N   0  0
   13.2855    0.1526    0.0000 C   0  0
   13.2804    0.9832    0.0000 N   0  0
   12.5640    1.3904    0.0000 C   0  0
   14.0017   -0.2568    0.0000 S   0  0
   12.5593    2.2154    0.0000 N   0  0
   13.2714    2.6318    0.0000 C   0  0
   14.0281    2.2990    0.0000 C   0  0
   14.5766    2.9152    0.0000 C   0  0
   14.1601    3.6273    0.0000 N   0  0
   13.3541    3.4511    0.0000 N   0  0
   14.0052   -1.0818    0.0000 C   0  0
   13.2909   -1.4964    0.0000 C   0  0
   13.2941   -2.3206    0.0000 C   0  0
   14.0108   -2.7309    0.0000 C   0  0
   14.7258   -2.3110    0.0000 C   0  0
   14.7192   -1.4881    0.0000 C   0  0
   14.0153   -3.5559    0.0000 N   0  0
   14.7321   -3.9643    0.0000 C   0  0
   14.7367   -4.7893    0.0000 C   0  0
   15.4442   -3.5479    0.0000 O   0  0
   15.3950    2.8340    0.0000 C   0  0
   16.0651    2.3529    0.0000 C   0  0
   16.1468    3.1739    0.0000 C   0  0
  6  7  1  0
  1  2  2  0
  7  8  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
  5  4  2  0
 11 18  1  0
  8  9  1  0
 18 19  2  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
 10  5  1  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  8 11  1  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 29 28  1  0
 30 29  1  0
 28 30  1  0
 12 13  1  0
 13 14  1  0
  3  6  2  0
 15 28  1  0
M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
7.82390874094432

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   -0.8321  -14.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333  -15.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165  -16.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183  -14.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989  -14.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997  -15.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167  -16.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294  -15.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247  -14.9867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112  -14.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499  -16.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659  -15.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485  -14.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068  -13.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168  -13.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307  -13.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443  -13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405  -12.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169  -12.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062  -12.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524  -12.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101  -12.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330  -11.2672    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404  -11.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598  -11.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857  -11.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6933  -11.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731  -10.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484  -10.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595  -14.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729  -14.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839  -15.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972  -14.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008  -13.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1100  -13.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235  -13.7758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8231  -14.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094  -15.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5390  -13.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901  -12.1097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  5  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 30  1  0  0  0  0 
  4  1  1  0  0  0  0 
 30 31  1  0  0  0  0 
 18 19  1  0  0  0  0 
 31 32  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  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 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
 24 23  1  0  0  0  0 
 20 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.4089353929735

><pIC50 value against TTDC00139>
6.38721614328026

$$$$

  SciTegic12131016252D

 38 43  0  0  0  0            999 V2000
   -3.6424   -5.9557    0.0000 C   0  0
   -3.6436   -6.7838    0.0000 N   0  0
   -2.9281   -7.1971    0.0000 C   0  0
   -2.2109   -6.7834    0.0000 C   0  0
   -2.2138   -5.9520    0.0000 C   0  0
   -2.9299   -5.5425    0.0000 N   0  0
   -4.3577   -5.5429    0.0000 N   0  0
   -5.0727   -5.9560    0.0000 C   0  0
   -2.9264   -8.0207    0.0000 C   0  0
   -3.6433   -8.4328    0.0000 C   0  0
   -3.6438   -9.2578    0.0000 C   0  0
   -2.9282   -9.6717    0.0000 C   0  0
   -2.2106   -9.2545    0.0000 N   0  0
   -2.2136   -8.4308    0.0000 C   0  0
   -1.4994   -8.0162    0.0000 O   0  0
   -0.7832   -8.4273    0.0000 C   0  0
   -0.7848   -9.2516    0.0000 C   0  0
   -0.0695   -9.6626    0.0000 C   0  0
    0.6456   -9.2478    0.0000 C   0  0
    0.6409   -8.4178    0.0000 C   0  0
   -0.0750   -8.0105    0.0000 C   0  0
    1.3624   -9.6580    0.0000 N   0  0
    1.3655  -10.4838    0.0000 C   0  0
    0.6513  -10.8946    0.0000 N   0  0
    0.6541  -11.7196    0.0000 N   0  0
    1.3714  -12.1306    0.0000 C   0  0
    2.0810  -10.8869    0.0000 C   0  0
    2.0869  -11.7094    0.0000 C   0  0
    2.8010  -12.1137    0.0000 C   0  0
    3.5097  -11.6967    0.0000 C   0  0
    3.4997  -10.8711    0.0000 C   0  0
    2.7852  -10.4705    0.0000 C   0  0
    1.3776  -12.9540    0.0000 C   0  0
    0.6632  -13.3705    0.0000 C   0  0
    0.6677  -14.1955    0.0000 C   0  0
    1.3858  -14.6049    0.0000 C   0  0
    2.1009  -14.1834    0.0000 C   0  0
    2.0929  -13.3598    0.0000 C   0  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
 22 23  1  0
 11 12  2  0
 23 24  2  0
  6  1  1  0
 24 25  1  0
 12 13  1  0
 25 26  2  0
 26 28  1  0
 27 23  1  0
  1  2  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
 14 15  1  0
 31 32  1  0
 32 27  2  0
  3  4  2  0
 15 16  1  0
 33 34  2  0
  7  8  1  0
 34 35  1  0
 16 17  2  0
 35 36  2  0
 36 37  1  0
 17 18  1  0
 37 38  2  0
 38 33  1  0
 26 33  1  0
M  END

><pIC50 value against TTDC00006>
6.82681373158773

><pIC50 value against TTDC00139>
7.82390874094432

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -4.8127  -17.3837    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8139  -18.2117    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1000  -18.6272    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1020  -16.9730    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3829  -17.3798    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3818  -18.2075    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6649  -18.6210    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9486  -18.2033    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9536  -17.3724    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6710  -16.9672    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5239  -16.9739    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.5254  -18.6257    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.2402  -18.2097    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2390  -17.3849    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6758  -16.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9626  -15.7228    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2493  -16.1374    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2637  -14.4866    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9733  -14.9027    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5409  -14.8928    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5406  -15.7174    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1688  -16.1299    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8827  -15.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8783  -14.8866    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1640  -14.4823    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1599  -13.6570    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8734  -13.2386    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5529  -13.2455    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8693  -12.4131    0.0000 C   0  0  0  0  0  0           0  0  0
 11 14  1  0     0  0
  6  7  1  0     0  0
 10 15  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  1 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 26 28  2  0     0  0
  3  6  2  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDC00006>
5.44369749923271

><pIC50 value against TTDC00139>
6.95860731484177

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -7.6919  -33.0491    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.6906  -33.8775    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9821  -34.2908    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9801  -32.6360    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2566  -33.0451    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2556  -33.8733    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5389  -34.2847    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.8229  -33.8690    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8280  -33.0377    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5452  -32.6301    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.4077  -32.6369    0.0000 O   0  0  0  0  0  0           0  0  0
   -8.4062  -34.2894    0.0000 O   0  0  0  0  0  0           0  0  0
   -9.1230  -33.8754    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.1242  -33.0503    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5498  -31.8043    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8370  -31.3874    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1241  -31.7999    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1385  -30.1483    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8478  -30.5669    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4160  -30.5570    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4156  -31.3820    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7021  -31.7924    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9885  -31.3790    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9929  -30.5508    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7070  -30.1442    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7109  -29.3184    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9978  -28.9020    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4280  -28.9089    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0019  -28.0762    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2888  -27.6599    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2927  -26.8341    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5796  -26.4178    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  1 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 26 28  2  0     0  0
  3  6  2  0     0  0
 27 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 10 15  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00006>
5.14266750356873

><pIC50 value against TTDC00139>
6.88605664769316

$$$$

  CDK    12/20/10,14:45

 41 46  0  0  0  0  0  0  0  0999 V2000
    7.7542   -1.3458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3958   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5292    0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7833   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8833   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1208   -0.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6500   -0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3958   -2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6125   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6125   -2.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4708   -0.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2333    2.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0833    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2958    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8958   -0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7083   -1.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833   -1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4708    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4708    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8958   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8292    2.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5875    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5917   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8250    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8250    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8958    1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1458    0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417   -0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167   -0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0 
  3 11  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  2  2  0  0  0  0 
  6  8  1  0  0  0  0 
  7  3  1  0  0  0  0 
  8  2  1  0  0  0  0 
  9  3  2  0  0  0  0 
 10 12  1  0  0  0  0 
 11 21  2  0  0  0  0 
 12 26  2  0  0  0  0 
 13  1  1  0  0  0  0 
 14 24  1  0  0  0  0 
 15 14  1  0  0  0  0 
 16  4  1  0  0  0  0 
 17  5  1  0  0  0  0 
 18  1  2  0  0  0  0 
 19  1  2  0  0  0  0 
 20  1  1  0  0  0  0 
 21 23  1  0  0  0  0 
 22  7  2  0  0  0  0 
 23 13  1  0  0  0  0 
 24 17  1  0  0  0  0 
 25 14  2  0  0  0  0 
 26 30  1  0  0  0  0 
 27 16  2  0  0  0  0 
 28 35  1  0  0  0  0 
 29  6  1  0  0  0  0 
 30 23  2  0  0  0  0 
 31 15  1  0  0  0  0 
 32 15  1  0  0  0  0 
 33 16  1  0  0  0  0 
 34 29  1  0  0  0  0 
 35 32  1  0  0  0  0 
 36 31  1  0  0  0  0 
 37 20  1  0  0  0  0 
 38 20  2  0  0  0  0 
 39 38  1  0  0  0  0 
 40 37  2  0  0  0  0 
 41 40  1  0  0  0  0 
 41 39  2  0  0  0  0 
 12 11  1  0  0  0  0 
  7 10  1  0  0  0  0 
  6  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 28 36  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.55129368009492

><pIC50 value against TTDC00139>
6.04287180232319

$$$$

  CDK    9/16/09,9:56

 32 36  0  0  0  0  0  0  0  0999 V2000
   10.4497  -14.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1662  -14.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1633  -13.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4479  -13.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7349  -14.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7316  -13.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466  -13.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647  -13.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9520  -14.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6387  -13.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0200  -14.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0189  -13.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024  -13.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5455  -11.0961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3573   -9.6610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 11 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
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 16 17  2  0  0  0  0 
  7  8  2  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
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  1  2  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  1  1  0  0  0  0 
 16 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  2  0  0  0  0 
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 29 30  1  0  0  0  0 
  8 10  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
 27 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.55284196865778

><pIC50 value against TTDC00139>
8

$$$$

  SciTegic01161211222D

 37 40  0  0  0  0            999 V2000
    0.0277   -1.5958    0.0000 C   0  0
    0.0266   -2.4232    0.0000 C   0  0
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    3.6306   -0.2715    0.0000 C   0  0
    4.1801    0.3451    0.0000 C   0  0
    3.7621    1.0577    0.0000 N   0  0
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    6.3561   -2.7402    0.0000 C   0  0
    7.1779   -2.8221    0.0000 C   0  0
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   -0.6875   -2.8333    0.0000 O   0  0
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   -2.8230   -4.0708    0.0000 C   0  0
    4.8603   -1.1582    0.0000 O   0  0
  5  4  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
 10  5  1  0
 21 22  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
  2  3  1  0
 24 25  2  0
 25 20  1  0
 11 12  1  0
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 13 14  2  0
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 27 28  1  0
  3  6  2  0
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 29 30  1  0
  1  2  2  0
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 32 33  1  0
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 33 34  1  0
 16 12  2  0
 31 35  1  0
  7  8  2  0
 35 36  1  0
 14 17  1  0
 18 37  2  0
M  END

><pIC50 value against TTDC00006>
5.85387196432176

><pIC50 value against TTDC00139>
9

$$$$

  SciTegic07111214002D

 33 35  0  0  0  0            999 V2000
   11.3777    1.0459    0.0000 C   0  0
   11.3766    0.2185    0.0000 N   0  0
   12.0914   -0.1944    0.0000 C   0  0
   12.0896    1.4586    0.0000 C   0  0
   12.8050    1.0495    0.0000 N   0  0
   12.8052    0.2185    0.0000 C   0  0
   13.5957   -0.0381    0.0000 N   0  0
   14.0840    0.6344    0.0000 C   0  0
   13.5952    1.3063    0.0000 C   0  0
   10.6632    1.4582    0.0000 C   0  0
   12.0916   -1.0194    0.0000 N   0  0
   11.4225   -1.5012    0.0000 C   0  0
   14.0766    1.9750    0.0000 C   0  0
   14.8970    1.9745    0.0000 C   0  0
   15.1485    2.7602    0.0000 N   0  0
   14.4789    3.2423    0.0000 N   0  0
   13.8137    2.7544    0.0000 C   0  0
   10.6351   -1.2432    0.0000 C   0  0
   10.1475   -1.9087    0.0000 C   0  0
   10.6297   -2.5781    0.0000 N   0  0
   11.4154   -2.3263    0.0000 S   0  0
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   16.2563   -0.7813    0.0000 Cl  0  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
 19 22  1  0
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 22 23  1  0
  3 11  1  0
 23 24  1  0
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 13 14  1  0
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  3  6  1  0
 25 30  1  0
  1  2  1  0
 29 31  1  0
  5  4  1  0
 29 32  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic11161115462D

 29 33  0  0  0  0            999 V2000
   21.7329  -10.1803    0.0000 C   0  0
   21.7318  -11.0075    0.0000 N   0  0
   22.4462  -11.4203    0.0000 C   0  0
   22.4445   -9.7675    0.0000 C   0  0
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   23.1594  -11.0029    0.0000 C   0  0
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   24.4307  -10.5897    0.0000 C   0  0
   23.9449   -9.9216    0.0000 C   0  0
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   24.9820   -8.8832    0.0000 C   0  0
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   24.1972   -7.8033    0.0000 N   0  0
   23.7125   -8.4708    0.0000 C   0  0
   22.4483  -12.2453    0.0000 N   0  0
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   20.3039  -10.1807    0.0000 C   0  0
   19.5912   -9.7642    0.0000 C   0  0
   18.8774  -10.1763    0.0000 C   0  0
   18.8772  -11.0022    0.0000 C   0  0
   19.5969  -11.4142    0.0000 C   0  0
   20.3078  -10.9997    0.0000 C   0  0
   18.1635  -11.4159    0.0000 F   0  0
 14 10  2  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  2  0
  2  3  2  0
 24 25  1  0
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 25 26  2  0
 11 12  2  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
 13 14  1  0
 26 29  1  0
M  END

><pIC50 value against TTDC00006>
7.07058107428571

><pIC50 value against TTDC00139>
6.88941028970075

$$$$

          11280715502D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
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    5.0546   -4.0322    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.2297   -5.4567    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.5797   -5.4567    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9901   -4.7403    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8151   -4.7403    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4650   -6.1731    0.0000 N   0  0  0  0  0  0           0  0  0
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  1  2  2  0     0  0
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 13 14  1  0     0  0
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 16 17  1  0     0  0
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 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 16 21  1  0     0  0
 15 18  1  0     0  0
  8 12  1  0     0  0
 22 23  1  0     0  0
  7 22  1  0     0  0
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 26 27  1  0     0  0
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 24 28  1  0     0  0
 29 30  1  0     0  0
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 31 32  1  0     0  0
 28 29  1  0     0  0
 11 25  1  0     0  0
M  END

><pIC50 value against TTDC00006>
8.22184874961636

><pIC50 value against TTDC00139>
7.20065945054642

$$$$

  Mrv0541 04051115152D          

 38 42  0  0  0  0            999 V2000
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    3.6398   -2.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6398    4.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    4.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0687    5.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
M  END

><pIC50 value against TTDC00006>
7

><pIC50 value against TTDC00139>
7

$$$$

  SciTegic12131016252D

 35 38  0  0  0  0            999 V2000
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 32 35  1  0
M  END

><pIC50 value against TTDC00006>
6.23210238398191

><pIC50 value against TTDC00139>
7.18045606445813

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
    6.8836  -26.4477    0.0000 C   0  0
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   10.3708  -26.0759    0.0000 C   0  0
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   11.1989  -27.5294    0.0000 C   0  0
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M  END

><pIC50 value against TTDC00006>
5.6675615400844

><pIC50 value against TTDC00139>
7.79588001734407

$$$$

  SciTegic01181116592D

 32 36  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  Mrv0541 04051115152D          

 32 35  0  0  0  0            999 V2000
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   -1.3485    5.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

><pIC50 value against TTDC00006>
8.22184874961636

><pIC50 value against TTDC00139>
5.85387196432176

$$$$

  SciTegic01161211233D

 29 33  0  0  0  0            999 V2000
   -1.8436    1.5974    0.0000 C   0  0
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M  END

><pIC50 value against TTDC00006>
6.79588001734407

><pIC50 value against TTDC00139>
5.69897000433602

$$$$

  SciTegic01161211252D

 33 37  0  0  0  0            999 V2000
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 27 29  1  0
 13 14  2  0
 29 30  1  0
 29 31  1  0
 14 15  1  0
 29 32  1  0
  3  4  2  0
 17 33  1  0
M  END

><pIC50 value against TTDC00006>
7.19382002601611

><pIC50 value against TTDC00139>
7.67778070526608

$$$$

  SciTegic12131016252D

 32 35  0  0  0  0            999 V2000
   11.7694    2.6500    0.0000 C   0  0
   11.7682    1.8227    0.0000 N   0  0
   12.4831    1.4098    0.0000 C   0  0
   13.1995    1.8231    0.0000 C   0  0
   13.1966    2.6537    0.0000 C   0  0
   12.4813    3.0628    0.0000 N   0  0
   11.0548    3.0624    0.0000 N   0  0
   10.3405    2.6497    0.0000 C   0  0
   12.4847    0.5870    0.0000 C   0  0
   11.7685    0.1753    0.0000 C   0  0
   11.7680   -0.6490    0.0000 C   0  0
   12.4829   -1.0625    0.0000 C   0  0
   13.1998   -0.6457    0.0000 N   0  0
   13.1969    0.1772    0.0000 C   0  0
   13.9103    0.5915    0.0000 O   0  0
   14.6258    0.1807    0.0000 C   0  0
   14.6243   -0.6428    0.0000 C   0  0
   15.3389   -1.0534    0.0000 C   0  0
   16.0534   -0.6390    0.0000 C   0  0
   16.0486    0.1902    0.0000 C   0  0
   15.3334    0.5971    0.0000 C   0  0
   16.7694   -1.0488    0.0000 N   0  0
   15.3274    1.4221    0.0000 C   0  0
   16.7726   -1.8738    0.0000 C   0  0
   17.4886   -2.2836    0.0000 C   0  0
   16.0597   -2.2890    0.0000 O   0  0
   17.4879   -3.1094    0.0000 C   0  0
   18.2031   -3.5191    0.0000 C   0  0
   18.9170   -3.1038    0.0000 C   0  0
   18.9111   -2.2746    0.0000 C   0  0
   18.1954   -1.8686    0.0000 C   0  0
   18.2059   -4.3441    0.0000 Cl  0  0
  3  4  2  0
 15 16  1  0
  7  8  1  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
M  END

><pIC50 value against TTDC00006>
5.81079051041769

><pIC50 value against TTDC00139>
6.36653154442041

$$$$

  Mrv0541 04051115152D          

 23 26  0  0  0  0            999 V2000
   12.9693    2.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7762    2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3283    3.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0733    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2887    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2887    5.0295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0733    5.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5582    4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3832    4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8682    5.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6528    5.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3673    5.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0817    5.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0817    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3673    3.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6528    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8682    3.9495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0312    1.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8381    1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0931    0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7341    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4791    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END

><pIC50 value against TTDC00006>
8.22914798835786

><pIC50 value against TTDC00139>
6.74472749489669

$$$$

  SciTegic01161211233D

 29 33  0  0  0  0            999 V2000
   12.1422  -13.0819    0.0000 C   0  0
   12.1410  -13.9100    0.0000 C   0  0
   12.8565  -14.3232    0.0000 C   0  0
   13.5735  -13.9095    0.0000 C   0  0
   13.5706  -13.0783    0.0000 C   0  0
   12.8547  -12.6687    0.0000 C   0  0
   14.2842  -12.6627    0.0000 C   0  0
   15.0436  -12.9950    0.0000 N   0  0
   14.3712  -11.8405    0.0000 S   0  0
   15.1782  -11.6658    0.0000 C   0  0
   15.5913  -12.3780    0.0000 C   0  0
   16.4101  -12.3764    0.0000 C   0  0
   16.8221  -11.6641    0.0000 C   0  0
   16.4089  -10.9519    0.0000 C   0  0
   15.5839  -10.9519    0.0000 C   0  0
   11.4257  -14.3223    0.0000 N   0  0
   10.7109  -13.9088    0.0000 C   0  0
   10.7120  -13.0833    0.0000 N   0  0
    9.9981  -12.6700    0.0000 C   0  0
    9.2817  -13.0823    0.0000 C   0  0
    9.2837  -13.9122    0.0000 C   0  0
    9.9982  -14.3219    0.0000 N   0  0
    8.5698  -14.3271    0.0000 N   0  0
    7.8559  -13.9153    0.0000 C   0  0
    7.7660  -13.0999    0.0000 C   0  0
    6.9599  -12.9290    0.0000 C   0  0
    6.5482  -13.6428    0.0000 N   0  0
    7.0998  -14.2549    0.0000 N   0  0
    6.7390  -12.1270    0.0000 C   0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
 10 11  2  0
 21 22  2  0
 22 17  1  0
  4  5  1  0
 21 23  1  0
 23 24  1  0
  2  3  1  0
 24 25  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  5  7  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 10 15  1  0
 26 29  1  0
M  END

><pIC50 value against TTDC00006>
6.43179827593301

><pIC50 value against TTDC00139>
5.15490195998574

$$$$

  CDK    9/16/09,9:56

 30 34  0  0  0  0  0  0  0  0999 V2000
   -1.0630   -6.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -6.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -5.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -5.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -6.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -5.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -5.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -6.7278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -6.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3623   -5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -5.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -6.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -6.7395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548   -4.6841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676   -3.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988   -3.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -3.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792   -2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -5.6336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -6.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -6.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -6.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -5.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -5.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0 
 11 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 24  1  0  0  0  0 
  5  1  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 10  2  0  0  0  0 
 25 30  1  0  0  0  0 
 26 27  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 
M  END

><pIC50 value against TTDC00006>
8.45593195564972

><pIC50 value against TTDC00139>
7.82390874094432

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
    6.8819  -23.6333    0.0000 C   0  0
    6.8807  -24.4607    0.0000 C   0  0
    7.5956  -24.8735    0.0000 C   0  0
    7.5938  -23.2205    0.0000 C   0  0
    8.3091  -23.6297    0.0000 C   0  0
    8.3094  -24.4607    0.0000 C   0  0
    9.0999  -24.7173    0.0000 N   0  0
    9.5882  -24.0448    0.0000 N   0  0
    9.0994  -23.3727    0.0000 C   0  0
    9.5190  -22.6634    0.0000 C   0  0
   10.3440  -22.6722    0.0000 C   0  0
   10.7641  -21.9621    0.0000 C   0  0
   11.5863  -21.9752    0.0000 C   0  0
   12.0063  -21.2660    0.0000 C   0  0
   11.6013  -20.5462    0.0000 C   0  0
   10.7721  -20.5400    0.0000 C   0  0
   10.3558  -21.2499    0.0000 C   0  0
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    4.0240  -23.6340    0.0000 C   0  0
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    2.7213  -23.9139    0.0000 C   0  0
    3.1340  -24.6283    0.0000 C   0  0
    3.9409  -24.4565    0.0000 S   0  0
   12.8312  -21.2752    0.0000 N   0  0
   13.2516  -20.5654    0.0000 C   0  0
   14.0766  -20.5745    0.0000 N   0  0
   12.8471  -19.8464    0.0000 O   0  0
   14.4764  -21.2927    0.0000 C   0  0
   15.2977  -21.3038    0.0000 C   0  0
   15.7219  -20.5958    0.0000 N   0  0
   15.3187  -19.8750    0.0000 C   0  0
   14.4911  -19.8621    0.0000 C   0  0
   16.5468  -20.6081    0.0000 C   0  0
  7  8  1  0
  1 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  2  0
  9 10  1  0
  2 22  1  0
  5  6  1  0
 20 23  1  0
 23 24  2  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 12 13  2  0
 14 28  1  0
  3  6  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 29 31  2  0
 30 32  1  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 30 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 17 12  1  0
 34 37  1  0
M  END

><pIC50 value against TTDC00006>
7.88605664769316

><pIC50 value against TTDC00139>
7.33724216831843

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.6707  -17.0053    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6695  -17.8332    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3834  -18.2486    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3815  -16.5945    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1005  -17.0012    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1016  -17.8291    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8185  -18.2426    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5302  -17.8248    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5252  -16.9939    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8124  -16.5887    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9549  -16.5954    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9535  -18.2472    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2386  -17.8312    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2399  -17.0065    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8077  -15.7633    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.2295  -15.7589    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2151  -14.1081    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5055  -14.5241    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9379  -14.5143    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.3661  -15.3359    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3617  -14.5080    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6474  -14.1038    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6433  -13.2784    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3568  -12.8600    0.0000 N   0  0  0  0  0  0           0  0  0
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    8.3527  -12.0346    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0662  -11.6207    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 10 15  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
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 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
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 18 19  2  0     0  0
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 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
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 23 24  2  0     0  0
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 25 20  2  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 26 28  2  0     0  0
  3  6  2  0     0  0
 27 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDC00006>
5.82390874094432

><pIC50 value against TTDC00139>
7.33724216831843

$$$$

  CDK    6/4/10,11:41

 44 49  0  0  0  0  0  0  0  0999 V2000
   18.5361  -16.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5349  -17.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2497  -17.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2479  -16.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9633  -16.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9641  -17.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6794  -17.7550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3944  -17.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3896  -16.5102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6737  -16.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8201  -17.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1060  -17.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8215  -16.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8213  -15.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6694  -15.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3816  -14.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0937  -15.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8055  -14.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8015  -14.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0799  -13.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3710  -14.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5118  -13.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2677  -13.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5926  -12.7954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.3984  -12.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8150  -13.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6395  -13.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0484  -12.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6267  -11.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8036  -11.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3912  -17.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6770  -17.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9622  -17.7578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2539  -17.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5412  -17.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5363  -18.5747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2503  -18.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9692  -18.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8199  -18.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6520  -13.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6429  -12.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9239  -12.4077    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3528  -12.3919    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6375  -11.9833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 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 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 21 40  1  0  0  0  0 
  4  1  1  0  0  0  0 
 40 41  1  0  0  0  0 
 19 20  1  0  0  0  0 
 41 42  1  0  0  0  0 
  9 10  2  0  0  0  0 
 41 43  1  0  0  0  0 
 20 21  2  0  0  0  0 
 41 44  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.53760200210104

><pIC50 value against TTDC00139>
6.2839966563652

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   17.6363   -6.1538    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3556   -5.7403    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3524   -4.9093    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6343   -4.5005    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9233   -5.7409    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9257   -4.9109    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2093   -4.4956    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4900   -4.9092    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4915   -5.7423    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2086   -6.1538    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6311   -3.6755    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3440   -3.2603    0.0000 N   0  0  0  0  0  0           0  0  0
   16.9151   -3.2657    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7779   -6.1564    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7798   -6.9814    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7828   -8.6301    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4987   -8.2115    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4937   -7.3888    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0668   -8.2184    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0631   -7.3972    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3512   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6425   -7.4061    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6502   -8.2305    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3627   -8.6323    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9399   -8.6499    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2276   -8.2443    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 11 13  2  0     0  0
  2  3  1  0     0  0
  9 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
 15 20  2  0     0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00006>
5.08092190762393

><pIC50 value against TTDC00139>
6.88605664769316

$$$$

  SciTegic07061118172D

 32 35  0  0  0  0            999 V2000
   25.6944  -18.0791    0.0000 C   0  0
   25.6932  -18.9065    0.0000 N   0  0
   26.4081  -19.3194    0.0000 C   0  0
   27.1245  -18.9060    0.0000 N   0  0
   27.1216  -18.0755    0.0000 C   0  0
   26.4063  -17.6664    0.0000 C   0  0
   27.8315  -17.6616    0.0000 C   0  0
   28.5478  -18.0731    0.0000 C   0  0
   28.5365  -16.4231    0.0000 C   0  0
   27.8271  -16.8400    0.0000 C   0  0
   29.2576  -16.8328    0.0000 C   0  0
   29.2560  -17.6565    0.0000 C   0  0
   30.0389  -17.9126    0.0000 N   0  0
   30.5245  -17.2471    0.0000 N   0  0
   30.0415  -16.5798    0.0000 C   0  0
   30.2980  -15.7957    0.0000 N   0  0
   26.4079  -20.1444    0.0000 N   0  0
   24.9798  -17.6668    0.0000 N   0  0
   24.9823  -16.8410    0.0000 C   0  0  1  0  0  0
   24.2719  -16.4288    0.0000 C   0  0
   23.5551  -16.8379    0.0000 C   0  0
   23.5533  -17.6639    0.0000 C   0  0  1  0  0  0
   24.2683  -18.0807    0.0000 C   0  0
   22.8375  -18.0741    0.0000 N   0  0
   22.1244  -17.6593    0.0000 C   0  0
   21.4086  -18.0696    0.0000 O   0  0
   22.1270  -16.8343    0.0000 O   0  0
   20.6954  -17.6548    0.0000 C   0  0
   19.9797  -18.0650    0.0000 C   0  0
   20.6980  -16.8298    0.0000 C   0  0
   19.9750  -17.2417    0.0000 C   0  0
   25.6979  -16.4303    0.0000 C   0  0
 15 11  1  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 18 19  1  0
 11  9  1  0
  4  5  1  0
  9 10  2  0
 10  7  1  0
  5  7  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 11 12  2  0
 22 24  1  1
  2  3  1  0
 24 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 25 27  2  0
  1  2  2  0
 26 28  1  0
  3  4  2  0
 28 29  1  0
 12 13  1  0
 28 30  1  0
 13 14  1  0
 28 31  1  0
 14 15  2  0
 19 32  1  1
M  END

><pIC50 value against TTDC00006>
5.7

><pIC50 value against TTDC00139>
7.3

$$$$

          02060813462D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    9.8460    1.2993    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1324    0.8822    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1398    0.0524    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8571   -0.3524    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5627    0.8907    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5619    0.0612    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3505   -0.1958    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8388    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3530    1.1466    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5551    1.9501    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3520    2.1768    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6632    0.4787    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1537   -0.1889    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9366    0.0687    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1473    1.1443    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9307    0.8922    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5385    1.4440    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3643    2.2480    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5769    2.4972    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9723    1.9437    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9542   -0.9931    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5542    2.9803    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3512    3.2069    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9594    3.5572    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  8 12  2  0     0  0
 12 13  1  0     0  0
  5  1  1  0     0  0
  2  3  1  0     0  0
 13 14  1  0     0  0
 14 16  1  0     0  0
 15 12  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  6  1  0     0  0
 13 21  2  0     0  0
  9 10  2  0     0  0
 11 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 22 24  1  0     0  0
M  END

><pIC50 value against TTDC00006>
5.63827216398241

><pIC50 value against TTDC00139>
5.67778070526608

$$$$

          11280715502D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    8.6858   -7.5630    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9310   -7.8989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3520   -8.0452    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7743   -6.7449    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4800   -7.6683    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9936   -7.0021    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4800   -6.3317    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2648   -6.5916    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2648   -7.4165    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1686   -7.0021    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9333   -4.8570    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7582   -4.8570    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1686   -5.5692    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7582   -6.2856    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9333   -6.2856    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5187   -7.0021    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6937   -7.0021    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2833   -6.2856    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6937   -5.5692    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5187   -5.5692    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4584   -6.2856    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0438   -5.5692    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2188   -5.5692    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1916   -4.8570    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2561   -4.1448    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4311   -4.1448    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0165   -4.8570    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4311   -5.5692    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2561   -5.5692    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6665   -4.8570    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2833   -7.7142    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4584   -7.7142    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5249   -6.4048    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6135   -5.5867    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3641   -5.2508    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0303   -5.7330    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9459   -6.5553    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1911   -6.8912    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4527   -4.4285    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  5  9  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
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 25 26  1  0     0  0
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 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
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 31 32  1  0     0  0
 17 31  1  0     0  0
 10 14  1  0     0  0
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 33 34  2  0     0  0
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 35 36  2  0     0  0
 36 37  1  0     0  0
 37 38  2  0     0  0
 33 38  1  0     0  0
 35 39  1  0     0  0
  4 33  1  0     0  0
M  END

><pIC50 value against TTDC00006>
6.32605800136591

><pIC50 value against TTDC00139>
6.4672456210075

$$$$

  SciTegic01161211233D

 26 30  0  0  0  0            999 V2000
   21.4339    0.2757    0.0000 C   0  0
   21.4327   -0.5536    0.0000 C   0  0
   22.1494   -0.9675    0.0000 C   0  0
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   23.6664    1.5190    0.0000 S   0  0
   24.4747    1.6941    0.0000 C   0  0
   24.8885    0.9807    0.0000 C   0  0
   25.7086    0.9823    0.0000 C   0  0
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   20.7163   -0.9666    0.0000 N   0  0
   20.0003   -0.5525    0.0000 C   0  0
   20.0014    0.2744    0.0000 N   0  0
   19.2864    0.6884    0.0000 C   0  0
   18.5689    0.2754    0.0000 N   0  0
   19.2865   -0.9661    0.0000 C   0  0
   18.5715   -0.5568    0.0000 C   0  0
   17.9610   -1.1103    0.0000 C   0  0
   18.2989   -1.8619    0.0000 C   0  0
   19.1180   -1.7727    0.0000 S   0  0
   20.7176    0.6891    0.0000 F   0  0
  1  2  2  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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  2 16  1  0
  3  4  2  0
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 18 19  1  0
 10  9  1  0
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  4  5  1  0
  2  3  1  0
  5  6  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  6  1  1  0
  1 26  1  0
M  END

><pIC50 value against TTDC00006>
5.39794000867204

><pIC50 value against TTDC00139>
6.53760200210104

$$$$

  SciTegic05311213042D

 36 41  0  0  0  0            999 V2000
    0.9563   -4.7481    0.0000 C   0  0
   -2.7606   -6.5762    0.0000 C   0  0
   -2.7817   -7.4037    0.0000 C   0  0
   -2.0766   -7.8288    0.0000 C   0  0
   -1.3501   -7.4372    0.0000 C   0  0
   -1.3334   -6.6061    0.0000 C   0  0
   -2.0393   -6.1804    0.0000 C   0  0
   -0.6108   -6.2045    0.0000 C   0  0
    0.0626   -6.6898    0.0000 C   0  0
    0.7302   -6.2018    0.0000 C   0  0
    0.4706   -5.4173    0.0000 N   0  0
   -0.3544   -5.4189    0.0000 N   0  0
    0.0658   -7.5148    0.0000 C   0  0
   -0.6484   -7.9241    0.0000 C   0  0
   -0.6455   -8.7484    0.0000 C   0  0
    0.0718   -9.1613    0.0000 N   0  0
    0.7812   -7.9164    0.0000 C   0  0
    0.7899   -8.7360    0.0000 C   0  0
    1.5722   -8.9843    0.0000 N   0  0
    2.0442   -8.3152    0.0000 C   0  0
    1.5583   -7.6565    0.0000 C   0  0
   -3.5017   -7.7968    0.0000 N   0  0
   -3.5212   -8.6216    0.0000 C   0  0
   -4.2458   -9.0195    0.0000 N   0  0
   -2.8207   -9.0532    0.0000 O   0  0
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    0.6204   -3.9946    0.0000 C   0  0
    1.0325   -3.2799    0.0000 O   0  0
    0.4802   -2.6671    0.0000 C   0  0
   -0.2733   -3.0030    0.0000 C   0  0
   -0.1867   -3.8234    0.0000 C   0  0
  9 13  1  0
  4  5  2  0
 13 14  2  0
 14 15  1  0
  5  6  1  0
 15 16  2  0
 16 18  1  0
 17 13  1  0
 17 18  2  0
  6  7  2  0
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  6  8  1  0
 18 19  1  0
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  3 22  1  0
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 32 33  1  0
 32 36  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END

><pIC50 value against TTDC00006>
5.20795868928792

><pIC50 value against TTDC00139>
7.01322826573375

$$$$

  SciTegic01161211252D

 29 32  0  0  0  0            999 V2000
   13.5260  -25.0001    0.0000 C   0  0
   13.5229  -25.8276    0.0000 C   0  0
   14.2349  -26.2422    0.0000 N   0  0
   14.9551  -25.8304    0.0000 C   0  0
   14.9539  -24.9993    0.0000 N   0  0
   14.2366  -24.5889    0.0000 C   0  0
   15.6690  -26.2438    0.0000 N   0  0
   16.3840  -25.8323    0.0000 C   0  0
   17.0956  -26.2507    0.0000 C   0  0
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   17.0927  -24.6007    0.0000 C   0  0
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   14.2346  -23.7639    0.0000 C   0  0
   14.9023  -23.2768    0.0000 S   0  0
   14.6457  -22.4925    0.0000 C   0  0
   13.8205  -22.4948    0.0000 N   0  0
   13.5675  -23.2800    0.0000 C   0  0
   12.8477  -23.6832    0.0000 C   0  0
   18.5261  -24.6016    0.0000 N   0  0
   19.2372  -25.0166    0.0000 C   0  0
   19.9496  -24.6076    0.0000 C   0  0
   19.9539  -23.7823    0.0000 N   0  0
   19.2395  -23.3675    0.0000 C   0  0
   18.5210  -23.7781    0.0000 C   0  0
   20.6698  -23.3725    0.0000 C   0  0
   21.3829  -23.7842    0.0000 O   0  0
   20.6731  -22.5441    0.0000 C   0  0
   15.1289  -21.8238    0.0000 C   0  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 11 20  1  0
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  2  3  1  0
 10 11  2  0
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 11 12  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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  6  1  1  0
 23 26  1  0
 12 13  2  0
 13  8  1  0
 26 27  2  0
 26 28  1  0
  1  2  2  0
 16 29  1  0
M  END

><pIC50 value against TTDC00006>
8.08618614761628

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  CDK    9/16/09,10:6

 35 39  0  0  0  0  0  0  0  0999 V2000
   -4.2154   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065   -0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -0.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399    2.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922    1.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5056   -5.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0 
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 13 11  1  0  0  0  0 
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 11 12  1  0  0  0  0 
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 12 10  2  0  0  0  0 
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 13 14  2  0  0  0  0 
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 14 15  1  0  0  0  0 
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 33 34  1  0  0  0  0 
  3 29  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 35  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.60205999132796

><pIC50 value against TTDC00139>
7.10237290870956

$$$$

  Mrv0541 04051115152D          

 35 39  0  0  0  0            999 V2000
    0.4677   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677   -1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -1.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  2  0  0  0  0
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 20 21  1  0  0  0  0
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 12 13  1  0  0  0  0
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 13 18  2  0  0  0  0
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 20 24  1  0  0  0  0
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 25 24  1  0  0  0  0
 19 22  1  0  0  0  0
 23 22  1  0  0  0  0
M  END

><pIC50 value against TTDC00006>
6.43062609038495

><pIC50 value against TTDC00139>
7.74472749489669

$$$$

          11280715542D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    4.5250   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -1.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6917   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.2417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.5708   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  1  1  0     0  0
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 10  1  1  0     0  0
 11 14  2  0     0  0
 12  2  2  0     0  0
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 15  8  1  0     0  0
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 21  8  1  0     0  0
 22 21  2  0     0  0
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 26 11  1  0     0  0
 27 23  1  0     0  0
 28 20  1  0     0  0
 29 19  1  0     0  0
 30 32  1  0     0  0
 31 18  1  0     0  0
 32 40  1  0     0  0
 33 14  1  0     0  0
 34 37  1  0     0  0
 35 31  1  0     0  0
 36 33  2  0     0  0
 25 37  1  6     0  0
 38 36  1  0     0  0
 39 25  1  0     0  0
 40 28  1  0     0  0
 41 29  1  0     0  0
 20 15  2  0     0  0
 12 22  1  0     0  0
  7  9  1  0     0  0
 39 35  1  0     0  0
 23 38  2  0     0  0
M  END

><pIC50 value against TTDC00006>
7.0268721464003

><pIC50 value against TTDC00139>
9

$$$$

          02060813462D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
   16.5814    1.6451    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8676    1.2279    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8751    0.3978    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5924   -0.0072    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2983    1.2364    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2976    0.4066    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0865    0.1495    0.0000 N   0  0  0  0  0  0           0  0  0
   18.5749    0.8204    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0889    1.4924    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3231    2.2873    0.0000 N   0  0  0  0  0  0           0  0  0
   19.1288    2.4822    0.0000 O   0  0  0  0  0  0           0  0  0
   19.3997    0.8242    0.0000 C   0  0  0  0  0  0           0  0  0
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   20.6733    0.4141    0.0000 N   0  0  0  0  0  0           0  0  0
   19.8840    1.4901    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6675    1.2379    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2757    1.7898    0.0000 C   0  0  0  0  0  0           0  0  0
   21.1014    2.5941    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3137    2.8434    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7089    2.2897    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5224   -0.5784    0.0000 O   0  0  0  0  0  0           0  0  0
   21.7142    3.1522    0.0000 Br  0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
  1  2  2  0     0  0
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  5  1  1  0     0  0
  2  3  1  0     0  0
 13 14  1  0     0  0
 14 16  1  0     0  0
 15 12  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  6  1  0     0  0
 13 21  2  0     0  0
  9 10  2  0     0  0
 18 22  1  0     0  0
M  END

><pIC50 value against TTDC00006>
6.22184874961636

><pIC50 value against TTDC00139>
6.04575749056067

$$$$

          11280715542D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    5.5292   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7000   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -2.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2417   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.2292   -2.2167    0.0000 N   0  0  0  0  0  0           0  0  0
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   12.5500   -3.8667    0.0000 F   0  0  0  0  0  0           0  0  0
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   10.0833   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2417   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.9000   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
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 11  2  2  0     0  0
 12 14  1  0     0  0
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 17  8  1  0     0  0
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 25 16  1  0     0  0
 26 15  1  0     0  0
 27 23  1  0     0  0
 28 33  1  0     0  0
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 30 32  2  0     0  0
 31 28  1  0     0  0
 32 20  1  0     0  0
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 36 24  1  0     0  0
 37 34  1  0     0  0
 38 26  1  0     0  0
 16 13  2  0     0  0
 19 11  1  0     0  0
  7  9  1  0     0  0
 23 35  2  0     0  0
M  END

><pIC50 value against TTDC00006>
7.18708664335714

><pIC50 value against TTDC00139>
9

$$$$

  SciTegic12201110432D

 31 35  0  0  0  0            999 V2000
    0.0665    4.5057    0.0000 F   0  0
   -0.1884    3.7211    0.0000 C   0  0
    0.3636    3.1080    0.0000 C   0  0
    0.1087    2.3234    0.0000 C   0  0
   -0.6983    2.1518    0.0000 C   0  0
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 22 23  1  0
 28 23  1  0
 24 23  1  0
 24 25  1  0
 25 26  1  0
 27 26  1  0
 27 28  1  0
 29 30  2  0
 30 31  1  0
M  END

><pIC50 value against TTDC00006>
8

><pIC50 value against TTDC00139>
7.1249387366083

$$$$

  CDK    9/16/09,10:6

 42 46  0  0  0  0  0  0  0  0999 V2000
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 40 41  1  0  0  0  0 
 36 41  2  0  0  0  0 
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  9 36  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.46852108295774

><pIC50 value against TTDC00139>
5.46852108295775

$$$$

  SciTegic01161211212D

 25 28  0  0  0  0            999 V2000
   15.3618   -4.3156    0.0000 C   0  0
   15.9144   -4.9273    0.0000 C   0  0
   16.6699   -4.5947    0.0000 C   0  0
   16.5858   -3.7732    0.0000 N   0  0
   15.7783   -3.6008    0.0000 N   0  0
   17.2016   -3.2206    0.0000 C   0  0
   15.9185   -5.7491    0.0000 C   0  0
   15.2037   -6.1676    0.0000 C   0  0
   15.2080   -6.9926    0.0000 C   0  0
   15.9267   -7.4000    0.0000 N   0  0
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   16.6386   -6.9765    0.0000 C   0  0
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   17.4125   -5.9011    0.0000 C   0  0
   18.7192   -6.5523    0.0000 C   0  0
   19.1374   -7.2675    0.0000 C   0  0
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   20.3557   -5.1141    0.0000 C   0  0
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  2  3  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
  3  4  1  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
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 21 16  1  0
 14 16  1  0
 11  7  1  0
 20 22  1  0
  2  7  1  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
  5  1  2  0
 23 25  1  0
M  END

><pIC50 value against TTDC00006>
6.89279003035213

><pIC50 value against TTDC00139>
8.24412514432751

$$$$

  Mrv0541 04051115152D          

 31 34  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDC00006>
7.65757731917779

><pIC50 value against TTDC00139>
7.85387196432176

$$$$

  CDK    6/4/10,11:41

 30 34  0  0  0  0  0  0  0  0999 V2000
   -4.6559   -1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571   -1.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -2.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440   -0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286   -1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -1.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0 
 10 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
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 16 17  2  0  0  0  0 
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 17 18  1  0  0  0  0 
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 18 19  2  0  0  0  0 
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 19 20  1  0  0  0  0 
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 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
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 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
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 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
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 27 28  2  0  0  0  0 
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 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.45593195564972

><pIC50 value against TTDC00139>
6.86966623150499

$$$$

  SciTegic01161211252D

 40 45  0  0  0  0            999 V2000
   -0.3987  -21.3916    0.0000 C   0  0
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  1  2  1  0
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 38 39  1  0
 35 36  1  0
 32 35  1  0
 24 29  1  0
  3 25  1  0
 38 40  1  0
M  END

><pIC50 value against TTDC00006>
6.43651891460559

><pIC50 value against TTDC00139>
8.67778070526608

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   12.9691  -22.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8259  -22.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2512  -24.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5352  -23.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6917  -22.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659  -21.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5107  -19.1576    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  5  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 30  1  0  0  0  0 
  4  1  1  0  0  0  0 
 30 31  1  0  0  0  0 
 18 19  1  0  0  0  0 
 31 32  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  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 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
 24 23  1  0  0  0  0 
 19 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.69897000433602

><pIC50 value against TTDC00139>
6.17392519729917

$$$$

  CDK    9/16/09,9:46

 27 30  0  0  0  0  0  0  0  0999 V2000
   10.2354    1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0607    1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3163    2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6460    2.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9799    2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5385    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2839    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518   -0.4095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3637    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6124    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4132   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9663    0.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7131    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9128    1.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7483    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266    0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6015   -0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0811    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9371   -1.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4559   -1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2894   -1.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4686   -1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6184    0.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1018    2.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  2  3  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
  9  6  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3  4  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  1 15  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  5  1  1  0  0  0  0 
 18 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 17 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 27  2  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
5.49485002168009

><pIC50 value against TTDC00139>
5.67778070526608

$$$$

          11280715542D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    6.2417   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -0.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7042   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2500   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -0.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5292   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3917   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5667   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
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    6.2500   -4.3417    0.0000 N   0  0  0  0  0  0           0  0  0
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    6.9625   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7292   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.1042   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
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   12.5542   -3.7292    0.0000 F   0  0  0  0  0  0           0  0  0
   10.0917   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6125   -3.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4292   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  4  1  0     0  0
  9  3  2  0     0  0
 10 13  2  0     0  0
 11 15  1  0     0  0
 12  1  2  0     0  0
 13 14  1  0     0  0
 14 11  1  0     0  0
 15  7  1  0     0  0
 16 19  2  0     0  0
 17  3  1  0     0  0
 18  9  1  0     0  0
 19 12  1  0     0  0
 20 10  1  0     0  0
 21 11  2  0     0  0
 22 10  1  0     0  0
 23 24  1  0     0  0
 24 17  2  0     0  0
 25 33  1  0     0  0
 26 20  1  0     0  0
 27 13  1  0     0  0
 28 34  1  0     0  0
 29 23  1  0     0  0
 30 37  1  0     0  0
 31 27  2  0     0  0
 32 31  1  0     0  0
 33 28  1  0     0  0
 34 29  1  0     0  0
 35 25  1  0     0  0
 36 25  1  0     0  0
 37 35  1  0     0  0
 38 36  1  0     0  0
 39 38  1  0     0  0
  9 16  1  0     0  0
  7  8  1  0     0  0
 23 18  2  0     0  0
 20 32  2  0     0  0
M  END

><pIC50 value against TTDC00006>
6.45593195564972

><pIC50 value against TTDC00139>
9

$$$$

  SciTegic01161211252D

 44 50  0  0  0  0            999 V2000
   -0.8902  -26.1583    0.0000 C   0  0
   -0.8936  -25.3315    0.0000 C   0  0
   -0.1846  -24.9162    0.0000 C   0  0
    0.5346  -25.3211    0.0000 C   0  0
    0.5380  -26.1477    0.0000 C   0  0
   -0.1710  -26.5631    0.0000 N   0  0
   -1.6731  -26.4200    0.0000 N   0  0
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   -4.6267  -27.2000    0.0000 C   0  0
   -5.4502  -27.2067    0.0000 N   0  0
   -5.9312  -27.8785    0.0000 C   0  0
   -6.7168  -27.6267    0.0000 C   0  0
   -6.7236  -26.8033    0.0000 C   0  0
   -5.9407  -26.5416    0.0000 C   0  0
   -0.6115  -22.8262    0.0000 N   0  0
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  1  2  1  0
  2  3  2  0
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  7  9  1  0
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  2  8  1  0
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 17 21  1  0
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  9 10  1  0
 22 23  1  0
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 27 28  1  0
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 29 30  1  0
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 31 32  1  0
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 33 34  1  0
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 36 37  2  0
 36 38  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 39 44  2  0
 38 39  1  0
 35 36  1  0
 32 35  1  0
 24 29  1  0
  3 25  1  0
M  END

><pIC50 value against TTDC00006>
7.65757731917779

><pIC50 value against TTDC00139>
7.95860731484177

$$$$

  SciTegic07111214002D

 30 33  0  0  0  0            999 V2000
   21.7069   -5.5625    0.0000 C   0  0
   21.7057   -6.3898    0.0000 N   0  0
   22.4206   -6.8027    0.0000 C   0  0
   22.4188   -5.1497    0.0000 C   0  0
   23.1341   -5.5588    0.0000 N   0  0
   23.1344   -6.3899    0.0000 C   0  0
   23.9249   -6.6465    0.0000 N   0  0
   24.4132   -5.9740    0.0000 C   0  0
   23.9243   -5.3021    0.0000 C   0  0
   20.9923   -5.1501    0.0000 C   0  0
   22.4208   -7.6277    0.0000 N   0  0
   21.7516   -8.1095    0.0000 C   0  0
   24.4057   -4.6333    0.0000 C   0  0
   25.2261   -4.6338    0.0000 C   0  0
   25.4777   -3.8481    0.0000 N   0  0
   24.8081   -3.3660    0.0000 N   0  0
   24.1429   -3.8539    0.0000 C   0  0
   20.9642   -7.8515    0.0000 C   0  0
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   20.9589   -9.1864    0.0000 N   0  0
   21.7445   -8.9347    0.0000 S   0  0
   19.6517   -8.5137    0.0000 C   0  0
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   18.4121   -9.2180    0.0000 C   0  0
   17.9968   -9.9267    0.0000 C   0  0
   18.4029  -10.6453    0.0000 C   0  0
   19.2289  -10.6505    0.0000 C   0  0
   19.6487   -9.9373    0.0000 C   0  0
   17.9849  -11.3565    0.0000 F   0  0
   26.4438   -6.2500    0.0000 Cl  0  0
  3  6  1  0
  1  2  1  0
  5  4  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
 19 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  3 11  1  0
 11 12  1  0
  2  3  2  0
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 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  1  0
 26 29  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  CDK    9/16/09,10:6

 41 45  0  0  0  0  0  0  0  0999 V2000
    0.9944   -4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -4.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194   -4.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -5.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -6.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -5.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466   -4.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2784   -6.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -5.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -6.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -5.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6230   -3.4008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -2.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225   -2.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -7.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4366   -6.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459   -3.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709   -3.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445   -4.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5943   -4.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   -4.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104   -5.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361   -5.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -4.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123   -4.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -6.2638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 18 23  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 24  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 29  1  0  0  0  0 
  2 14  1  0  0  0  0 
 21 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  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 
 15 16  1  0  0  0  0 
 32 34  2  0  0  0  0 
  7  8  2  0  0  0  0 
 33 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  2  0  0  0  0 
  5  4  2  0  0  0  0 
 36 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  2  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
  4  1  1  0  0  0  0 
 37 41  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
8.15490195998574

$$$$

  SciTegic01181116592D

 30 34  0  0  0  0            999 V2000
   14.9194   -6.2083    0.0000 C   0  0
   14.9182   -7.0357    0.0000 N   0  0
   15.6331   -7.4485    0.0000 C   0  0
   15.6313   -5.7955    0.0000 C   0  0
   16.3466   -6.2047    0.0000 N   0  0
   16.3469   -7.0311    0.0000 C   0  0
   17.1330   -7.2863    0.0000 N   0  0
   17.6186   -6.6175    0.0000 C   0  0
   17.1326   -5.9491    0.0000 C   0  0
   17.3839   -5.1681    0.0000 C   0  0
   18.1684   -4.9129    0.0000 C   0  0
   18.1681   -4.0879    0.0000 N   0  0
   17.3834   -3.8332    0.0000 N   0  0
   16.8988   -4.5009    0.0000 C   0  0
   15.6353   -8.2735    0.0000 N   0  0
   14.9218   -8.6881    0.0000 C   0  0
   14.2039   -8.2749    0.0000 S   0  0
   13.5912   -8.8274    0.0000 N   0  0
   13.9274   -9.5809    0.0000 C   0  0
   14.7478   -9.4938    0.0000 C   0  0
   13.5156  -10.2957    0.0000 C   0  0
   14.2048   -5.7960    0.0000 C   0  0
   12.6906  -10.2965    0.0000 N   0  0
   12.2780   -9.5818    0.0000 C   0  0
   11.4566   -9.5806    0.0000 C   0  0  1  0  0  0
   11.0409  -10.2936    0.0000 O   0  0
   11.4528  -11.0095    0.0000 C   0  0
   12.2805  -11.0124    0.0000 C   0  0  2  0  0  0
   11.0462   -8.8649    0.0000 C   0  0
   12.6929  -11.7269    0.0000 C   0  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 21 23  1  0
 23 24  1  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  1  0
 25 29  1  1
 14 10  2  0
 28 30  1  1
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   12.1801   -0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1789   -1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8957   -1.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8939   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6110   -0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6118   -1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290   -1.9653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0417   -1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0370   -0.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3234   -0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4622   -1.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7463   -1.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4636   -0.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3190    0.5161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    0.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7429    0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4565    0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4526    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7291    2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0184    1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1647    2.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9224    1.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2453    3.0033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0527    3.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4720    2.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2980    2.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7056    3.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2854    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4606    3.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7526   -0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0393   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3283   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6150   -0.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113    0.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9020    0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1886    0.4946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1889   -0.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027   -0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5280    3.1941    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 23 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  5  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 30  1  0  0  0  0 
  4  1  1  0  0  0  0 
 30 31  1  0  0  0  0 
 18 19  1  0  0  0  0 
 31 32  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  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 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
 24 23  1  0  0  0  0 
 27 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.39794000867204

><pIC50 value against TTDC00139>
6.30102999566398

$$$$

  CDK    12/20/10,14:45

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.9208   -8.6208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833   -7.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -8.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -6.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -6.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -7.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -9.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458   -7.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -7.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -9.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -8.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -9.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -8.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -5.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -9.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -9.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -8.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -8.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -9.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   -8.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -9.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -5.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -4.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -5.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -5.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167   -7.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   -9.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -6.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -6.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -7.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -8.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -5.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -6.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583   -8.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625   -7.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0 
  3 11  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  2  2  0  0  0  0 
  6  8  1  0  0  0  0 
  7  3  1  0  0  0  0 
  8  2  1  0  0  0  0 
  9  3  2  0  0  0  0 
 10 12  1  0  0  0  0 
 11 19  2  0  0  0  0 
 12 11  1  0  0  0  0 
 13  1  1  0  0  0  0 
 14  4  1  0  0  0  0 
 15  5  1  0  0  0  0 
 16  1  2  0  0  0  0 
 17  1  2  0  0  0  0 
 18  1  1  0  0  0  0 
 19 22  1  0  0  0  0 
 20 26  1  0  0  0  0 
 21  7  2  0  0  0  0 
 22 13  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 14  2  0  0  0  0 
 25 20  2  0  0  0  0 
 26 15  1  0  0  0  0 
 27 20  1  0  0  0  0 
 28  6  1  0  0  0  0 
 29 22  2  0  0  0  0 
 30 14  1  0  0  0  0 
 31 28  1  0  0  0  0 
 32 18  2  0  0  0  0 
 33 18  1  0  0  0  0 
 34 27  1  0  0  0  0 
 35 32  1  0  0  0  0 
 36 33  2  0  0  0  0 
 37 36  1  0  0  0  0 
 37 35  2  0  0  0  0 
 12 23  2  0  0  0  0 
  7 10  1  0  0  0  0 
  6  4  2  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.93181413825384

><pIC50 value against TTDC00139>
6.49485002168009

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   19.3236  -10.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3224  -10.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0372  -11.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0354   -9.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7508  -10.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7516  -10.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4669  -11.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1819  -10.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1771  -10.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4612   -9.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6076  -11.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8935  -10.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4569   -8.7905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1691   -8.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8812   -8.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5930   -8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5890   -7.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8674   -7.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1585   -7.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2993   -7.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0552   -7.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3801   -6.3079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.1859   -6.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6025   -6.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4270   -6.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8359   -6.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4142   -5.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5911   -5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1787  -11.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4645  -10.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7497  -11.2703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414  -10.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3287  -11.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3238  -12.0872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0378  -12.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7567  -12.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074  -12.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8196   -4.6888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.6090   -9.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6088   -8.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 27 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.26760624017703

><pIC50 value against TTDC00139>
7.19382002601611

$$$$

  SciTegic01161211232D

 27 30  0  0  0  0            999 V2000
   -2.8753   -3.4652    0.0000 N   0  0
   -2.1588   -3.0519    0.0000 C   0  0
   -2.1617   -2.2213    0.0000 N   0  0
   -2.8771   -1.8122    0.0000 C   0  0
   -3.5901   -3.0523    0.0000 C   0  0
   -3.5935   -2.2234    0.0000 C   0  0
   -4.3828   -1.9705    0.0000 S   0  0
   -4.8674   -2.6431    0.0000 C   0  0
   -4.3774   -3.3116    0.0000 C   0  0
   -2.8778   -0.9872    0.0000 N   0  0
   -2.1636   -0.5741    0.0000 C   0  0
   -1.4488   -0.9860    0.0000 C   0  0
   -0.7347   -0.5730    0.0000 C   0  0
    0.0155   -0.9087    0.0000 S   0  0
    0.5670   -0.2951    0.0000 C   0  0
    0.1539    0.4191    0.0000 N   0  0
   -0.6529    0.2468    0.0000 C   0  0
    1.3876   -0.3807    0.0000 N   0  0
    1.8719    0.2871    0.0000 C   0  0
    2.6925    0.2016    0.0000 N   0  0
    1.5358    1.0405    0.0000 O   0  0
    3.0287   -0.5518    0.0000 C   0  0
    2.5429   -1.2177    0.0000 C   0  0
    2.8784   -1.9706    0.0000 C   0  0
    3.6998   -2.0567    0.0000 C   0  0
    4.1845   -1.3838    0.0000 C   0  0
    3.8463   -0.6337    0.0000 C   0  0
 12 13  1  0
 13 14  1  0
  2  3  1  0
  3  4  2  0
  6  7  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  2  0
  7  8  1  0
 15 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 19 21  2  0
  4 10  1  0
 20 22  1  0
  5  6  2  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
  1  2  2  0
 24 25  2  0
 11 12  1  0
 25 26  1  0
  5  1  1  0
 26 27  2  0
 27 22  1  0
M  END

><pIC50 value against TTDC00006>
7.2839966563652

><pIC50 value against TTDC00139>
6.92081875395237

$$$$

  SciTegic10121214062D

 29 32  0  0  0  0            999 V2000
    0.0777    1.1125    0.0000 C   0  0
    0.0766    0.2852    0.0000 N   0  0
    0.7914   -0.1277    0.0000 C   0  0
    0.7896    1.5253    0.0000 C   0  0
    1.5050    1.1162    0.0000 N   0  0
    1.5052    0.2851    0.0000 C   0  0
    2.2957    0.0285    0.0000 N   0  0
    2.7840    0.7010    0.0000 C   0  0
    2.2952    1.3729    0.0000 C   0  0
   -0.6368    1.5249    0.0000 C   0  0
    0.7916   -0.9527    0.0000 N   0  0
    0.1225   -1.4345    0.0000 C   0  0
    2.7766    2.0417    0.0000 C   0  0
    3.5970    2.0412    0.0000 C   0  0
    3.8485    2.8269    0.0000 N   0  0
    3.1789    3.3090    0.0000 N   0  0
    2.5137    2.8211    0.0000 C   0  0
   -0.6649   -1.1765    0.0000 C   0  0
   -1.1525   -1.8420    0.0000 C   0  0
   -0.6703   -2.5114    0.0000 N   0  0
    0.1154   -2.2597    0.0000 S   0  0
   -1.9776   -1.8389    0.0000 C   0  0
   -2.4640   -2.5053    0.0000 N   0  0
   -3.2857   -2.5053    0.0000 C   0  0
   -3.5422   -3.2894    0.0000 C   0  0
   -2.8758   -3.7757    0.0000 C   0  0  1  0  0  0
   -2.2074   -3.2921    0.0000 C   0  0
   -2.8774   -4.6007    0.0000 F   0  0
    5.7250    1.2812    0.0000 Cl  0  0
 13 14  1  0
  3  6  1  0
  1  2  1  0
  5  4  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
 19 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  3 11  1  0
 11 12  1  0
  2  3  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
  9 13  1  0
 26 28  1  1
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic01181116592D

 30 34  0  0  0  0            999 V2000
   -0.8764    1.5042    0.0000 C   0  0
   -0.8776    0.6768    0.0000 N   0  0
   -0.1628    0.2640    0.0000 C   0  0
   -0.1646    1.9170    0.0000 C   0  0
    0.5508    1.5078    0.0000 N   0  0
    0.5511    0.6814    0.0000 C   0  0
    1.3372    0.4262    0.0000 N   0  0
    1.8228    1.0950    0.0000 C   0  0
    1.3367    1.7634    0.0000 C   0  0
    1.5881    2.5444    0.0000 C   0  0
    2.3726    2.7996    0.0000 C   0  0
    2.3723    3.6246    0.0000 N   0  0
    1.5875    3.8793    0.0000 N   0  0
    1.1030    3.2116    0.0000 C   0  0
   -0.1606   -0.5610    0.0000 N   0  0
   -0.8740   -0.9756    0.0000 C   0  0
   -1.5920   -0.5624    0.0000 S   0  0
   -2.2046   -1.1149    0.0000 N   0  0
   -1.8684   -1.8684    0.0000 C   0  0
   -1.0480   -1.7813    0.0000 C   0  0
   -2.2802   -2.5832    0.0000 C   0  0
   -1.5910    1.9165    0.0000 C   0  0
   -3.1052   -2.5840    0.0000 N   0  0
   -3.5178   -1.8693    0.0000 C   0  0
   -4.3392   -1.8681    0.0000 C   0  0
   -4.7549   -2.5811    0.0000 N   0  0
   -4.3430   -3.2970    0.0000 C   0  0
   -3.5154   -3.2999    0.0000 C   0  0
   -5.5799   -2.5787    0.0000 C   0  0
   -4.7573   -4.0104    0.0000 O   0  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 21 23  1  0
 23 24  1  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  1  0
 26 29  1  0
 14 10  2  0
 27 30  2  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

          11280715502D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    7.4062  -20.4988    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5860  -20.5825    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7499  -19.7543    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8888  -21.1705    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4375  -21.4988    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3430  -22.3183    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0947  -22.6579    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6513  -22.0483    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2443  -21.3307    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6253  -22.7252    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6087  -25.2003    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3262  -24.7935    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3300  -23.9679    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6216  -23.5507    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9040  -23.9576    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1901  -23.5390    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4724  -23.9459    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4687  -24.7714    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1770  -25.1886    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8947  -24.7817    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7511  -25.1783    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7418  -26.0024    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0241  -26.4093    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0204  -27.2348    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4242  -28.8727    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2935  -28.4658    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3028  -27.6417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4112  -27.2230    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1288  -27.6300    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1325  -28.4555    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7641  -23.5287    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0465  -23.9355    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7094  -21.0960    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1900  -21.7642    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0087  -21.6861    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3503  -20.9379    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8713  -20.2642    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0490  -20.3443    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4893  -22.3541    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  5  9  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 11 20  1  0     0  0
 15 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 21 22  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 25 30  1  0     0  0
 24 27  1  0     0  0
 18 21  1  0     0  0
 31 32  1  0     0  0
 17 31  1  0     0  0
 10 14  1  0     0  0
  6 10  1  0     0  0
  2  9  1  0     0  0
 33 34  2  0     0  0
 34 35  1  0     0  0
 35 36  2  0     0  0
 36 37  1  0     0  0
 37 38  2  0     0  0
 33 38  1  0     0  0
 35 39  1  0     0  0
  4 33  1  0     0  0
M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
9

$$$$

          02060813462D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
   -5.1180    1.7656    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8322    1.3483    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8247    0.5177    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1070    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4009    1.3567    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4017    0.5266    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6124    0.2693    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1237    0.9405    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6100    1.6127    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2862    2.3761    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4632    2.4773    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2987    0.9444    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8077    0.2762    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0244    0.5341    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8142    1.6104    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0303    1.3581    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4220    1.9103    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5962    2.7149    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3843    2.9643    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9893    2.4104    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1467   -0.4806    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
  1  2  2  0     0  0
  8 12  2  0     0  0
 12 13  1  0     0  0
  5  1  1  0     0  0
  2  3  1  0     0  0
 13 14  1  0     0  0
 14 16  1  0     0  0
 15 12  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  6  1  0     0  0
 13 21  2  0     0  0
M  END

><pIC50 value against TTDC00006>
5.39794000867204

><pIC50 value against TTDC00139>
5.63827216398241

$$$$

  SciTegic01161211272D

 28 32  0  0  0  0            999 V2000
    9.1170    1.3289    0.0000 C   0  0
    9.1158    0.5017    0.0000 C   0  0
    9.8305    0.0890    0.0000 C   0  0
    9.8287    1.7415    0.0000 C   0  0
   10.5438    1.3325    0.0000 C   0  0
   10.5441    0.5017    0.0000 C   0  0
   11.3344    0.2451    0.0000 N   0  0
   11.8226    0.9175    0.0000 N   0  0
   11.3339    1.5894    0.0000 C   0  0
   12.9982    2.9996    0.0000 C   0  0
   13.8202    2.9865    0.0000 C   0  0
   14.2401    3.6955    0.0000 C   0  0
   13.8352    4.4158    0.0000 C   0  0
   13.0062    4.4263    0.0000 C   0  0
   12.5900    3.7116    0.0000 C   0  0
    8.4026    1.7410    0.0000 N   0  0
    7.6885    1.3286    0.0000 C   0  0
    6.9741    1.7407    0.0000 C   0  0
    7.6887    0.5038    0.0000 O   0  0
    6.2599    1.3282    0.0000 C   0  0
    5.5460    1.7421    0.0000 C   0  0
    4.8323    1.3303    0.0000 C   0  0
    4.8320    0.5047    0.0000 C   0  0
    5.5514    0.0926    0.0000 C   0  0
    6.2623    0.5068    0.0000 C   0  0
   12.5799    2.2992    0.0000 C   0  0
   11.7534    2.2985    0.0000 C   0  0
   12.1673    1.5831    0.0000 C   0  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
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  1 16  1  0
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 17 18  1  0
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 18 20  1  0
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 26 10  1  0
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 24 25  2  0
 25 20  1  0
 27 26  1  0
 28 27  1  0
 26 28  1  0
 11 12  1  0
  2  3  1  0
M  END

><pIC50 value against TTDC00006>
6.19382002601611

><pIC50 value against TTDC00139>
5.7851561519523

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
   11.8898  -17.7814    0.0000 C   0  0
   11.8866  -18.6089    0.0000 C   0  0
   12.5986  -19.0235    0.0000 N   0  0
   13.3189  -18.6117    0.0000 C   0  0
   13.3176  -17.7807    0.0000 N   0  0
   12.6004  -17.3703    0.0000 C   0  0
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   17.6009  -17.7979    0.0000 C   0  0
   18.3133  -17.3890    0.0000 C   0  0
   18.3176  -16.5637    0.0000 O   0  0
   17.6032  -16.1489    0.0000 C   0  0
   16.8847  -16.5595    0.0000 C   0  0
   14.2618  -14.5853    0.0000 C   0  0
   14.6892  -13.8796    0.0000 C   0  0
  1  2  2  0
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 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 13  2  0
 20 27  1  0
 13  8  1  0
 27 28  1  0
M  END

><pIC50 value against TTDC00006>
7.85387196432176

><pIC50 value against TTDC00139>
8.22184874961636

$$$$

  SciTegic11161115462D

 24 27  0  0  0  0            999 V2000
    5.1276   -0.4981    0.0000 C   0  0
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    7.5921    0.5439    0.0000 C   0  0
    8.3767    0.7990    0.0000 C   0  0
    8.3766    1.6240    0.0000 N   0  0
    7.5919    1.8788    0.0000 N   0  0
    7.1072    1.2112    0.0000 C   0  0
    5.8431   -2.5631    0.0000 N   0  0
    5.1297   -2.9775    0.0000 C   0  0
    4.3716   -2.6431    0.0000 S   0  0
    3.8212   -3.2577    0.0000 N   0  0
    4.2356   -3.9711    0.0000 C   0  0
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    3.9022   -4.7257    0.0000 C   0  0
    7.3369    2.6634    0.0000 C   0  0
    3.0820   -4.8142    0.0000 C   0  0
    4.3889   -5.3918    0.0000 C   0  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
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  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
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  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
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 10 11  1  0
 19 21  1  0
  4  1  2  0
 13 22  1  0
  5  6  1  0
 21 23  1  0
 21 24  1  0
M  END

><pIC50 value against TTDC00006>
6.19382002601611

><pIC50 value against TTDC00139>
6.15490195998574

$$$$

  SciTegic01161211252D

 35 40  0  0  0  0            999 V2000
   -2.4954  -15.1856    0.0000 C   0  0
   -2.4966  -16.0152    0.0000 C   0  0
   -1.7800  -16.4290    0.0000 C   0  0
   -1.0616  -16.0147    0.0000 N   0  0
   -1.0645  -15.1820    0.0000 C   0  0
   -1.7818  -14.7717    0.0000 C   0  0
   -0.3497  -14.7657    0.0000 O   0  0
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   -1.0724  -12.7059    0.0000 C   0  0
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    2.5197  -16.4049    0.0000 N   0  0
    3.3004  -16.1340    0.0000 C   0  0
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    4.9065  -14.7043    0.0000 C   0  0
   -3.2271  -12.3049    0.0000 N   0  0
   -3.9407  -12.7231    0.0000 C   0  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
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  3  4  2  0
 32 33  2  0
 33 28  1  0
 15 16  2  0
 22 34  1  0
  7  8  1  0
 34 35  1  0
M  END

><pIC50 value against TTDC00006>
7.72124639904717

><pIC50 value against TTDC00139>
8.04575749056067

$$$$

  SciTegic01181116592D

 33 37  0  0  0  0            999 V2000
   -1.4764  -22.1666    0.0000 C   0  0
   -1.4776  -22.9940    0.0000 N   0  0
   -0.7628  -23.4069    0.0000 C   0  0
   -0.7646  -21.7539    0.0000 C   0  0
   -0.0492  -22.1630    0.0000 N   0  0
   -0.0489  -22.9894    0.0000 C   0  0
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   -7.8413  -27.6741    0.0000 C   0  0
  5  4  1  0
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 31 32  1  0
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 32 33  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  Mrv0541 04051115152D          

 32 35  0  0  0  0            999 V2000
   -3.0607    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0607   -0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7752    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462   -0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5598    1.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7985   -0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -1.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028   -1.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447    0.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -0.3298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -0.0749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8147    1.7897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -2.5499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -0.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0840   -0.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 10  5  2  0  0  0  0
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 10 25  1  0  0  0  0
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 16 18  1  6  0  0  0
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 21 22  1  0  0  0  0
 22 32  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

><pIC50 value against TTDC00006>
6.4

><pIC50 value against TTDC00139>
5.8

$$$$

  SciTegic01161211243D

 29 32  0  0  0  0            999 V2000
    3.8986   -8.7902    0.0000 C   0  0
    3.8973   -9.6178    0.0000 C   0  0
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    6.3644  -13.0192    0.0000 O   0  0
  3  6  2  0
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 14 15  2  0
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 11 19  1  0
  4  1  1  0
 19 20  2  0
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 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
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 23 24  2  0
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 22 25  1  0
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 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  1  0
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 13 14  1  0
 26 29  2  0
M  END

><pIC50 value against TTDC00006>
8.69897000433602

><pIC50 value against TTDC00139>
6.63827216398241

$$$$

  SciTegic01161211252D

 27 31  0  0  0  0            999 V2000
   10.3122   -9.8735    0.0000 N   0  0
   11.0287   -9.4602    0.0000 C   0  0
   11.0258   -8.6297    0.0000 N   0  0
   10.3104   -8.2205    0.0000 C   0  0
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    8.8101   -9.7199    0.0000 C   0  0
   10.3098   -7.3955    0.0000 N   0  0
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   12.4528   -6.9813    0.0000 C   0  0
   13.2030   -7.3170    0.0000 S   0  0
   13.7545   -6.7035    0.0000 C   0  0
   13.3414   -5.9893    0.0000 N   0  0
   12.5346   -6.1616    0.0000 C   0  0
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   16.3004   -3.7033    0.0000 C   0  0
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 12 13  1  0
 13 14  1  0
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M  END

><pIC50 value against TTDC00006>
5.85387196432176

><pIC50 value against TTDC00139>
6.3767507096021

$$$$

  Mrv0541 04051115152D          

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M  END

><pIC50 value against TTDC00006>
5.97839728397176

><pIC50 value against TTDC00139>
5.37934352018038

$$$$

  Mrv0541 04051115152D          

 21 24  0  0  0  0            999 V2000
   -0.7704    1.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -1.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   -1.3566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7704    3.1572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
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 11  7  1  0  0  0  0
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M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic01161211252D

 38 42  0  0  0  0            999 V2000
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  1  2  1  0
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M  END

><pIC50 value against TTDC00006>
6.30980391997149

><pIC50 value against TTDC00139>
9.42021640338319

$$$$

  SciTegic07061118172D

 35 39  0  0  0  0            999 V2000
   -0.1891   -8.3256    0.0000 C   0  0
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   -0.9045   -7.9128    0.0000 N   0  0
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   -1.6132   -6.6735    0.0000 C   0  0
   -2.3308   -7.0830    0.0000 O   0  0
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 11  9  1  0
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 10  7  1  0
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M  END

><pIC50 value against TTDC00006>
5.1

><pIC50 value against TTDC00139>
5.8

$$$$

  SciTegic01161211263D

 26 29  0  0  0  0            999 V2000
   11.9103  -13.2319    0.0000 C   0  0
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   16.9007  -12.8082    0.0000 C   0  0
   16.1915  -13.2255    0.0000 C   0  0
   14.0443  -11.9882    0.0000 N   0  0
   14.7564  -11.5718    0.0000 C   0  0
   15.5131  -11.9046    0.0000 C   0  0
   16.0617  -11.2884    0.0000 C   0  0
   15.6451  -10.5763    0.0000 N   0  0
   14.8392  -10.7525    0.0000 N   0  0
   16.8826  -11.3700    0.0000 C   0  0
   16.9138  -15.2832    0.0000 Cl  0  0
   18.3411  -14.4533    0.0000 Cl  0  0
  5  6  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
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 10 18  1  0
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 10  5  1  0
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 23 19  2  0
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 21 24  1  0
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 13 25  1  0
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 14 26  1  0
M  END

><pIC50 value against TTDC00006>
8.52287874528034

><pIC50 value against TTDC00139>
6.17069622716897

$$$$

  CDK    9/16/09,10:6

 35 39  0  0  0  0  0  0  0  0999 V2000
   12.8402   -7.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3586   -7.8276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8469   -8.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6262   -7.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6299   -8.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4158   -8.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8977   -7.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4097   -7.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5961   -9.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1514   -9.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9004  -10.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9574   -9.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958  -10.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8448  -11.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4003  -12.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2101  -12.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4573  -11.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1502  -13.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3429  -13.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0923  -13.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6454  -14.5970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4527  -14.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7068  -13.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926  -15.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7228   -7.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1385   -8.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1321   -7.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9636   -8.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3762   -9.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2006   -9.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6107   -8.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1905   -7.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3675   -7.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7293   -9.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1450   -9.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0 
 17 11  1  0  0  0  0 
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  3  9  1  0  0  0  0 
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 10 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  2  0  0  0  0 
 25 27  2  0  0  0  0 
 11 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
  3  5  1  0  0  0  0 
 28 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  5  6  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  6  7  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 15 16  1  0  0  0  0 
 26 34  1  6  0  0  0 
  7  8  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.45099673797421

><pIC50 value against TTDC00139>
6.20065945054642

$$$$

          11280715502D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    6.7987   -8.3646    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0443   -8.7022    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4641   -8.8493    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8835   -7.5423    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5942   -8.4704    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1053   -7.8008    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5942   -7.1354    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3788   -7.3883    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3788   -8.2133    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2803   -7.8008    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0428   -5.6615    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8678   -5.6615    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2803   -6.3732    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8678   -7.0891    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0428   -7.0891    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6303   -7.8008    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8053   -7.8008    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.8053   -6.3732    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6303   -6.3732    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4322   -7.0891    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8447   -6.3732    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4322   -5.6615    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8447   -4.9457    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4322   -4.2298    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3928   -8.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4322   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6380   -7.2089    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7228   -6.3866    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4772   -6.0531    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1468   -6.5379    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0578   -7.3560    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3076   -7.6936    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5662   -5.2308    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  5  9  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 11 20  1  0     0  0
 15 20  1  0     0  0
 22 23  1  0     0  0
 21 22  1  0     0  0
 24 25  1  0     0  0
 23 24  1  0     0  0
 18 21  1  0     0  0
 26 27  1  0     0  0
 17 26  1  0     0  0
 10 14  1  0     0  0
  6 10  1  0     0  0
  2  9  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 28 33  1  0     0  0
 30 34  1  0     0  0
  4 28  1  0     0  0
M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
8.09691001300806

$$$$

  CDK    9/16/09,10:6

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.5986   -5.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974   -6.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -7.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104   -5.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236   -5.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266   -6.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435   -7.1408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578   -6.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -5.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -5.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -4.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160   -5.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1162   -4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -7.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -6.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -7.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -6.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753   -7.1453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859   -6.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706   -7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2272   -4.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018   -3.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4261   -3.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7918   -5.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4415   -5.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8127   -7.3471    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016   -7.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1149   -6.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668   -5.9289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -9.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995   -7.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
 11 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
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 25 21  2  0  0  0  0 
  1 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
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 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 27 29  2  0  0  0  0 
  2 14  1  0  0  0  0 
 28 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  2  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 16 17  1  0  0  0  0 
 32 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 20 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19 38  1  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 31 40  1  0  0  0  0 
  4  1  1  0  0  0  0 
 37 41  1  0  0  0  0 
 18 20  1  0  0  0  0 
 37 42  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.74472749489669

><pIC50 value against TTDC00139>
9

$$$$

  SciTegic01161211232D

 34 38  0  0  0  0            999 V2000
   -4.2723   -1.4500    0.0000 C   0  0
   -4.2734   -2.2773    0.0000 C   0  0
   -3.5586   -2.6902    0.0000 N   0  0
   -3.5604   -1.0372    0.0000 C   0  0
   -2.0583   -1.1877    0.0000 N   0  0
   -2.8450   -1.4463    0.0000 C   0  0
   -2.8411   -2.2751    0.0000 C   0  0
   -2.0510   -2.5261    0.0000 N   0  0
   -1.5693   -1.8516    0.0000 C   0  0
   -0.7444   -1.8455    0.0000 C   0  0
   -0.3317   -2.5567    0.0000 C   0  0
    0.4925   -2.5510    0.0000 C   0  0
    0.9006   -1.8329    0.0000 C   0  0
    0.4784   -1.1192    0.0000 C   0  0
   -0.3444   -1.1284    0.0000 C   0  0
   -3.5629   -0.2122    0.0000 N   0  0
   -2.8477    0.2017    0.0000 C   0  0
   -2.8482    1.0231    0.0000 C   0  0
   -3.5621    1.4374    0.0000 N   0  0
   -4.2772    1.0240    0.0000 C   0  0
   -4.2783    0.1963    0.0000 C   0  0
   -3.5614    2.2624    0.0000 C   0  0
   -2.8466    2.6743    0.0000 C   0  0
   -2.8460    3.4993    0.0000 O   0  0
   -2.1325    2.2612    0.0000 N   0  0
   -1.4182    2.6725    0.0000 C   0  0
   -0.7602    2.1733    0.0000 S   0  0
   -0.0812    2.6436    0.0000 C   0  0
   -0.3201    3.4344    0.0000 C   0  0
   -1.1459    3.4503    0.0000 N   0  0
   -4.9868   -1.0376    0.0000 Cl  0  0
    1.7256   -1.8258    0.0000 N   0  0
    2.1443   -2.5366    0.0000 C   0  0
    2.1318   -1.1077    0.0000 C   0  0
  4 16  1  0
 16 17  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  4  1  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  9 10  1  0
 19 22  1  0
  6  7  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 23 25  1  0
 11 12  1  0
 25 26  1  0
 27 28  1  0
  2  3  1  0
 12 13  2  0
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 13 14  1  0
 26 27  1  0
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 29 30  1  0
 30 26  2  0
  1  2  2  0
  1 31  1  0
 14 15  2  0
 13 32  1  0
 15 10  1  0
 32 33  1  0
  6  4  2  0
 32 34  1  0
M  END

><pIC50 value against TTDC00006>
7.3767507096021

><pIC50 value against TTDC00139>
6.70333480973847

$$$$

  SciTegic11161115462D

 27 31  0  0  0  0            999 V2000
   11.3353   -0.0895    0.0000 C   0  0
   11.3342   -0.9167    0.0000 N   0  0
   12.0486   -1.3296    0.0000 C   0  0
   12.0469    0.3233    0.0000 C   0  0
   12.7618   -0.0861    0.0000 N   0  0
   12.7619   -0.9123    0.0000 C   0  0
   13.5476   -1.1674    0.0000 N   0  0
   14.0332   -0.4990    0.0000 C   0  0
   13.5475    0.1692    0.0000 C   0  0
   13.8000    0.9526    0.0000 C   0  0
   14.5846    1.2077    0.0000 C   0  0
   14.5845    2.0327    0.0000 N   0  0
   13.7998    2.2876    0.0000 N   0  0
   13.3150    1.6200    0.0000 C   0  0
   12.0508   -2.1547    0.0000 N   0  0
   11.3374   -2.5691    0.0000 C   0  0
   10.5792   -2.2346    0.0000 S   0  0
   10.0287   -2.8493    0.0000 N   0  0
   10.4433   -3.5627    0.0000 C   0  0
   11.2497   -3.3889    0.0000 C   0  0
   10.1097   -4.3174    0.0000 C   0  0
   13.5447    3.0722    0.0000 C   0  0
    9.2897   -4.4004    0.0000 C   0  0
    8.9557   -5.1510    0.0000 C   0  0
    9.4394   -5.8200    0.0000 N   0  0
   10.2608   -5.7333    0.0000 C   0  0
   10.5987   -4.9778    0.0000 C   0  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
 13 22  1  0
 21 23  1  0
  5  6  1  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 21 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END

><pIC50 value against TTDC00006>
5.79588001734407

><pIC50 value against TTDC00139>
6.69897000433602

$$$$

  CDK    9/16/09,10:6

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.0992  -25.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0980  -25.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8128  -26.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5294  -25.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5265  -25.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8110  -24.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2445  -26.2441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9584  -25.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702  -26.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835  -25.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3827  -25.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6625  -24.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521  -25.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0960  -24.5888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8117  -24.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5251  -24.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8141  -25.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2407  -24.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844  -26.2468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704  -25.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9576  -26.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9527  -27.0653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668  -27.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3857  -27.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8086  -23.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4782  -23.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2621  -23.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7494  -22.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2669  -22.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4814  -22.4580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5745  -22.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364  -27.4745    0.0000 C   0  0  0  0  0  0  0  0  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 
 15 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 19  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 26  2  0  0  0  0 
  4  7  1  0  0  0  0 
 28 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 22 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.79588001734407

><pIC50 value against TTDC00139>
7.69897000433602

$$$$

  SciTegic12111210002D

 37 41  0  0  0  0            999 V2000
    1.5983    1.5772    0.0000 C   0  0
    2.2433    2.0916    0.0000 C   0  0
    3.0113    1.7902    0.0000 C   0  0
    3.1342    0.9744    0.0000 C   0  0
    2.4892    0.4601    0.0000 C   0  0
    1.7213    0.7615    0.0000 C   0  0
    1.0763    0.2471    0.0000 C   0  0
    1.2598   -0.5572    0.0000 C   0  0
    0.8303    1.8787    0.0000 O   0  0
    0.1853    1.3643    0.0000 C   0  0
    1.8626   -2.0932    0.0000 C   0  0
    2.3770   -1.4482    0.0000 C   0  0
    2.0756   -0.6802    0.0000 C   0  0
    0.7455   -1.2022    0.0000 C   0  0
    1.0469   -1.9702    0.0000 C   0  0
    3.1928   -1.5711    0.0000 Cl  0  0
    0.3330    0.6050    0.0000 N   0  0
   -0.0795   -1.2022    0.0000 C   0  0
   -0.5939   -0.5572    0.0000 C   0  0
   -0.4103    0.2471    0.0000 C   0  0
   -0.3810   -1.9702    0.0000 N   0  0
   -1.4097   -0.6802    0.0000 C   0  0
   -1.7111   -1.4482    0.0000 N   0  0
   -1.1967   -2.0932    0.0000 C   0  0
   -1.4981   -2.8611    0.0000 N   0  0
   -2.3139   -2.9841    0.0000 C   0  0
   -2.8283   -2.3391    0.0000 C   0  0
   -2.6153   -3.7521    0.0000 C   0  0
   -3.4311   -3.8750    0.0000 C   0  0
   -3.9455   -3.2300    0.0000 C   0  0
   -3.6441   -2.4621    0.0000 C   0  0
   -3.7325   -4.6430    0.0000 O   0  0
   -4.7613   -3.3530    0.0000 C   0  0
    2.6122   -0.3557    0.0000 F   0  0
   -4.5483   -4.7660    0.0000 C   0  0
   -5.0627   -4.1210    0.0000 O   0  0
   -5.2757   -2.7080    0.0000 O   0  0
  1  2  2  0
  1  6  1  0
  1  9  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
 13  8  1  0
  8 14  2  0
 11 12  1  0
 11 15  2  0
 12 13  2  0
 14 15  1  0
 12 16  1  0
  7 17  2  0
 14 18  1  0
 17 20  1  0
 20 19  1  0
 19 22  1  0
 18 19  2  0
 21 18  1  0
 21 24  2  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 26  1  0
 26 28  2  0
 27 31  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 29 32  1  0
 30 33  1  0
  5 34  1  0
 32 35  1  0
 33 36  2  0
 33 37  1  0
M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
5.95860731484178

$$$$

  SciTegic01161211243D

 31 34  0  0  0  0            999 V2000
   -2.9232    0.5816    0.0000 C   0  0
   -2.9222   -0.2458    0.0000 C   0  0
   -2.2062   -0.6568    0.0000 N   0  0
   -1.4909   -0.2416    0.0000 C   0  0
   -1.4960    0.5889    0.0000 N   0  0
   -2.2125    0.9961    0.0000 C   0  0
   -0.7747   -0.6511    0.0000 S   0  0
   -2.2171    1.8211    0.0000 N   0  0
   -1.5050    2.2377    0.0000 C   0  0
   -0.7484    1.9047    0.0000 C   0  0
   -0.1999    2.5210    0.0000 C   0  0
   -0.6163    3.2332    0.0000 N   0  0
   -1.4223    3.0570    0.0000 N   0  0
   -0.7712   -1.4761    0.0000 C   0  0
   -1.4855   -1.8906    0.0000 C   0  0
   -1.4825   -2.7148    0.0000 C   0  0
   -0.7657   -3.1251    0.0000 C   0  0
   -0.0506   -2.7051    0.0000 C   0  0
   -0.0573   -1.8823    0.0000 C   0  0
   -0.7611   -3.9501    0.0000 N   0  0
   -0.0443   -4.3586    0.0000 C   0  0
   -0.0397   -5.1836    0.0000 C   0  0
    0.6678   -3.9421    0.0000 O   0  0
    0.6212    2.4393    0.0000 C   0  0
   -3.6359   -0.6597    0.0000 C   0  0
   -4.3479   -0.2486    0.0000 C   0  0
   -5.0612   -0.6618    0.0000 C   0  0
   -5.0601   -1.4876    0.0000 N   0  0
   -4.3398   -1.8986    0.0000 C   0  0
   -3.6295   -1.4830    0.0000 C   0  0
    0.6770   -5.5920    0.0000 C   0  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  9 10  1  0
 17 20  1  0
  4  5  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
  5  6  2  0
 21 23  2  0
  6  1  1  0
 11 24  1  0
 10 11  2  0
  2 25  1  0
 11 12  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
 13  9  2  0
 27 28  2  0
  1  2  2  0
 28 29  1  0
  7 14  1  0
 29 30  2  0
 30 25  1  0
  4  7  1  0
 22 31  1  0
M  END

><pIC50 value against TTDC00006>
8.52287874528034

><pIC50 value against TTDC00139>
7.30980391997149

$$$$

  SciTegic01161211252D

 43 48  0  0  0  0            999 V2000
   11.7619  -17.8660    0.0000 C   0  0
   11.7619  -17.0411    0.0000 C   0  0
   12.4775  -16.6310    0.0000 C   0  0
   13.1931  -17.0411    0.0000 C   0  0
   13.1931  -17.8660    0.0000 C   0  0
   12.4775  -18.2809    0.0000 N   0  0
   10.9779  -18.1240    0.0000 N   0  0
   10.9779  -16.7879    0.0000 C   0  0
   10.4954  -17.4559    0.0000 C   0  0
    9.6704  -17.4559    0.0000 C   0  0
    9.2556  -18.1716    0.0000 C   0  0
    8.4307  -18.1716    0.0000 C   0  0
    8.0206  -17.4559    0.0000 C   0  0
    8.4307  -16.7403    0.0000 C   0  0
    9.2556  -16.7403    0.0000 C   0  0
    9.6704  -16.0247    0.0000 C   0  0
    7.1956  -17.4559    0.0000 C   0  0
    6.7807  -18.1716    0.0000 N   0  0
    5.9558  -18.1716    0.0000 C   0  0
    7.1588  -18.9037    0.0000 C   0  0
   12.0674  -14.5348    0.0000 N   0  0
   12.8924  -14.5348    0.0000 N   0  0
   13.1449  -15.3193    0.0000 C   0  0
   12.4775  -15.8060    0.0000 C   0  0
   11.8095  -15.3188    0.0000 C   0  0
   11.5802  -13.8668    0.0000 C   0  0
   11.9150  -13.1123    0.0000 C   0  0
   13.8645  -15.7236    0.0000 C   0  0
   14.5726  -15.2973    0.0000 C   0  0
   15.2921  -15.7016    0.0000 C   0  0
   15.3053  -16.5231    0.0000 C   0  0
   14.5971  -16.9495    0.0000 C   0  0
   13.8776  -16.5451    0.0000 C   0  0
   16.0295  -16.9283    0.0000 N   0  0
   16.7376  -16.5019    0.0000 C   0  0
   17.4571  -16.9063    0.0000 O   0  0
   16.7254  -15.6759    0.0000 N   0  0
   17.4326  -15.2541    0.0000 C   0  0
   17.4203  -14.4280    0.0000 C   0  0
   18.1276  -14.0062    0.0000 C   0  0
   18.8479  -14.4059    0.0000 C   0  0
   18.8603  -15.2321    0.0000 C   0  0
   18.1531  -15.6538    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  2  0
  7  9  1  0
  1  7  1  0
  2  8  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
 15 16  1  0
 18 19  1  0
 18 20  1  0
 17 18  1  0
 13 17  1  0
  9 10  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 21 25  1  0
 26 27  1  0
 21 26  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 28 33  2  0
 35 36  2  0
 35 37  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 38 43  2  0
 37 38  1  0
 34 35  1  0
 31 34  1  0
 23 28  1  0
  3 24  1  0
M  END

><pIC50 value against TTDC00006>
7.3767507096021

><pIC50 value against TTDC00139>
7.58502665202918

$$$$

  SciTegic12131016252D

 32 35  0  0  0  0            999 V2000
   -3.6431   -6.3708    0.0000 C   0  0
   -3.6443   -7.1982    0.0000 N   0  0
   -2.9294   -7.6110    0.0000 C   0  0
   -2.2130   -7.1977    0.0000 C   0  0
   -2.2159   -6.3672    0.0000 C   0  0
   -2.9312   -5.9580    0.0000 N   0  0
   -4.3577   -5.9585    0.0000 N   0  0
   -5.0720   -6.3711    0.0000 C   0  0
   -2.9278   -8.4338    0.0000 C   0  0
   -3.6440   -8.8456    0.0000 C   0  0
   -3.6445   -9.6698    0.0000 C   0  0
   -2.9296  -10.0833    0.0000 C   0  0
   -2.2127   -9.6665    0.0000 N   0  0
   -2.2156   -8.8437    0.0000 C   0  0
   -1.5022   -8.4294    0.0000 O   0  0
   -0.7867   -8.8401    0.0000 C   0  0
   -0.7882   -9.6636    0.0000 C   0  0
   -0.0736  -10.0742    0.0000 C   0  0
    0.6409   -9.6599    0.0000 C   0  0
    0.6361   -8.8306    0.0000 C   0  0
   -0.0791   -8.4237    0.0000 C   0  0
    1.3569  -10.0696    0.0000 N   0  0
   -0.0851   -7.5987    0.0000 C   0  0
    1.3601  -10.8946    0.0000 C   0  0
    2.0761  -11.3044    0.0000 C   0  0
    0.6472  -11.3099    0.0000 O   0  0
    2.0754  -12.1303    0.0000 C   0  0
    2.7906  -12.5399    0.0000 C   0  0
    3.5045  -12.1246    0.0000 C   0  0
    3.4986  -11.2954    0.0000 C   0  0
    2.7829  -10.8894    0.0000 C   0  0
    4.2211  -12.5335    0.0000 Cl  0  0
  3  4  2  0
 15 16  1  0
  7  8  1  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
 29 32  1  0
M  END

><pIC50 value against TTDC00006>
5.63041310926366

><pIC50 value against TTDC00139>
6.47495519296316

$$$$

  SciTegic01161211252D

 27 30  0  0  0  0            999 V2000
   18.3402   -5.2333    0.0000 C   0  0
   18.3391   -6.0607    0.0000 C   0  0
   19.0539   -6.4735    0.0000 C   0  0
   19.0521   -4.8205    0.0000 C   0  0
   19.7675   -5.2297    0.0000 C   0  0
   19.7677   -6.0607    0.0000 C   0  0
   20.5582   -6.3173    0.0000 N   0  0
   21.0465   -5.6448    0.0000 N   0  0
   20.5578   -4.9727    0.0000 C   0  0
   20.9774   -4.2634    0.0000 C   0  0
   17.6257   -4.8210    0.0000 N   0  0
   16.9113   -5.2336    0.0000 C   0  0
   16.1967   -4.8213    0.0000 C   0  0
   16.9115   -6.0586    0.0000 O   0  0
   17.6243   -6.4726    0.0000 C   0  0
   15.4824   -5.2340    0.0000 C   0  0
   14.7316   -4.9007    0.0000 C   0  0
   14.1797   -5.5139    0.0000 C   0  0
   14.5924   -6.2283    0.0000 C   0  0
   15.3992   -6.0565    0.0000 S   0  0
   21.3833   -3.5458    0.0000 C   0  0
   21.7917   -2.8292    0.0000 C   0  0
   22.6176   -2.8272    0.0000 C   0  0
   23.0258   -2.1114    0.0000 C   0  0
   22.6093   -1.3985    0.0000 C   0  0
   21.7802   -1.4058    0.0000 C   0  0
   21.3757   -2.1222    0.0000 C   0  0
 12 13  1  0
  3  6  2  0
 12 14  2  0
  1  2  2  0
  2 15  1  0
  5  4  2  0
 13 16  1  0
 16 17  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
  4  1  1  0
 10 21  3  0
  9 10  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
  1 11  1  0
 23 24  1  0
 24 25  2  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 26 27  2  0
 27 22  1  0
M  END

><pIC50 value against TTDC00006>
6.61978875828839

><pIC50 value against TTDC00139>
6.95860731484177

$$$$

  SciTegic01161211243D

 25 27  0  0  0  0            999 V2000
    1.6921   -9.6207    0.0000 C   0  0
    1.6932  -10.4481    0.0000 C   0  0
    2.4091  -10.8591    0.0000 N   0  0
    3.1244  -10.4438    0.0000 C   0  0
    3.1193   -9.6133    0.0000 N   0  0
    2.4029   -9.2061    0.0000 C   0  0
    3.8406  -10.8533    0.0000 S   0  0
    2.3982   -8.3811    0.0000 N   0  0
    3.1103   -7.9646    0.0000 C   0  0
    3.8670   -8.2976    0.0000 C   0  0
    4.4155   -7.6813    0.0000 C   0  0
    3.9990   -6.9691    0.0000 N   0  0
    3.1930   -7.1453    0.0000 N   0  0
    3.8441  -11.6783    0.0000 C   0  0
    3.1298  -12.0928    0.0000 C   0  0
    3.1329  -12.9170    0.0000 C   0  0
    3.8497  -13.3273    0.0000 C   0  0
    4.5647  -12.9073    0.0000 C   0  0
    4.5581  -12.0845    0.0000 C   0  0
    3.8542  -14.1523    0.0000 N   0  0
    4.5709  -14.5608    0.0000 C   0  0
    4.5756  -15.3858    0.0000 C   0  0
    5.2831  -14.1444    0.0000 O   0  0
    5.2364   -7.7630    0.0000 C   0  0
    0.9794  -10.8619    0.0000 C   0  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
  1  2  2  0
  7 14  1  0
  4  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  9 10  1  0
 17 20  1  0
  4  5  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
  5  6  2  0
 21 23  2  0
  6  1  1  0
 11 24  1  0
 10 11  2  0
  2 25  1  0
M  END

><pIC50 value against TTDC00006>
7.74472749489669

><pIC50 value against TTDC00139>
6.65757731917779

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
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   -4.0811    0.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5037    0.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7896   -1.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0294    2.5636    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 23 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1 13  1  0  0  0  0 
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 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
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 15 16  2  0  0  0  0 
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 16 17  1  0  0  0  0 
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 17 18  2  0  0  0  0 
 13 30  1  0  0  0  0 
  4  1  1  0  0  0  0 
 30 31  1  0  0  0  0 
 18 19  1  0  0  0  0 
 31 32  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
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 20 15  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  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 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
 24 23  1  0  0  0  0 
 19 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.16115090926275

><pIC50 value against TTDC00139>
5.31875876262441

$$$$

  SciTegic01181116592D

 33 37  0  0  0  0            999 V2000
   -0.6098  -15.2333    0.0000 C   0  0
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    0.1021  -14.8205    0.0000 C   0  0
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    2.6393  -13.9379    0.0000 C   0  0
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   -0.6073  -17.7131    0.0000 C   0  0
   -1.3253  -17.2999    0.0000 S   0  0
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   -1.3243  -14.8210    0.0000 C   0  0
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   -6.9717  -20.7334    0.0000 C   0  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
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 21 23  1  0
 23 24  1  0
  2  3  2  0
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 11 12  2  0
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 23 28  1  0
 24 25  1  0
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 26 27  1  0
 27 28  1  0
 13 14  1  0
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 14 10  2  0
  9 10  1  0
 29 30  2  0
 29 31  1  0
  1  2  1  0
 31 32  1  0
  3 15  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

          11280715542D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    6.2625   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4292   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9792   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.1417   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3000   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.9583   -2.0375    0.0000 N   0  0  0  0  0  0           0  0  0
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   12.4625   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
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   13.2792   -3.6917    0.0000 F   0  0  0  0  0  0           0  0  0
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    1.9750   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8167   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -5.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1542   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9792   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
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  5  3  1  0     0  0
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  7  5  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 14  2  0     0  0
 12  2  2  0     0  0
 13 17  1  0     0  0
 14 16  1  0     0  0
 15  8  1  0     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 18 10  2  0     0  0
 19 18  1  0     0  0
 20 34  1  0     0  0
 21  8  1  0     0  0
 22 21  2  0     0  0
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 31 23  1  0     0  0
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 33 18  1  0     0  0
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 39 38  1  0     0  0
 40 32  1  0     0  0
 41 33  1  0     0  0
 19 15  2  0     0  0
 12 22  1  0     0  0
  7  9  1  0     0  0
 25 30  1  0     0  0
 23 39  2  0     0  0
M  END

><pIC50 value against TTDC00006>
6.65757731917779

><pIC50 value against TTDC00139>
9

$$$$

  Mrv0541 04051115152D          

 20 22  0  0  0  0            999 V2000
   -1.0783   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7927   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    1.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    1.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -0.5160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    0.1515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   -1.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    2.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -0.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  1  5  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  4  8  2  0  0  0  0
  9  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 20  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
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 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 16 17  1  0  0  0  0
M  END

><pIC50 value against TTDC00006>
5.6

><pIC50 value against TTDC00139>
5

$$$$

  SciTegic07111214002D

 34 36  0  0  0  0            999 V2000
    0.1652   -6.3958    0.0000 C   0  0
    0.1641   -7.2232    0.0000 N   0  0
    0.8789   -7.6360    0.0000 C   0  0
    0.8771   -5.9830    0.0000 C   0  0
    1.5925   -6.3922    0.0000 N   0  0
    1.5927   -7.2232    0.0000 C   0  0
    2.3832   -7.4798    0.0000 N   0  0
    2.8715   -6.8073    0.0000 C   0  0
    2.3827   -6.1354    0.0000 C   0  0
   -0.5493   -5.9835    0.0000 C   0  0
    0.8791   -8.4610    0.0000 N   0  0
    0.2100   -8.9428    0.0000 C   0  0
    2.8641   -5.4667    0.0000 C   0  0
    3.6845   -5.4671    0.0000 C   0  0
    3.9360   -4.6814    0.0000 N   0  0
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    2.6012   -4.6873    0.0000 C   0  0
   -0.5774   -8.6849    0.0000 C   0  0
   -1.0650   -9.3504    0.0000 C   0  0
   -0.5828  -10.0198    0.0000 N   0  0
    0.2029   -9.7680    0.0000 S   0  0
   -1.8900   -9.3471    0.0000 C   0  0
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   -1.8957  -10.7760    0.0000 C   0  0
   -2.3111  -11.4888    0.0000 C   0  0
   -4.3707  -10.7661    0.0000 O   0  0
   -3.1361  -11.4855    0.0000 F   0  0
   -1.9015  -12.2049    0.0000 F   0  0
   -2.7292  -12.2000    0.0000 F   0  0
    5.3812   -8.0000    0.0000 Cl  0  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
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 22 23  1  0
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 23 24  1  0
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  2  3  2  0
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 23 28  1  0
 13 14  1  0
 28 29  1  0
  3  6  1  0
 25 30  1  0
  1  2  1  0
 29 31  1  0
  5  4  1  0
 29 32  1  0
  6  7  2  0
 29 33  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic01181116592D

 30 34  0  0  0  0            999 V2000
   -2.0598   -5.9416    0.0000 C   0  0
   -2.0609   -6.7690    0.0000 N   0  0
   -1.3461   -7.1819    0.0000 C   0  0
   -1.3479   -5.5289    0.0000 C   0  0
   -0.6325   -5.9380    0.0000 N   0  0
   -0.6323   -6.7644    0.0000 C   0  0
    0.1538   -7.0196    0.0000 N   0  0
    0.6395   -6.3508    0.0000 C   0  0
    0.1534   -5.6824    0.0000 C   0  0
    0.4047   -4.9015    0.0000 C   0  0
    1.1893   -4.6462    0.0000 C   0  0
    1.1890   -3.8212    0.0000 N   0  0
    0.4042   -3.5666    0.0000 N   0  0
   -0.0804   -4.2342    0.0000 C   0  0
   -1.3439   -8.0069    0.0000 N   0  0
   -2.0573   -8.4214    0.0000 C   0  0
   -2.7753   -8.0082    0.0000 S   0  0
   -3.3879   -8.5608    0.0000 N   0  0
   -3.0517   -9.3142    0.0000 C   0  0
   -2.2314   -9.2272    0.0000 C   0  0
   -3.4636  -10.0291    0.0000 C   0  0
   -2.7743   -5.5293    0.0000 C   0  0
   -4.2886  -10.0298    0.0000 N   0  0
   -4.7011   -9.3151    0.0000 C   0  0
   -5.5225   -9.3139    0.0000 C   0  0
   -5.9382  -10.0269    0.0000 O   0  0
   -5.5263  -10.7428    0.0000 C   0  0
   -4.6987  -10.7457    0.0000 C   0  0
   -4.4875  -11.5375    0.0000 C   0  0
   -3.8750  -10.7417    0.0000 C   0  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 21 23  1  0
 23 24  1  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
 14 10  2  0
 28 30  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  CDK    9/16/09,9:50

 27 30  0  0  0  0  0  0  0  0999 V2000
   16.7924  -18.6850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2007  -19.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7840  -20.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0179  -19.4009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4237  -20.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0026  -20.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4074  -21.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2333  -21.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6526  -20.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2454  -20.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9674  -18.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5251  -21.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2415  -21.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2387  -20.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5233  -20.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8103  -21.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8115  -20.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0235  -20.3617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5352  -21.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0215  -21.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5215  -19.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2350  -18.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9504  -19.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6640  -18.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4182  -19.2957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5548  -17.9678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7483  -18.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0 
 13 14  1  0  0  0  0 
  7  8  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 17  1  0  0  0  0 
 16 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
  2  3  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 16  1  0  0  0  0 
  5  4  1  0  0  0  0 
 15 21  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 11  1  0  0  0  0 
 11 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 24  2  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.56863623584101

><pIC50 value against TTDC00139>
7.21467016498923

$$$$

  SciTegic07061118172D

 33 37  0  0  0  0            999 V2000
    0.0569   -3.5208    0.0000 C   0  0
    0.0557   -4.3482    0.0000 N   0  0
    0.7706   -4.7610    0.0000 C   0  0
    1.4870   -4.3477    0.0000 N   0  0
    1.4841   -3.5172    0.0000 C   0  0
    0.7688   -3.1080    0.0000 C   0  0
    2.1940   -3.1033    0.0000 C   0  0
    2.9103   -3.5148    0.0000 C   0  0
    2.8990   -1.8648    0.0000 C   0  0
    2.1896   -2.2817    0.0000 C   0  0
    3.6201   -2.2744    0.0000 C   0  0
    3.6185   -3.0982    0.0000 C   0  0
    4.4014   -3.3543    0.0000 N   0  0
    4.8870   -2.6888    0.0000 N   0  0
    4.4040   -2.0215    0.0000 C   0  0
    4.6605   -1.2373    0.0000 N   0  0
    0.7704   -5.5860    0.0000 N   0  0
   -0.6577   -3.1085    0.0000 N   0  0
   -0.6552   -2.2827    0.0000 C   0  0  1  0  0  0
   -1.3656   -1.8704    0.0000 C   0  0
   -2.0824   -2.2796    0.0000 C   0  0
   -2.0842   -3.1055    0.0000 C   0  0  1  0  0  0
   -1.3692   -3.5223    0.0000 C   0  0
   -2.8000   -3.5158    0.0000 C   0  0
   -2.8026   -4.3408    0.0000 O   0  0
   -3.5131   -3.1010    0.0000 N   0  0
   -4.2289   -3.5112    0.0000 C   0  0
   -4.9413   -3.0996    0.0000 C   0  0
   -5.6550   -3.5063    0.0000 C   0  0
   -5.6618   -4.3316    0.0000 C   0  0
   -4.9488   -4.7486    0.0000 C   0  0
   -4.2290   -4.3402    0.0000 C   0  0
    0.0604   -1.8720    0.0000 C   0  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 18 19  1  0
 11  9  1  0
  4  5  1  0
  9 10  2  0
 10  7  1  0
  5  7  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 11 12  2  0
 22 24  1  1
  2  3  1  0
 24 25  2  0
  5  6  2  0
 24 26  1  0
  6  1  1  0
 26 27  1  0
 27 28  1  0
  1  2  2  0
  3  4  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 15 11  1  0
 19 33  1  1
M  END

><pIC50 value against TTDC00006>
5.3

><pIC50 value against TTDC00139>
6

$$$$

  CDK    9/16/09,10:6

 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.7598    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -0.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325    0.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855   -0.7132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110   -0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    0.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    0.9420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    0.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657    0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548   -0.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -0.7159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884   -0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060   -1.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -1.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -1.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504    1.7628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    3.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6223   -1.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3349   -1.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 19  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 26  2  0  0  0  0 
  4  7  1  0  0  0  0 
 28 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 22 32  1  0  0  0  0 
  3  4  2  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
7.60205999132796

$$$$

  CDK    12/20/10,14:45

 37 41  0  0  0  0  0  0  0  0999 V2000
   12.9875  -13.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9292  -14.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0625  -13.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2875  -15.1042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2375  -13.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3167  -13.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4125  -15.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6542  -14.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1833  -14.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9292  -16.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1417  -15.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1417  -15.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000  -14.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6167  -12.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8250  -12.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7000  -15.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750  -15.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4250  -14.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5917  -11.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2375  -15.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708  -14.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167  -15.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4292  -16.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3625  -11.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0042  -10.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -12.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1208  -14.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7125  -15.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7667  -11.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583  -15.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4250  -12.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6792  -13.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1458  -14.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583  -15.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1500  -16.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292  -15.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292  -15.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  2  0  0  0  0 
  3  5  1  0  0  0  0 
  4 13  1  0  0  0  0 
  5  1  2  0  0  0  0 
  6  8  1  0  0  0  0 
  7  2  1  0  0  0  0 
  8  1  1  0  0  0  0 
  9  1  1  0  0  0  0 
 10  7  1  0  0  0  0 
 11  2  1  0  0  0  0 
 12 11  1  0  0  0  0 
 13 22  1  0  0  0  0 
 14  3  1  0  0  0  0 
 15  5  1  0  0  0  0 
 16  4  2  0  0  0  0 
 17  4  2  0  0  0  0 
 18 11  2  0  0  0  0 
 19 26  1  0  0  0  0 
 20  7  2  0  0  0  0 
 21  4  1  0  0  0  0 
 22 18  1  0  0  0  0 
 23 12  2  0  0  0  0 
 24 14  2  0  0  0  0 
 25 19  2  0  0  0  0 
 26 15  1  0  0  0  0 
 27  6  1  0  0  0  0 
 28 23  1  0  0  0  0 
 29 19  1  0  0  0  0 
 30 21  1  0  0  0  0 
 31 14  1  0  0  0  0 
 32 27  1  0  0  0  0 
 33 30  2  0  0  0  0 
 34 30  1  0  0  0  0 
 35 34  2  0  0  0  0 
 36 33  1  0  0  0  0 
 37 35  1  0  0  0  0 
  6  3  2  0  0  0  0 
 31 32  1  0  0  0  0 
 10 12  1  0  0  0  0 
 28 22  2  0  0  0  0 
 37 36  2  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.20065945054642

><pIC50 value against TTDC00139>
6.39577394691553

$$$$

  SciTegic11161115462D

 28 32  0  0  0  0            999 V2000
    3.6177  -19.0794    0.0000 C   0  0
    3.6166  -19.9066    0.0000 N   0  0
    4.3308  -20.3195    0.0000 C   0  0
    4.3292  -18.6667    0.0000 C   0  0
    5.0440  -19.0761    0.0000 N   0  0
    5.0441  -19.9021    0.0000 C   0  0
    5.8297  -20.1574    0.0000 N   0  0
    6.3153  -19.4890    0.0000 C   0  0
    5.8296  -18.8208    0.0000 C   0  0
    6.0821  -18.0375    0.0000 C   0  0
    6.8667  -17.7825    0.0000 C   0  0
    6.8666  -16.9574    0.0000 N   0  0
    6.0819  -16.7026    0.0000 N   0  0
    5.5972  -17.3701    0.0000 C   0  0
    4.3331  -21.1444    0.0000 N   0  0
    3.6197  -21.5588    0.0000 C   0  0
    2.8616  -21.2245    0.0000 S   0  0
    2.3112  -21.8390    0.0000 N   0  0
    2.7257  -22.5523    0.0000 C   0  0
    3.5320  -22.3785    0.0000 C   0  0
    2.3922  -23.3070    0.0000 C   0  0
    2.9030  -18.6672    0.0000 C   0  0
    2.9028  -17.8422    0.0000 N   0  0
    3.6208  -17.4346    0.0000 C   0  0
    3.6224  -16.6132    0.0000 C   0  0
    2.9097  -16.1971    0.0000 O   0  0
    2.1935  -16.6086    0.0000 C   0  0
    2.1902  -17.4363    0.0000 C   0  0
 13 14  1  0
 14 10  2  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END

><pIC50 value against TTDC00006>
7.30102999566398

><pIC50 value against TTDC00139>
6.95860731484177

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
    6.6466    1.1395    0.0000 C   0  0
    6.6256    0.3123    0.0000 C   0  0
    7.3306   -0.1128    0.0000 C   0  0
    8.0570    0.2786    0.0000 C   0  0
    8.0737    1.1096    0.0000 C   0  0
    7.3679    1.5352    0.0000 C   0  0
    8.7962    1.5112    0.0000 C   0  0
    9.4694    1.0260    0.0000 C   0  0
   10.1369    1.5139    0.0000 C   0  0
    9.8774    2.2983    0.0000 N   0  0
    9.0525    2.2968    0.0000 N   0  0
   10.3630    2.9673    0.0000 C   0  0
    9.4727    0.2010    0.0000 C   0  0
    8.7586   -0.2082    0.0000 C   0  0
    8.7614   -1.0323    0.0000 C   0  0
    9.4787   -1.4453    0.0000 N   0  0
   10.1880   -0.2005    0.0000 C   0  0
   10.1967   -1.0198    0.0000 C   0  0
   10.9789   -1.2681    0.0000 N   0  0
   11.4508   -0.5991    0.0000 C   0  0
   10.9650    0.0595    0.0000 C   0  0
    5.9057   -0.0809    0.0000 N   0  0
    5.8862   -0.9055    0.0000 C   0  0
    5.1617   -1.3034    0.0000 N   0  0
    6.5866   -1.3372    0.0000 O   0  0
    4.4566   -0.8719    0.0000 C   0  0
    4.4772   -0.0462    0.0000 C   0  0
    3.0492   -0.0092    0.0000 C   0  0
    3.0279   -0.8348    0.0000 C   0  0
    3.7761    0.3804    0.0000 C   0  0
    3.7333   -1.2708    0.0000 C   0  0
   11.1836    2.8784    0.0000 C   0  0
   11.6693    3.5474    0.0000 C   0  0
   12.4899    3.4632    0.0000 O   0  0
   11.5186    2.1296    0.0000 O   0  0
 17 13  1  0
 17 18  2  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
  9 10  1  0
  2 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  1  0
  5  6  2  0
 23 25  2  0
 10 12  1  0
 24 26  1  0
 26 27  2  0
  6  1  1  0
 28 29  1  0
  8 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 26 31  1  0
 27 30  1  0
 30 28  2  0
 29 31  2  0
 14 15  1  0
 12 32  1  0
  7  8  1  0
 32 33  1  0
 15 16  2  0
 33 34  1  0
 16 18  1  0
 32 35  1  0
M  END

><pIC50 value against TTDC00006>
6.42365864979421

><pIC50 value against TTDC00139>
9

$$$$

          11280715502D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    6.2144  -13.2112    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1080  -12.3916    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8521  -12.0400    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4202  -12.6371    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0254  -13.3628    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3805  -14.1047    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9137  -14.7868    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2013  -14.1703    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3822  -11.9967    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3174   -9.5226    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0431   -9.9174    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0342  -10.7433    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3621  -11.1744    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6363  -10.7795    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9329  -11.2106    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1759  -10.8159    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1869   -9.9935    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8904   -9.5624    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6139   -9.9537    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4612   -9.5987    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4410   -8.7763    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7152   -8.3815    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6929   -7.5556    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2212   -5.9437    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9469   -6.3384    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9671   -7.1608    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2637   -7.5919    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4599   -7.2006    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4822   -6.3747    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5037  -11.2470    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7801  -10.8557    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5587  -14.9158    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3793  -14.9813    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7366  -15.7267    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2676  -16.4053    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4470  -16.3397    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0896  -15.5943    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6228  -17.1472    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  1  5  1  0     0  0
  6  7  2  0     0  0
  6  8  1  0     0  0
  5  6  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 10 19  1  0     0  0
 14 19  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 20 21  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 24 29  1  0     0  0
 23 26  1  0     0  0
 17 20  1  0     0  0
 30 31  1  0     0  0
 16 30  1  0     0  0
  9 13  1  0     0  0
  2  9  1  0     0  0
 32 33  2  0     0  0
 33 34  1  0     0  0
 34 35  2  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 32 37  1  0     0  0
 35 38  1  0     0  0
  8 32  1  0     0  0
M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
7.30980391997149

$$$$

  CDK    12/20/10,14:45

 43 49  0  0  0  0  0  0  0  0999 V2000
    8.2208   -8.3917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5042   -8.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2083   -7.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1458   -8.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2833   -6.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -6.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5375   -7.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6333   -9.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8708   -8.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4000   -7.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3625   -8.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1458   -9.8833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9333   -8.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3625   -9.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7542   -8.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6458   -8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8083   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9833   -5.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208   -9.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8333   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458   -6.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958   -7.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208   -7.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -9.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2000   -9.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208   -6.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9333   -9.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6458  -10.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208   -4.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5792   -5.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -5.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3417   -7.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792   -4.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792   -6.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -7.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6458   -6.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9000   -7.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7500   -6.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -4.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -8.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917   -7.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -8.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  3  2  0  0  0  0 
  7  9  1  0  0  0  0 
  8  4  1  0  0  0  0 
  9  3  1  0  0  0  0 
 10  4  2  0  0  0  0 
 11 16  2  0  0  0  0 
 12 14  1  0  0  0  0 
 13  1  1  0  0  0  0 
 14 28  2  0  0  0  0 
 15  2  1  0  0  0  0 
 16 13  1  0  0  0  0 
 17 26  1  0  0  0  0 
 18 17  1  0  0  0  0 
 19  2  1  0  0  0  0 
 20  5  1  0  0  0  0 
 21  6  1  0  0  0  0 
 22  1  2  0  0  0  0 
 23  1  2  0  0  0  0 
 24  8  2  0  0  0  0 
 25 15  2  0  0  0  0 
 26 21  1  0  0  0  0 
 27 13  2  0  0  0  0 
 28 27  1  0  0  0  0 
 29 17  2  0  0  0  0 
 30 19  1  0  0  0  0 
 31 20  2  0  0  0  0 
 32 39  1  0  0  0  0 
 33  7  1  0  0  0  0 
 34 18  1  0  0  0  0 
 35 18  1  0  0  0  0 
 36 15  1  0  0  0  0 
 37 20  1  0  0  0  0 
 38 33  1  0  0  0  0 
 39 35  1  0  0  0  0 
 40 34  1  0  0  0  0 
 41 25  1  0  0  0  0 
 42 36  2  0  0  0  0 
 43 42  1  0  0  0  0 
 30 25  1  0  0  0  0 
 14 11  1  0  0  0  0 
 41 43  2  0  0  0  0 
  8 12  1  0  0  0  0 
  7  5  2  0  0  0  0 
 37 38  1  0  0  0  0 
 32 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.24949160514865

><pIC50 value against TTDC00139>
5.50113831100712

$$$$

  SciTegic01181116592D

 31 35  0  0  0  0            999 V2000
    6.3652  -22.1250    0.0000 C   0  0
    6.3641  -22.9523    0.0000 N   0  0
    7.0789  -23.3652    0.0000 C   0  0
    7.0771  -21.7122    0.0000 C   0  0
    7.7925  -22.1213    0.0000 N   0  0
    7.7927  -22.9478    0.0000 C   0  0
    8.5788  -23.2029    0.0000 N   0  0
    9.0645  -22.5341    0.0000 C   0  0
    8.5784  -21.8658    0.0000 C   0  0
    8.8297  -21.0848    0.0000 C   0  0
    9.6143  -20.8296    0.0000 C   0  0
    9.6140  -20.0046    0.0000 N   0  0
    8.8292  -19.7499    0.0000 N   0  0
    8.3446  -20.4175    0.0000 C   0  0
    7.0811  -24.1902    0.0000 N   0  0
    6.3677  -24.6047    0.0000 C   0  0
    5.6497  -24.1916    0.0000 S   0  0
    5.0371  -24.7441    0.0000 N   0  0
    5.3733  -25.4975    0.0000 C   0  0
    6.1936  -25.4105    0.0000 C   0  0
    4.9614  -26.2124    0.0000 C   0  0
    5.6507  -21.7126    0.0000 C   0  0
    4.1364  -26.2132    0.0000 N   0  0
    3.7239  -25.4984    0.0000 C   0  0
    2.9025  -25.4972    0.0000 C   0  0
    2.4868  -26.2102    0.0000 N   0  0
    2.8987  -26.9262    0.0000 C   0  0
    3.7263  -26.9291    0.0000 C   0  0
    1.6618  -26.2079    0.0000 C   0  0
    1.2472  -26.9212    0.0000 C   0  0
    0.4222  -26.9188    0.0000 O   0  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 21 23  1  0
 23 24  1  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  1  0
 26 29  1  0
 14 10  2  0
 29 30  1  0
  9 10  1  0
 30 31  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic01161211252D

 41 46  0  0  0  0            999 V2000
   13.0685   -1.7213    0.0000 C   0  0
   13.0508   -0.8968    0.0000 C   0  0
   13.7576   -0.4712    0.0000 C   0  0
   14.4821   -0.8704    0.0000 C   0  0
   14.4957   -1.6975    0.0000 C   0  0
   13.7889   -2.1230    0.0000 N   0  0
   12.2876   -1.9913    0.0000 N   0  0
   12.2634   -0.6558    0.0000 C   0  0
   11.7895   -1.3318    0.0000 C   0  0
   10.9649   -1.3494    0.0000 C   0  0
   10.5633   -2.0699    0.0000 C   0  0
    9.7427   -2.0852    0.0000 C   0  0
    9.3172   -1.3784    0.0000 C   0  0
    9.7124   -0.6563    0.0000 C   0  0
   10.5394   -0.6426    0.0000 C   0  0
    8.4901   -1.3921    0.0000 C   0  0
    8.0909   -2.1166    0.0000 N   0  0
    8.5165   -2.8234    0.0000 C   0  0
    8.1148   -3.5439    0.0000 C   0  0
    7.2942   -3.5592    0.0000 O   0  0
    6.8687   -2.8524    0.0000 C   0  0
    7.2639   -2.1302    0.0000 C   0  0
   13.3089    1.6171    0.0000 N   0  0
   14.1320    1.6283    0.0000 N   0  0
   14.4018    0.8474    0.0000 C   0  0
   13.7439    0.3558    0.0000 C   0  0
   13.0704    0.8256    0.0000 C   0  0
   12.8132    2.2726    0.0000 C   0  0
   13.1304    3.0321    0.0000 C   0  0
   15.1204    0.4384    0.0000 C   0  0
   15.8284    0.8573    0.0000 C   0  0
   16.5488    0.4448    0.0000 C   0  0
   16.5494   -0.3806    0.0000 C   0  0
   15.8399   -0.7950    0.0000 C   0  0
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   17.2683   -0.7886    0.0000 N   0  0
   17.9822   -0.3728    0.0000 C   0  0
   18.6966   -0.7823    0.0000 O   0  0
   17.9772    0.4511    0.0000 N   0  0
   18.6910    0.8670    0.0000 C   0  0
   17.2607    0.8601    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  2  0
  7  9  1  0
  1  7  1  0
  2  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 16 17  1  0
 13 16  1  0
  9 10  1  0
 23 24  1  0
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 25 26  1  0
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 28 29  1  0
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 32 33  1  0
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 37 38  2  0
 37 39  1  0
 39 40  1  0
 36 37  1  0
 33 36  1  0
 25 30  1  0
  3 26  1  0
 39 41  1  0
M  END

><pIC50 value against TTDC00006>
6.60205999132796

><pIC50 value against TTDC00139>
8.09151498112135

$$$$

  SciTegic07111214002D

 31 34  0  0  0  0            999 V2000
   -0.5598  -13.7166    0.0000 C   0  0
   -0.5609  -14.5440    0.0000 N   0  0
    0.1539  -14.9569    0.0000 C   0  0
    0.1521  -13.3039    0.0000 C   0  0
    0.8675  -13.7130    0.0000 N   0  0
    0.8677  -14.5440    0.0000 C   0  0
    1.6582  -14.8006    0.0000 N   0  0
    2.1465  -14.1281    0.0000 C   0  0
    1.6577  -13.4562    0.0000 C   0  0
   -1.2743  -13.3043    0.0000 C   0  0
    0.1541  -15.7819    0.0000 N   0  0
   -0.5150  -16.2637    0.0000 C   0  0
    2.1391  -12.7875    0.0000 C   0  0
    2.9595  -12.7880    0.0000 C   0  0
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   -1.3024  -16.0057    0.0000 C   0  0
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   -0.5221  -17.0888    0.0000 S   0  0
   -2.6150  -16.6679    0.0000 C   0  0
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   -3.8546  -17.3722    0.0000 C   0  0
   -4.2699  -18.0809    0.0000 C   0  0
   -3.8638  -18.7994    0.0000 C   0  0
   -3.0378  -18.8047    0.0000 C   0  0
   -2.6180  -18.0915    0.0000 C   0  0
   -4.4542  -19.3792    0.0000 F   0  0
   -3.6542  -19.5917    0.0000 F   0  0
    4.5687  -13.9375    0.0000 Cl  0  0
  1  2  1  0
  5  4  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
 19 22  1  0
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 22 23  1  0
 23 24  1  0
  3 11  1  0
 11 12  1  0
  2  3  2  0
  9 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  1  0
 26 29  1  0
  3  6  1  0
 26 30  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic01161211243D

 28 31  0  0  0  0            999 V2000
   11.1815    0.4812    0.0000 C   0  0
   11.1803   -0.3463    0.0000 C   0  0
   11.8932   -0.7592    0.0000 C   0  0
   11.8912    0.8941    0.0000 C   0  0
   12.6093    0.4853    0.0000 C   0  0
   12.6104   -0.3421    0.0000 C   0  0
   13.3263   -0.7530    0.0000 N   0  0
   14.0416   -0.3378    0.0000 C   0  0
   14.0366    0.4927    0.0000 N   0  0
   13.3202    0.8999    0.0000 C   0  0
   14.7578   -0.7473    0.0000 S   0  0
   14.7720   -1.5756    0.0000 C   0  0
   14.0662   -2.0016    0.0000 C   0  0
   14.0866   -2.8256    0.0000 C   0  0
   14.8118   -3.2207    0.0000 C   0  0
   15.5179   -2.7858    0.0000 C   0  0
   15.4939   -1.9633    0.0000 C   0  0
   13.3154    1.7249    0.0000 N   0  0
   14.0275    2.1414    0.0000 C   0  0
   14.7842    1.8085    0.0000 C   0  0
   15.3328    2.4247    0.0000 C   0  0
   14.9162    3.1369    0.0000 N   0  0
   14.1103    2.9607    0.0000 N   0  0
   16.1537    2.3431    0.0000 C   0  0
   14.8338   -4.0454    0.0000 O   0  0
   14.1306   -4.4768    0.0000 C   0  0
   13.3826   -3.2557    0.0000 O   0  0
   12.6582   -2.8610    0.0000 C   0  0
  3  6  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  1  2  2  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
 17 12  1  0
  5  4  2  0
 10 18  1  0
  8  9  1  0
 18 19  1  0
 19 20  1  0
  4  1  1  0
  9 10  2  0
 10  5  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
  8 11  1  0
 21 24  1  0
  2  3  1  0
 15 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 14 27  1  0
 12 13  2  0
 27 28  1  0
M  END

><pIC50 value against TTDC00006>
7.76955107862173

><pIC50 value against TTDC00139>
6.92081875395237

$$$$

  SciTegic01161211233D

 31 35  0  0  0  0            999 V2000
    0.6782  -18.7052    0.0000 C   0  0
    0.6771  -19.5332    0.0000 C   0  0
    1.3924  -19.9464    0.0000 C   0  0
    2.1093  -19.5327    0.0000 C   0  0
    2.1065  -18.7016    0.0000 C   0  0
    1.3906  -18.2922    0.0000 C   0  0
    2.8200  -18.2861    0.0000 C   0  0
    3.5792  -18.6183    0.0000 N   0  0
    2.9070  -17.4641    0.0000 S   0  0
    3.7138  -17.2893    0.0000 C   0  0
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    4.9445  -16.5755    0.0000 C   0  0
    4.1195  -16.5755    0.0000 C   0  0
   -0.0382  -19.9454    0.0000 N   0  0
   -0.7529  -19.5321    0.0000 C   0  0
   -0.7518  -18.7066    0.0000 N   0  0
   -1.4657  -18.2933    0.0000 C   0  0
   -2.1820  -18.7056    0.0000 C   0  0
   -2.1800  -19.5355    0.0000 C   0  0
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   -3.6974  -18.7233    0.0000 C   0  0
   -4.5035  -18.5523    0.0000 C   0  0
   -4.9152  -19.2661    0.0000 N   0  0
   -4.3635  -19.8781    0.0000 N   0  0
   -4.7242  -17.7504    0.0000 C   0  0
    1.3881  -17.4666    0.0000 O   0  0
    2.1019  -17.0516    0.0000 C   0  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
 10 11  2  0
 21 22  2  0
 22 17  1  0
  4  5  1  0
 21 23  1  0
 23 24  1  0
  2  3  1  0
 24 25  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  5  7  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 10 15  1  0
 26 29  1  0
 11 12  1  0
  6 30  1  0
 12 13  2  0
 30 31  1  0
M  END

><pIC50 value against TTDC00006>
6.49485002168009

><pIC50 value against TTDC00139>
5.50863830616573

$$$$

          11280715542D 1   1.00000     0.00000     0

 39 43  0     1  0            999 V2000
    6.2417   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -0.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7042   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2500   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -0.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5292   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3917   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.5667   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
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    6.2500   -4.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7292   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2208   -4.0083    0.0000 C   0  0  1  0  0  0           0  0  0
   11.8667   -2.2292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1042   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5542   -3.7292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2417   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.0917   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1833   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3625   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
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  7  5  2  0     0  0
  8  4  1  0     0  0
  9  3  2  0     0  0
 10 13  2  0     0  0
 11 15  1  0     0  0
 12  1  2  0     0  0
 13 14  1  0     0  0
 14 11  1  0     0  0
 15  7  1  0     0  0
 16 28  1  0     0  0
 17 20  2  0     0  0
 18  3  1  0     0  0
 19  9  1  0     0  0
 20 12  1  0     0  0
 21 10  1  0     0  0
 22 11  2  0     0  0
 23 16  1  0     0  0
 24 10  1  0     0  0
 25 26  1  0     0  0
 26 18  2  0     0  0
 27 21  1  0     0  0
 28 30  1  0     0  0
 29 16  1  0     0  0
 30 39  1  0     0  0
 31 13  1  0     0  0
 32 25  1  0     0  0
 33 36  1  0     0  0
 34 29  1  0     0  0
 35 31  2  0     0  0
 23 36  1  6     0  0
 37 35  1  0     0  0
 38 23  1  0     0  0
 39 32  1  0     0  0
  9 17  1  0     0  0
  7  8  1  0     0  0
 25 19  2  0     0  0
 21 37  2  0     0  0
 38 34  1  0     0  0
M  END

><pIC50 value against TTDC00006>
6.02227639471115

><pIC50 value against TTDC00139>
9

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
    8.6444  -25.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6432  -26.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3581  -26.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3563  -24.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0716  -25.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0724  -26.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877  -26.5258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5027  -26.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4980  -25.2811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7821  -24.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284  -26.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143  -26.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9298  -24.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9296  -24.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777  -24.0489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4900  -23.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2020  -24.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9138  -23.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9099  -22.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1882  -22.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4794  -22.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6201  -22.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3760  -22.7177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7009  -21.5662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5067  -21.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9233  -22.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1567  -21.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7351  -20.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9119  -20.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995  -26.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9283  -27.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1809  -21.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
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 10  5  1  0  0  0  0 
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 25 26  2  0  0  0  0 
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 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 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 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.63827216398241

><pIC50 value against TTDC00139>
6.58502665202918

$$$$

  SciTegic01161211252D

 29 33  0  0  0  0            999 V2000
   20.0563  -23.9531    0.0000 N   0  0
   20.7744  -23.5427    0.0000 C   0  0
   20.7750  -22.7122    0.0000 N   0  0
   20.0613  -22.3001    0.0000 C   0  0
   18.5551  -23.7889    0.0000 C   0  0
   19.3432  -23.5373    0.0000 C   0  0
   19.3464  -22.7094    0.0000 C   0  0
   18.5593  -22.4519    0.0000 S   0  0
   18.0724  -23.1215    0.0000 C   0  0
   20.0629  -21.4751    0.0000 N   0  0
   20.7782  -21.0640    0.0000 C   0  0
   20.7797  -20.2390    0.0000 C   0  0
   21.4950  -19.8278    0.0000 C   0  0
   22.2096  -20.2377    0.0000 C   0  0
   22.9204  -19.8204    0.0000 C   0  0
   22.9144  -18.9945    0.0000 C   0  0
   22.1917  -18.5878    0.0000 C   0  0
   21.4839  -19.0074    0.0000 C   0  0
   23.6251  -18.5755    0.0000 N   0  0
   24.3433  -18.9815    0.0000 C   0  0
   24.4333  -19.8015    0.0000 N   0  0
   25.0901  -18.6395    0.0000 N   0  0
   25.6478  -19.2474    0.0000 C   0  0
   25.2383  -19.9637    0.0000 C   0  0
   25.6538  -20.6742    0.0000 N   0  0
   26.4785  -20.6698    0.0000 C   0  0
   26.8861  -19.9489    0.0000 C   0  0
   26.4683  -19.2413    0.0000 C   0  0
   27.7110  -19.9411    0.0000 Cl  0  0
 13 14  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  5  6  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
 16 19  1  0
  9  5  2  0
 19 20  1  0
 20 21  1  0
  4  7  1  0
  4 10  1  0
 21 24  1  0
 23 22  1  0
 22 20  2  0
  6  7  2  0
 10 11  1  0
 23 24  2  0
  1  2  2  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  2  3  1  0
 27 29  1  0
M  END

><pIC50 value against TTDC00006>
7.69897000433602

><pIC50 value against TTDC00139>
8

$$$$

  CDK    12/20/10,14:45

 40 45  0  0  0  0  0  0  0  0999 V2000
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    1.6917    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542   -0.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -2.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5333    2.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9417   -1.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7250    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375   -1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000    2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0 
  3 11  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  2  2  0  0  0  0 
  6  8  1  0  0  0  0 
  7  3  1  0  0  0  0 
  8  2  1  0  0  0  0 
  9  3  2  0  0  0  0 
 10 12  1  0  0  0  0 
 11 21  2  0  0  0  0 
 12 26  2  0  0  0  0 
 13  1  1  0  0  0  0 
 14 24  1  0  0  0  0 
 15 14  1  0  0  0  0 
 16  4  1  0  0  0  0 
 17  5  1  0  0  0  0 
 18  1  2  0  0  0  0 
 19  1  2  0  0  0  0 
 20  1  1  0  0  0  0 
 21 23  1  0  0  0  0 
 22  7  2  0  0  0  0 
 23 13  1  0  0  0  0 
 24 17  1  0  0  0  0 
 25 14  2  0  0  0  0 
 26 29  1  0  0  0  0 
 27 16  2  0  0  0  0 
 28  6  1  0  0  0  0 
 29 23  2  0  0  0  0 
 30 15  1  0  0  0  0 
 31 15  1  0  0  0  0 
 32 16  1  0  0  0  0 
 33 28  1  0  0  0  0 
 34 20  2  0  0  0  0 
 35 20  1  0  0  0  0 
 36 31  1  0  0  0  0 
 37 30  1  0  0  0  0 
 38 35  2  0  0  0  0 
 39 34  1  0  0  0  0 
 40 38  1  0  0  0  0 
 40 39  2  0  0  0  0 
 12 11  1  0  0  0  0 
  7 10  1  0  0  0  0 
  6  4  2  0  0  0  0 
 32 33  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.66154350639539

><pIC50 value against TTDC00139>
6.14327110961712

$$$$

  SciTegic01161211212D

 42 47  0  0  0  0            999 V2000
   16.4430   -0.7968    0.0000 N   0  0
   17.1546   -0.3746    0.0000 C   0  0
   17.8745   -0.7822    0.0000 O   0  0
   17.1461    0.4505    0.0000 N   0  0
   17.8578    0.8680    0.0000 C   0  0
   17.8493    1.6932    0.0000 C   0  0
   18.5562    2.1153    0.0000 C   0  0
   19.2762    1.7077    0.0000 C   0  0
   19.2845    0.8825    0.0000 C   0  0
   18.5730    0.4650    0.0000 C   0  0
   15.7230   -0.3892    0.0000 C   0  0
   15.0162   -0.8113    0.0000 C   0  0
   14.2961   -0.4037    0.0000 C   0  0
   14.2878    0.4214    0.0000 C   0  0
   14.9993    0.8389    0.0000 C   0  0
   15.7146    0.4359    0.0000 C   0  0
   12.4945    1.6224    0.0000 N   0  0
   13.3210    1.6137    0.0000 N   0  0
   13.5678    0.8244    0.0000 C   0  0
   12.8941    0.3476    0.0000 C   0  0
   12.2336    0.8398    0.0000 C   0  0
   12.1569   -1.7034    0.0000 C   0  0
   12.1665   -0.8817    0.0000 C   0  0
   12.8854   -0.4787    0.0000 C   0  0
   13.5946   -0.8975    0.0000 C   0  0
   13.5896   -1.7183    0.0000 C   0  0
   12.8671   -2.1267    0.0000 N   0  0
   11.3689   -1.9549    0.0000 N   0  0
   11.3829   -0.6160    0.0000 C   0  0
   10.8918   -1.2811    0.0000 C   0  0
   10.0700   -1.2715    0.0000 C   0  0
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    9.5562   -3.4086    0.0000 C   0  0
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   12.0221    2.2972    0.0000 C   0  0
   12.3634    3.0474    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
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  9 10  1  0
  5 10  2  0
  4  5  1  0
 11 12  1  0
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 13 14  1  0
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 17 21  1  0
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 29 30  2  0
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 33 34  1  0
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 31 32  1  0
 30 31  1  0
 20 24  1  0
 41 42  1  0
 17 41  1  0
 14 19  1  0
  1 11  1  0
M  END

><pIC50 value against TTDC00006>
5.61172113654036

><pIC50 value against TTDC00139>
7.65757731917779

$$$$

          11280715542D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    5.0625   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -2.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7792   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3417   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
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    8.6000   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.3708   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  1  1  0     0  0
  3  6  1  0     0  0
  4  3  2  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  5  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11  2  2  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 10  2  0     0  0
 16 15  1  0     0  0
 17  8  1  0     0  0
 18 12  1  0     0  0
 19 17  2  0     0  0
 20 18  1  0     0  0
 21 12  2  0     0  0
 22 20  2  0     0  0
 23 22  1  0     0  0
 24 16  1  0     0  0
 25 15  1  0     0  0
 26 32  1  0     0  0
 27 23  1  0     0  0
 28 33  1  0     0  0
 29 36  1  0     0  0
 30 31  2  0     0  0
 31 20  1  0     0  0
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 34 30  1  0     0  0
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 36 35  1  0     0  0
 37 25  1  0     0  0
 16 13  2  0     0  0
 19 11  1  0     0  0
  7  9  1  0     0  0
 23 34  2  0     0  0
M  END

><pIC50 value against TTDC00006>
6.16115090926275

><pIC50 value against TTDC00139>
9

$$$$

  Mrv0541 04051115152D          

 36 41  0  0  0  0            999 V2000
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   -3.6318   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1568   -0.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    2.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031    2.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 34  1  1  0  0  0  0
  2 35  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 36  6  2  0  0  0  0
  7 10  1  0  0  0  0
  8 30  2  0  0  0  0
 31  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  2  0  0  0  0
 11 33  1  0  0  0  0
 29 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 15 25  2  0  0  0  0
 12 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  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
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 16 23  2  0  0  0  0
 24 14  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30  9  1  0  0  0  0
 32 31  2  0  0  0  0
  7 32  1  0  0  0  0
 32 11  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  2  0  0  0  0
 36  1  1  0  0  0  0
 36  2  1  0  0  0  0
M  END

><pIC50 value against TTDC00006>
7.55284196865778

><pIC50 value against TTDC00139>
7.11350927482752

$$$$

  SciTegic01161211242D

 26 29  0  0  0  0            999 V2000
   15.5016  -12.1918    0.0000 C   0  0
   16.0546  -12.8040    0.0000 C   0  0
   16.8064  -12.4711    0.0000 C   0  0
   16.7222  -11.6490    0.0000 N   0  0
   15.9142  -11.4765    0.0000 N   0  0
   17.3385  -11.0960    0.0000 C   0  0
   16.0587  -13.6264    0.0000 C   0  0
   15.3432  -14.0452    0.0000 C   0  0
   15.3477  -14.8708    0.0000 C   0  0
   16.0669  -15.2785    0.0000 N   0  0
   16.7709  -14.0346    0.0000 C   0  0
   16.7752  -14.8546    0.0000 C   0  0
   17.5566  -15.1027    0.0000 N   0  0
   18.0368  -14.4359    0.0000 C   0  0
   17.5496  -13.7785    0.0000 C   0  0
   18.8614  -14.4302    0.0000 C   0  0
   19.2757  -15.1458    0.0000 C   0  0
   20.1013  -15.1418    0.0000 C   0  0
   20.5136  -14.4229    0.0000 C   0  0
   20.0901  -13.7107    0.0000 C   0  0
   19.2660  -13.7182    0.0000 C   0  0
   20.4990  -12.9909    0.0000 C   0  0
   21.3253  -12.9836    0.0000 N   0  0
   21.7301  -12.2638    0.0000 C   0  0
   21.7427  -13.6962    0.0000 C   0  0
   14.6251  -13.6334    0.0000 Cl  0  0
  4  6  1  0
  2  3  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
  3  4  1  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
 10 12  1  0
 20 21  2  0
 21 16  1  0
 14 16  1  0
 11  7  1  0
 20 22  1  0
  2  7  1  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
  5  1  2  0
 23 25  1  0
  1  2  1  0
  8 26  1  0
M  END

><pIC50 value against TTDC00006>
8.20760831050175

><pIC50 value against TTDC00139>
9.3

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
    4.5569  -10.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557  -11.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705  -11.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2687  -10.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841  -10.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849  -11.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7002  -11.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152  -11.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104  -10.6853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6945  -10.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409  -11.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268  -11.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902   -9.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024   -9.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145   -9.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8263   -9.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8223   -8.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007   -7.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918   -8.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5326   -7.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2885   -8.1219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6134   -6.9704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   -6.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8358   -7.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -7.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0692   -6.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6475   -6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8244   -6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4380  -11.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429  -12.7497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711  -13.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900  -12.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593  -13.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935   -6.9739    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424  -10.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -9.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
  5  6  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 29  1  0  0  0  0 
 10 13  1  0  0  0  0 
 29 30  1  0  0  0  0 
  1  2  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 13 14  1  0  0  0  0 
  7  8  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 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  8  9  1  0  0  0  0 
 34 37  1  0  0  0  0 
 16 17  2  0  0  0  0 
  4  1  1  0  0  0  0 
 18 38  1  0  0  0  0 
 17 18  1  0  0  0  0 
  1 39  1  0  0  0  0 
  9 10  2  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.04575749056067

><pIC50 value against TTDC00139>
7.56863623584101

$$$$

          11280715502D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    8.3191  -17.3501    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5688  -17.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9887  -16.8654    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4081  -18.1683    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1145  -17.2443    0.0000 S   0  0  0  0  0  0           0  0  0
    5.6298  -17.9139    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1145  -18.5794    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8992  -18.3264    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8992  -17.5014    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8048  -17.9139    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5673  -20.0574    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3923  -20.0574    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8048  -19.3415    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3923  -18.6256    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5673  -18.6256    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.3298  -17.9139    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.3298  -19.3415    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1548  -19.3415    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.6521  -19.6407    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.6145  -18.6031    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1634  -17.9908    0.0000 O   0  0  0  0  0  0           0  0  0
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    9.2473  -19.3282    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0017  -19.6616    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6672  -19.1769    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5824  -18.3587    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8279  -18.0211    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0866  -20.4839    0.0000 N   0  0  3  0  0  0           0  0  0
    9.4170  -20.9687    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8410  -20.8174    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  5  9  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 11 20  1  0     0  0
 15 20  1  0     0  0
 21 22  1  0     0  0
 17 21  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 23 24  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 27 31  1  0     0  0
 32 33  1  0     0  0
 28 32  1  1     0  0
 26 27  1  0     0  0
 18 23  1  0     0  0
 10 14  1  0     0  0
  6 10  1  0     0  0
  2  9  1  0     0  0
 34 35  2  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 39  2  0     0  0
 34 39  1  0     0  0
 40 41  1  0     0  0
 40 42  1  0     0  0
 36 40  1  0     0  0
  4 34  1  0     0  0
M  END

><pIC50 value against TTDC00006>
6.31605286924849

><pIC50 value against TTDC00139>
7.31875876262441

$$$$

  CDK    9/16/09,9:50

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

><pIC50 value against TTDC00006>
6.11690664142431

><pIC50 value against TTDC00139>
7.34678748622466

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   -1.0264   -8.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -8.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -9.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -7.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -8.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -8.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -9.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   -8.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -7.9939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -7.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436   -9.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -8.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -7.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -6.7627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -6.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -6.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -6.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -5.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195   -5.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -5.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -5.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108   -5.4286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -4.2778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0852   -4.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924   -4.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2486   -3.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -8.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -7.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756   -8.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5883   -7.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5920   -6.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006   -6.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0203   -6.7841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0207   -7.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -8.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7284   -6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -5.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  5  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 30  1  0  0  0  0 
  4  1  1  0  0  0  0 
 30 31  1  0  0  0  0 
 18 19  1  0  0  0  0 
 31 32  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  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 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
 24 23  1  0  0  0  0 
 20 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.09691001300806

><pIC50 value against TTDC00139>
6.09691001300806

$$$$

  SciTegic01161211252D

 41 46  0  0  0  0            999 V2000
   12.8701  -27.9895    0.0000 C   0  0
   12.8546  -27.1648    0.0000 C   0  0
   13.5625  -26.7412    0.0000 C   0  0
   14.2860  -27.1423    0.0000 C   0  0
   14.2975  -27.9694    0.0000 C   0  0
   13.5896  -28.3930    0.0000 N   0  0
   12.0885  -28.2573    0.0000 N   0  0
   12.0678  -26.9216    0.0000 C   0  0
   11.5921  -27.5964    0.0000 C   0  0
   10.7674  -27.6119    0.0000 C   0  0
   10.3640  -28.3314    0.0000 C   0  0
    9.5432  -28.3445    0.0000 C   0  0
    9.1196  -27.6366    0.0000 C   0  0
    9.5167  -26.9155    0.0000 C   0  0
   10.3438  -26.9040    0.0000 C   0  0
    9.1398  -29.0639    0.0000 C   0  0
    8.3150  -29.0794    0.0000 N   0  0
    7.9115  -29.7989    0.0000 C   0  0
    7.0908  -29.8120    0.0000 C   0  0
    6.6672  -29.1041    0.0000 O   0  0
    7.0642  -28.3830    0.0000 C   0  0
    7.8914  -28.3715    0.0000 C   0  0
   13.1194  -24.6516    0.0000 N   0  0
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   14.2103  -25.4242    0.0000 C   0  0
   13.5535  -25.9181    0.0000 C   0  0
   12.8787  -25.4424    0.0000 C   0  0
   12.6255  -23.9947    0.0000 C   0  0
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   14.9319  -25.8260    0.0000 C   0  0
   15.6376  -25.4052    0.0000 C   0  0
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   18.5190  -27.0144    0.0000 O   0  0
   17.7885  -25.7875    0.0000 N   0  0
   18.4987  -25.3652    0.0000 C   0  0
   18.4862  -24.5414    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  2  0
  7  9  1  0
  1  7  1  0
  2  8  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
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 16 17  1  0
 12 16  1  0
  9 10  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 23 27  1  0
 28 29  1  0
 23 28  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 30 35  2  0
 37 38  2  0
 37 39  1  0
 40 41  1  0
 39 40  1  0
 36 37  1  0
 33 36  1  0
 25 30  1  0
  3 26  1  0
M  END

><pIC50 value against TTDC00006>
7.15490195998574

><pIC50 value against TTDC00139>
8.30102999566398

$$$$

  SciTegic07111214002D

 28 31  0  0  0  0            999 V2000
   17.5319  -21.1791    0.0000 C   0  0
   17.5307  -22.0065    0.0000 N   0  0
   18.2456  -22.4194    0.0000 C   0  0
   18.2438  -20.7664    0.0000 C   0  0
   18.9591  -21.1755    0.0000 N   0  0
   18.9594  -22.0065    0.0000 C   0  0
   19.7499  -22.2631    0.0000 N   0  0
   20.2382  -21.5906    0.0000 C   0  0
   19.7493  -20.9187    0.0000 C   0  0
   16.8173  -20.7668    0.0000 C   0  0
   18.2458  -23.2444    0.0000 N   0  0
   17.5766  -23.7262    0.0000 C   0  0
   20.2307  -20.2500    0.0000 C   0  0
   21.0511  -20.2505    0.0000 C   0  0
   21.3027  -19.4648    0.0000 N   0  0
   20.6331  -18.9827    0.0000 N   0  0
   19.9679  -19.4706    0.0000 C   0  0
   16.7892  -23.4682    0.0000 C   0  0
   16.3016  -24.1337    0.0000 C   0  0
   16.7839  -24.8031    0.0000 N   0  0
   17.5695  -24.5513    0.0000 S   0  0
   15.4765  -24.1306    0.0000 C   0  0
   14.9902  -24.7970    0.0000 N   0  0
   14.1685  -24.7970    0.0000 C   0  0
   13.9119  -25.5810    0.0000 C   0  0
   14.5784  -26.0674    0.0000 C   0  0
   15.2467  -25.5838    0.0000 C   0  0
   22.4125  -21.1562    0.0000 Cl  0  0
  9 13  1  0
 13 14  1  0
  3  6  1  0
  1  2  1  0
  5  4  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
 19 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  3 11  1  0
 11 12  1  0
  2  3  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

          11280715542D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
    6.2625   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4292   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9792   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1417   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3000   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9583   -2.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8000   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -4.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9792   -4.3000    0.0000 N   0  0  0  0  0  0           0  0  0
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   12.4625   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -2.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6000   -2.1917    0.0000 F   0  0  0  0  0  0           0  0  0
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    1.2667   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2792   -3.6917    0.0000 F   0  0  0  0  0  0           0  0  0
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    0.5500   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8167   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -5.1167    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3125   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1542   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.4042   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  3  2  0     0  0
  5  3  1  0     0  0
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  7  5  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 14  2  0     0  0
 12  2  2  0     0  0
 13 17  1  0     0  0
 14 16  1  0     0  0
 15  8  1  0     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 18 10  2  0     0  0
 19 18  1  0     0  0
 20 31  1  0     0  0
 21  8  1  0     0  0
 22 21  2  0     0  0
 23 11  1  0     0  0
 24 13  2  0     0  0
 25 11  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 23  1  0     0  0
 29 19  1  0     0  0
 30 18  1  0     0  0
 31 35  1  0     0  0
 32 27  1  0     0  0
 33 26  1  0     0  0
 34 14  1  0     0  0
 35 40  1  0     0  0
 36 32  1  0     0  0
 37 41  1  0     0  0
 38 34  2  0     0  0
 39 38  1  0     0  0
 40 29  1  0     0  0
 41 43  1  0     0  0
 42 30  1  0     0  0
 43 36  1  0     0  0
 19 15  2  0     0  0
 12 22  1  0     0  0
  7  9  1  0     0  0
 33 36  1  0     0  0
 23 39  2  0     0  0
M  END

><pIC50 value against TTDC00006>
6.55284196865778

><pIC50 value against TTDC00139>
9

$$$$

  CDK    9/16/09,9:50

 28 31  0  0  0  0  0  0  0  0999 V2000
   15.8924  -15.3225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3007  -16.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8840  -16.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1179  -16.0384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5237  -16.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1026  -17.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5074  -18.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3333  -18.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7526  -17.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3454  -16.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0674  -15.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6251  -18.4983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3415  -18.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3387  -17.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6233  -16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9103  -18.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115  -17.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1235  -16.9992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6352  -17.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1215  -18.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6215  -16.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3350  -15.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0504  -16.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7640  -15.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182  -15.9332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6548  -14.6053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8483  -14.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5776  -17.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  7  8  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 17  1  0  0  0  0 
 16 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
  2  3  2  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 16  1  0  0  0  0 
  5  4  1  0  0  0  0 
 15 21  1  0  0  0  0 
  5  6  2  0  0  0  0 
 21 22  1  0  0  0  0 
  1 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 11  1  0  0  0  0 
 11 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 24  2  0  0  0  0 
  2  4  1  0  0  0  0 
  9 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.04575749056067

><pIC50 value against TTDC00139>
7.26760624017703

$$$$

  CDK    6/4/10,11:41

 37 42  0  0  0  0  0  0  0  0999 V2000
   11.3944  -10.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3932  -10.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1081  -11.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1063   -9.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8216  -10.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8224  -10.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5377  -11.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2527  -10.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2480   -9.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5321   -9.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6784  -11.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9643  -10.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5277   -8.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2400   -8.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9520   -8.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6638   -8.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6599   -7.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9382   -7.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2294   -7.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3701   -7.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1260   -7.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4509   -6.2787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2567   -6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6733   -6.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4978   -6.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9067   -6.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4851   -5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6619   -5.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2495  -11.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354  -10.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206  -11.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6798   -9.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6796   -8.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695  -10.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5170  -11.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9289  -12.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360  -12.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1 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  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  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 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.76955107862173

><pIC50 value against TTDC00139>
6.79048498545737

$$$$

  SciTegic01161211243D

 31 34  0  0  0  0            999 V2000
    9.8549  -20.2999    0.0000 C   0  0
    9.8560  -21.1272    0.0000 C   0  0
   10.5718  -21.5382    0.0000 N   0  0
   11.2873  -21.1229    0.0000 C   0  0
   11.2822  -20.2924    0.0000 N   0  0
   10.5657  -19.8852    0.0000 C   0  0
   12.0035  -21.5324    0.0000 S   0  0
   10.5611  -19.0602    0.0000 N   0  0
   11.2732  -18.6436    0.0000 C   0  0
   12.0298  -18.9766    0.0000 C   0  0
   12.5783  -18.3604    0.0000 C   0  0
   12.1617  -17.6482    0.0000 N   0  0
   11.3559  -17.8245    0.0000 N   0  0
   12.0069  -22.3574    0.0000 C   0  0
   11.2927  -22.7719    0.0000 C   0  0
   11.2957  -23.5961    0.0000 C   0  0
   12.0125  -24.0064    0.0000 C   0  0
   12.7276  -23.5865    0.0000 C   0  0
   12.7209  -22.7636    0.0000 C   0  0
   12.0171  -24.8314    0.0000 N   0  0
   12.7338  -25.2399    0.0000 C   0  0
   12.7384  -26.0649    0.0000 C   0  0
   13.4460  -24.8234    0.0000 O   0  0
   13.3992  -18.4420    0.0000 C   0  0
    9.1423  -21.5410    0.0000 C   0  0
    8.4303  -21.1299    0.0000 C   0  0
    7.7170  -21.5431    0.0000 C   0  0
    7.7181  -22.3689    0.0000 C   0  0
    8.4384  -22.7799    0.0000 C   0  0
    9.1487  -22.3644    0.0000 C   0  0
   13.4551  -26.4734    0.0000 C   0  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  9 10  1  0
 17 20  1  0
  4  5  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
  5  6  2  0
 21 23  2  0
  6  1  1  0
 11 24  1  0
 10 11  2  0
  2 25  1  0
 11 12  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
 13  9  2  0
 27 28  2  0
  1  2  2  0
 28 29  1  0
  7 14  1  0
 29 30  2  0
 30 25  1  0
  4  7  1  0
 22 31  1  0
M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
6.83863199776503

$$$$

  SciTegic01161211212D

 44 49  0  0  0  0            999 V2000
    4.0774   -7.7314    0.0000 N   0  0
    4.7819   -7.3083    0.0000 C   0  0
    5.5058   -7.7075    0.0000 O   0  0
    4.7713   -6.4827    0.0000 N   0  0
    5.4802   -6.0582    0.0000 C   0  0
    5.4652   -5.2342    0.0000 C   0  0
    6.1696   -4.8111    0.0000 C   0  0
    6.8936   -5.2105    0.0000 C   0  0
    6.9042   -6.0359    0.0000 C   0  0
    6.1997   -6.4590    0.0000 C   0  0
    3.3535   -7.3320    0.0000 C   0  0
    2.6445   -7.7566    0.0000 C   0  0
    1.9250   -7.3558    0.0000 C   0  0
    1.9100   -6.5318    0.0000 C   0  0
    2.6188   -6.1073    0.0000 C   0  0
    3.3428   -6.5066    0.0000 C   0  0
    0.1171   -5.3337    0.0000 N   0  0
    0.9403   -5.3431    0.0000 N   0  0
    1.1904   -6.1310    0.0000 C   0  0
    0.5186   -6.6121    0.0000 C   0  0
   -0.1454   -6.1214    0.0000 C   0  0
   -0.2110   -8.6680    0.0000 C   0  0
   -0.2040   -7.8407    0.0000 C   0  0
    0.5133   -7.4330    0.0000 C   0  0
    1.2236   -7.8526    0.0000 C   0  0
    1.2207   -8.6776    0.0000 C   0  0
    0.5033   -9.0854    0.0000 N   0  0
   -0.9946   -8.9161    0.0000 N   0  0
   -0.9853   -7.5800    0.0000 C   0  0
   -1.4760   -8.2440    0.0000 C   0  0
   -2.3010   -8.2411    0.0000 C   0  0
   -2.7207   -8.9514    0.0000 N   0  0
   -3.5415   -8.9461    0.0000 C   0  0
   -3.9611   -9.6564    0.0000 C   0  0
   -4.7861   -9.6534    0.0000 C   0  0
   -5.2057  -10.3638    0.0000 N   0  0
   -4.7981  -11.0812    0.0000 C   0  0
   -5.2112  -11.7932    0.0000 C   0  0
   -6.0386  -11.7862    0.0000 N   0  0
   -6.4463  -11.0688    0.0000 C   0  0
   -6.0267  -10.3584    0.0000 C   0  0
   -6.4558  -12.5006    0.0000 C   0  0
   -0.3621   -4.6658    0.0000 C   0  0
   -0.0260   -3.9144    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  4  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 17 21  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 22 27  2  0
 29 30  2  0
 28 30  1  0
 22 28  1  0
 23 29  1  0
 33 34  1  0
 34 35  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 36 41  1  0
 39 42  1  0
 35 36  1  0
 32 33  1  0
 31 32  1  0
 30 31  1  0
 20 24  1  0
 43 44  1  0
 17 43  1  0
 14 19  1  0
  1 11  1  0
M  END

><pIC50 value against TTDC00006>
5.29149411904476

><pIC50 value against TTDC00139>
7.08092190762393

$$$$

  SciTegic07061118172D

 32 36  0  0  0  0            999 V2000
   11.6520  -18.4145    0.0000 C   0  0
   11.6509  -19.2428    0.0000 N   0  0
   12.3665  -19.6560    0.0000 C   0  0
   13.0836  -19.2423    0.0000 N   0  0
   13.0808  -18.4109    0.0000 C   0  0
   12.3647  -18.0013    0.0000 C   0  0
   13.7913  -17.9966    0.0000 C   0  0
   14.5083  -18.4085    0.0000 C   0  0
   14.4971  -16.7568    0.0000 C   0  0
   13.7869  -17.1742    0.0000 C   0  0
   15.2189  -17.1669    0.0000 C   0  0
   15.2173  -17.9915    0.0000 C   0  0
   16.0010  -18.2479    0.0000 N   0  0
   16.4871  -17.5817    0.0000 N   0  0
   16.0036  -16.9137    0.0000 C   0  0
   16.2603  -16.1287    0.0000 N   0  0
   12.3663  -20.4818    0.0000 N   0  0
   10.9368  -18.0018    0.0000 N   0  0
   10.9393  -17.1752    0.0000 C   0  0
   10.2281  -16.7624    0.0000 C   0  0
    9.5106  -17.1721    0.0000 C   0  0
    9.5088  -17.9988    0.0000 C   0  0  1  0  0  0
   10.2245  -18.4160    0.0000 C   0  0
    8.7923  -18.4095    0.0000 C   0  0
    8.7896  -19.2354    0.0000 O   0  0
    8.0784  -17.9943    0.0000 N   0  0
    7.3619  -18.4049    0.0000 C   0  0
    6.6512  -17.9881    0.0000 C   0  0
    5.9351  -18.3980    0.0000 C   0  0
    5.9320  -19.2247    0.0000 C   0  0
    6.6510  -19.6398    0.0000 C   0  0
    7.3640  -19.2274    0.0000 C   0  0
 15 11  1  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 18 19  1  0
 11  9  1  0
  4  5  1  0
  9 10  2  0
 10  7  1  0
  5  7  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 11 12  2  0
 22 24  1  1
  2  3  1  0
 24 25  2  0
  5  6  2  0
 24 26  1  0
  6  1  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
  3  4  2  0
 28 29  1  0
 12 13  1  0
 29 30  2  0
 13 14  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 27  1  0
M  END

><pIC50 value against TTDC00006>
5.1

><pIC50 value against TTDC00139>
5.9

$$$$

  CDK    12/20/10,14:45

 34 38  0  0  0  0  0  0  0  0999 V2000
   12.5417  -22.4583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.5333  -21.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4708  -22.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6042  -20.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7792  -20.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8583  -21.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9542  -23.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1958  -22.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7250  -21.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6833  -22.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4708  -23.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583  -22.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8292  -22.8708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6833  -23.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9667  -22.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1583  -20.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3667  -20.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1250  -21.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9542  -21.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1333  -19.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7792  -23.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2542  -23.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9708  -24.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9042  -19.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5458  -18.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5417  -20.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6625  -21.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3083  -19.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0792  -22.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7458  -23.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9667  -20.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2208  -21.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9375  -23.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5250  -23.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  2  2  0  0  0  0 
  6  8  1  0  0  0  0 
  7  3  1  0  0  0  0 
  8  2  1  0  0  0  0 
  9  3  2  0  0  0  0 
 10 15  2  0  0  0  0 
 11 14  1  0  0  0  0 
 12  1  1  0  0  0  0 
 13  1  1  0  0  0  0 
 14 10  1  0  0  0  0 
 15 12  1  0  0  0  0 
 16  4  1  0  0  0  0 
 17  5  1  0  0  0  0 
 18  1  2  0  0  0  0 
 19  1  2  0  0  0  0 
 20 26  1  0  0  0  0 
 21  7  2  0  0  0  0 
 22 12  2  0  0  0  0 
 23 22  1  0  0  0  0 
 24 16  2  0  0  0  0 
 25 20  2  0  0  0  0 
 26 17  1  0  0  0  0 
 27  6  1  0  0  0  0 
 28 20  1  0  0  0  0 
 29 13  1  0  0  0  0 
 30 13  1  0  0  0  0 
 31 16  1  0  0  0  0 
 32 27  1  0  0  0  0 
 33 30  1  0  0  0  0 
 34 29  1  0  0  0  0 
 33 34  1  0  0  0  0 
 14 23  2  0  0  0  0 
  7 11  1  0  0  0  0 
  6  4  2  0  0  0  0 
 31 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.15490195998574

><pIC50 value against TTDC00139>
6.35556141053216

$$$$

  SciTegic03151118422D

 33 35  0  0  0  0            999 V2000
    1.2688    3.5341    0.0000 C   0  0
    0.6810    2.7251    0.0000 C   0  0
    2.2634    3.4296    0.0000 C   0  0
    7.6024    0.5000    0.0000 C   0  0
   10.8585    3.4781    0.0000 C   0  0
    8.4684    1.0000    0.0000 C   0  0
    9.8640    3.5827    0.0000 C   0  0
    2.0823    1.7070    0.0000 C   0  0
    5.8228    0.5933    0.0000 C   0  0
   11.9325    1.0000    0.0000 C   0  0
    1.0878    1.8115    0.0000 C   0  0
    2.6701    2.5160    0.0000 C   0  0
    6.7363    1.0000    0.0000 C   0  0
   11.0665    2.5000    0.0000 C   0  0
   10.2004    2.0000    0.0000 C   0  0
   10.2004    1.0000    0.0000 C   0  0
    4.2524    3.2205    0.0000 C   0  0
    5.6537    2.2024    0.0000 C   0  0
    0.5000    1.0025    0.0000 Cl  0  0
    9.3344    0.5000    0.0000 N   0  0
    5.1537    1.3364    0.0000 N   0  0
   11.9325    2.0000    0.0000 N   0  0
   11.0665    0.5000    0.0000 N   0  0
    3.6646    2.4115    0.0000 N   0  0
    5.2469    3.1160    0.0000 N   0  0
    3.8457    4.1341    0.0000 O   0  0
    9.4573    2.6691    0.0000 S   0  0
    6.6318    1.9945    0.0000 S   0  0
    1.5000    5.1341    0.0000 C   0  0
    0.5000    6.1341    0.0000 O   0  0
    1.5000    7.1341    0.0000 O   0  0
    2.5000    6.1341    0.0000 O   0  0
    1.5000    6.1341    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2 11  1  0
  3 12  2  0
  4  6  1  0
  4 13  1  0
  5  7  2  0
  5 14  1  0
  6 20  1  0
  7 27  1  0
  8 11  2  0
  8 12  1  0
  9 13  2  0
  9 21  1  0
 10 22  2  0
 10 23  1  0
 11 19  1  0
 12 24  1  0
 13 28  1  0
 14 15  2  0
 14 22  1  0
 15 16  1  0
 15 27  1  0
 16 20  2  3
 16 23  1  0
 17 24  2  3
 17 25  1  0
 17 26  1  0
 18 21  2  0
 18 25  1  0
 18 28  1  0
 29 33  1  0
 30 33  1  0
 31 33  2  0
 32 33  2  0
M  END

><pIC50 value against TTDC00006>
8.04575749056067

><pIC50 value against TTDC00139>
7.50863830616573

$$$$

  SciTegic01161211252D

 42 47  0  0  0  0            999 V2000
   12.7692   -9.2840    0.0000 C   0  0
   12.7680  -10.1121    0.0000 C   0  0
   13.4836  -10.5254    0.0000 C   0  0
   14.2007  -10.1117    0.0000 N   0  0
   14.1978   -9.2803    0.0000 C   0  0
   13.4818   -8.8708    0.0000 C   0  0
   14.9115   -8.8647    0.0000 O   0  0
   15.6282   -9.2749    0.0000 C   0  0
   15.6279  -10.0984    0.0000 C   0  0
   16.3438  -10.5085    0.0000 C   0  0
   17.0584  -10.0929    0.0000 C   0  0
   16.3362   -8.8564    0.0000 C   0  0
   17.0507   -9.2631    0.0000 C   0  0
   17.7581   -8.8477    0.0000 C   0  0
   17.7522   -8.0258    0.0000 C   0  0
   17.0329   -7.6210    0.0000 C   0  0
   16.3285   -8.0387    0.0000 C   0  0
   13.4764   -8.0479    0.0000 C   0  0
   14.1920   -7.6334    0.0000 C   0  0
   14.1899   -6.8084    0.0000 C   0  0
   13.4730   -6.3968    0.0000 N   0  0
   12.7567   -6.8163    0.0000 C   0  0
   12.7623   -7.6399    0.0000 N   0  0
   17.7761  -10.5012    0.0000 N   0  0
   18.5556  -10.2307    0.0000 C   0  0
   19.2352  -10.6998    0.0000 N   0  0
   18.7974   -9.4375    0.0000 N   0  0
   19.6230   -9.4211    0.0000 C   0  0
   19.8888  -10.1992    0.0000 C   0  0
   20.6940  -10.3566    0.0000 C   0  0
   21.2340   -9.7369    0.0000 C   0  0
   20.9634   -8.9572    0.0000 C   0  0
   20.1589   -8.8034    0.0000 C   0  0
   12.0388   -6.4081    0.0000 N   0  0
   11.3264   -6.8256    0.0000 C   0  0
   10.6086   -6.4174    0.0000 C   0  0
    9.8962   -6.8349    0.0000 C   0  0
    9.8888   -6.0016    0.0000 C   0  0
   11.1900   -5.8264    0.0000 C   0  0
    9.1783   -6.4267    0.0000 N   0  0
    8.4658   -6.8442    0.0000 C   0  0
    9.1729   -5.6009    0.0000 C   0  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
 25 26  1  0
  5  6  2  0
  6  1  1  0
 26 29  1  0
 28 27  1  0
 27 25  2  0
 12 13  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 33 28  1  0
 15 16  2  0
 22 34  1  0
  7  8  1  0
 34 35  1  0
 16 17  1  0
 35 36  1  0
 17 12  2  0
 36 37  1  0
 36 38  1  0
  8  9  2  0
 36 39  1  0
 18 19  2  0
 37 40  1  0
  4  5  1  0
 40 41  1  0
 19 20  1  0
 40 42  1  0
M  END

><pIC50 value against TTDC00006>
5.78041547378575

><pIC50 value against TTDC00139>
6.11975822410452

$$$$

  Mrv0541 04051115152D          

 32 36  0  0  0  0            999 V2000
    3.7135   -4.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990   -4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135   -3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023    3.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    2.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -4.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990   -2.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167    2.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -2.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733   -0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733   -1.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -1.6171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1411    2.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    0.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9863    2.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    1.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411   -0.3796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563    3.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    2.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -2.8546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -1.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411   -2.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 15  9  2  0  0  0  0
 14  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 12 26  2  0  0  0  0
 13 30  1  0  0  0  0
 14 23  2  0  0  0  0
 15 24  1  0  0  0  0
 15 27  1  0  0  0  0
 16 25  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 24  2  0  0  0  0
 17 23  1  0  0  0  0
 18 30  1  0  0  0  0
 22 18  1  1  0  0  0
 18 31  2  0  0  0  0
 19 27  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 27  1  0  0  0  0
 21 32  1  0  0  0  0
 22 32  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

><pIC50 value against TTDC00006>
5.9

><pIC50 value against TTDC00139>
5.5

$$$$

          08180812492D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    8.0251  -13.1662    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7444  -12.7528    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7412  -11.9217    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0231  -11.5130    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3121  -12.7533    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3145  -11.9234    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5981  -11.5080    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8788  -11.9216    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8803  -12.7547    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5974  -13.1662    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0199  -10.6880    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7328  -10.2727    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3039  -10.2781    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1668  -13.1689    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.1716  -15.6425    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8875  -15.2240    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8825  -14.4012    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4556  -15.2308    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4519  -14.4097    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7400  -14.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0314  -14.4186    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0391  -15.2429    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7515  -15.6447    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3287  -15.6623    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6164  -15.2568    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4488  -10.6826    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1617  -10.2673    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8778  -10.6772    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5907  -10.2619    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3138  -14.0115    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3076  -13.1865    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6025  -14.4294    0.0000 N   0  0  0  0  0  0           0  0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 12 27  1  0     0  0
 11 13  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  9 14  1  0     0  0
 29 30  1  0     0  0
  6  7  2  0     0  0
 22 31  1  0     0  0
 14 15  1  0     0  0
 31 32  2  0     0  0
 15 20  2  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDC00006>
5.08092190762393

><pIC50 value against TTDC00139>
6.63264407897398

$$$$

  SciTegic11161115462D

 24 27  0  0  0  0            999 V2000
   22.7330  -19.7145    0.0000 C   0  0
   22.7320  -20.5417    0.0000 N   0  0
   23.4463  -20.9545    0.0000 C   0  0
   23.4446  -19.3018    0.0000 C   0  0
   24.1595  -19.7111    0.0000 N   0  0
   24.1596  -20.5372    0.0000 C   0  0
   24.9452  -20.7924    0.0000 N   0  0
   25.4308  -20.1241    0.0000 C   0  0
   24.9451  -19.4558    0.0000 C   0  0
   25.1976  -18.6725    0.0000 C   0  0
   25.9822  -18.4174    0.0000 C   0  0
   25.9821  -17.5924    0.0000 N   0  0
   25.1974  -17.3376    0.0000 N   0  0
   24.7126  -18.0052    0.0000 C   0  0
   23.4485  -21.7796    0.0000 N   0  0
   22.7352  -22.1940    0.0000 C   0  0
   21.9770  -21.8596    0.0000 S   0  0
   21.4266  -22.4742    0.0000 N   0  0
   21.8410  -23.1876    0.0000 C   0  0
   22.6475  -23.0138    0.0000 C   0  0
   21.5075  -23.9422    0.0000 C   0  0
   22.0184  -19.3023    0.0000 C   0  0
   22.0181  -18.4773    0.0000 C   0  0
   21.3035  -18.0650    0.0000 N   0  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
M  END

><pIC50 value against TTDC00006>
7.08092190762393

><pIC50 value against TTDC00139>
7.48148606012211

$$$$

  CDK    9/16/09,9:50

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.3088  -12.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171  -12.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005  -13.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5342  -12.9291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400  -13.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190  -14.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238  -15.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495  -15.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689  -14.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616  -13.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839  -12.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582  -15.3889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418  -14.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447  -14.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600  -13.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730  -14.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717  -14.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596  -13.8899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479  -14.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616  -15.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618  -12.9111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483  -12.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671  -12.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805  -12.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348  -12.8240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714  -11.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649  -11.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9937  -14.3731    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1560  -15.8012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 17  1  0  0  0  0 
 16 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
  2  3  2  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 16  1  0  0  0  0 
  5  4  1  0  0  0  0 
 15 21  1  0  0  0  0 
  5  6  2  0  0  0  0 
 21 22  1  0  0  0  0 
  1 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 11  1  0  0  0  0 
 11 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 24  2  0  0  0  0 
  2  4  1  0  0  0  0 
  9 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
  8 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.01772876696043

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic01161211243D

 29 32  0  0  0  0            999 V2000
    2.1617  -19.5155    0.0000 C   0  0
    2.1605  -20.3431    0.0000 C   0  0
    2.8734  -20.7560    0.0000 C   0  0
    2.8714  -19.1027    0.0000 C   0  0
    3.5896  -19.5115    0.0000 C   0  0
    3.5907  -20.3389    0.0000 C   0  0
    4.3065  -20.7499    0.0000 N   0  0
    5.0219  -20.3346    0.0000 C   0  0
    5.0168  -19.5040    0.0000 N   0  0
    4.3004  -19.0968    0.0000 C   0  0
    5.7381  -20.7440    0.0000 S   0  0
    4.2957  -18.2718    0.0000 N   0  0
    5.0078  -17.8554    0.0000 C   0  0
    5.7645  -18.1882    0.0000 C   0  0
    6.3130  -17.5720    0.0000 C   0  0
    5.8965  -16.8599    0.0000 N   0  0
    5.0905  -17.0361    0.0000 N   0  0
    7.1339  -17.6536    0.0000 C   0  0
    5.7416  -21.5690    0.0000 C   0  0
    5.0273  -21.9836    0.0000 C   0  0
    5.0304  -22.8078    0.0000 C   0  0
    5.7472  -23.2181    0.0000 C   0  0
    6.4622  -22.7981    0.0000 C   0  0
    6.4556  -21.9752    0.0000 C   0  0
    5.7517  -24.0431    0.0000 N   0  0
    5.0396  -24.4595    0.0000 C   0  0
    6.4684  -24.4515    0.0000 C   0  0
    6.4731  -25.2765    0.0000 C   0  0
    7.1806  -24.0351    0.0000 O   0  0
  3  6  2  0
  6  7  1  0
  1  2  2  0
  7  8  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
  5  4  2  0
 15 18  1  0
  8  9  1  0
 11 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
  8 11  1  0
 23 24  2  0
 24 19  1  0
  2  3  1  0
 22 25  1  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  1  0
 12 13  1  0
 27 28  1  0
 13 14  1  0
 27 29  2  0
M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
6.97881070093006

$$$$

  CDK    9/16/09,9:50

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.4549  -24.9350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632  -25.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465  -26.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804  -25.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862  -26.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651  -27.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699  -27.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958  -27.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151  -27.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079  -26.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299  -24.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124  -28.1108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960  -27.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988  -26.8670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142  -26.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272  -27.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260  -26.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140  -26.6117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023  -27.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160  -27.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160  -25.6328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025  -25.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129  -25.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265  -25.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807  -25.5457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173  -24.2178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108  -24.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401  -27.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5570  -26.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502  -28.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333  -29.3167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280  -28.1081    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118  -28.8240    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3744  -26.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510  -25.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8390  -25.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2226  -25.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 16  1  0  0  0  0 
  5  4  1  0  0  0  0 
 15 21  1  0  0  0  0 
  5  6  2  0  0  0  0 
 21 22  1  0  0  0  0 
  1 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 11  1  0  0  0  0 
 11 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 24  2  0  0  0  0 
  2  4  1  0  0  0  0 
  9 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
 30 31  1  0  0  0  0 
 15 17  1  0  0  0  0 
 30 32  1  0  0  0  0 
 16 17  2  0  0  0  0 
 30 33  1  0  0  0  0 
 29 34  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  3  2  0  0  0  0 
  9 10  2  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 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.65757731917779

$$$$

  CDK    9/16/09,9:48

 18 21  0  0  0  0  0  0  0  0999 V2000
   -5.0079  -25.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622  -26.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586  -26.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537  -24.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438  -24.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947  -25.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679  -24.3152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884  -26.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360  -26.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081  -25.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600  -25.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082  -24.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011  -24.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229  -24.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241  -24.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324  -23.6589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216  -23.7267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795  -24.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
  6 11  1  0  0  0  0 
 12  7  1  0  0  0  0 
  7  5  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 18  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.3767507096021

><pIC50 value against TTDC00139>
7.65757731917779

$$$$

  SciTegic01181116592D

 31 35  0  0  0  0            999 V2000
    7.7277  -15.2083    0.0000 C   0  0
    7.7266  -16.0357    0.0000 N   0  0
    8.4414  -16.4485    0.0000 C   0  0
    8.4396  -14.7955    0.0000 C   0  0
    9.1550  -15.2047    0.0000 N   0  0
    9.1552  -16.0311    0.0000 C   0  0
    9.9413  -16.2863    0.0000 N   0  0
   10.4270  -15.6175    0.0000 C   0  0
    9.9409  -14.9491    0.0000 C   0  0
   10.1922  -14.1681    0.0000 C   0  0
   10.9768  -13.9129    0.0000 C   0  0
   10.9765  -13.0879    0.0000 N   0  0
   10.1917  -12.8332    0.0000 N   0  0
    9.7071  -13.5009    0.0000 C   0  0
    8.4436  -17.2735    0.0000 N   0  0
    7.7302  -17.6881    0.0000 C   0  0
    7.0122  -17.2749    0.0000 S   0  0
    6.3996  -17.8274    0.0000 N   0  0
    6.7358  -18.5809    0.0000 C   0  0
    7.5561  -18.4938    0.0000 C   0  0
    6.3239  -19.2957    0.0000 C   0  0
    7.0132  -14.7960    0.0000 C   0  0
    5.4989  -19.2965    0.0000 N   0  0
    5.0864  -18.5818    0.0000 C   0  0
    4.2650  -18.5806    0.0000 C   0  0
    3.8493  -19.2936    0.0000 N   0  0
    4.2612  -20.0095    0.0000 C   0  0
    5.0888  -20.0124    0.0000 C   0  0
    3.0243  -19.2912    0.0000 C   0  0
    2.6119  -18.5730    0.0000 O   0  0
    2.6098  -20.0046    0.0000 C   0  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 21 23  1  0
 23 24  1  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  1  0
 26 29  1  0
 14 10  2  0
 29 30  2  0
  9 10  1  0
 29 31  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  CDK    9/16/09,10:6

 31 34  0  0  0  0  0  0  0  0999 V2000
   -1.9056  -24.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068  -25.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919  -26.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755  -25.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784  -24.9797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937  -24.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396  -26.2216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534  -25.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652  -26.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785  -25.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777  -24.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575  -24.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472  -24.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910  -24.5664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066  -24.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199  -24.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090  -25.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356  -24.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203  -26.2242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343  -25.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469  -26.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518  -27.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378  -27.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190  -27.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962  -23.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332  -23.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541  -23.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324  -22.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409  -22.1640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411  -22.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573  -22.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 19  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 26  2  0  0  0  0 
  4  7  1  0  0  0  0 
 28 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.43179827593301

><pIC50 value against TTDC00139>
7.74472749489669

$$$$

  SciTegic01161211252D

 40 45  0  0  0  0            999 V2000
   13.1461  -14.1683    0.0000 C   0  0
   13.1530  -13.3410    0.0000 C   0  0
   13.8701  -12.9333    0.0000 C   0  0
   14.5805  -13.3527    0.0000 C   0  0
   14.5776  -14.1775    0.0000 C   0  0
   13.8605  -14.5853    0.0000 N   0  0
   12.3587  -14.4188    0.0000 N   0  0
   12.3676  -13.0828    0.0000 C   0  0
   11.8771  -13.7469    0.0000 C   0  0
   11.0563  -13.7418    0.0000 C   0  0
   10.6369  -14.4522    0.0000 C   0  0
    9.8120  -14.4493    0.0000 C   0  0
    9.4041  -13.7322    0.0000 C   0  0
    9.8213  -13.0178    0.0000 C   0  0
   10.6485  -13.0246    0.0000 C   0  0
    9.3967  -15.1573    0.0000 C   0  0
    8.5718  -15.1546    0.0000 N   0  0
    8.0813  -15.8187    0.0000 C   0  0
    7.3000  -15.5582    0.0000 C   0  0
    7.3029  -14.7332    0.0000 C   0  0
    8.0903  -14.4828    0.0000 C   0  0
   13.4694  -10.8366    0.0000 N   0  0
   14.2966  -10.8435    0.0000 N   0  0
   14.5470  -11.6315    0.0000 C   0  0
   13.8730  -12.1083    0.0000 C   0  0
   13.2111  -11.6220    0.0000 C   0  0
   12.9902  -10.1689    0.0000 C   0  0
   13.3301   -9.4152    0.0000 C   0  0
   15.2548  -12.0524    0.0000 C   0  0
   15.9739  -11.6435    0.0000 C   0  0
   16.6832  -12.0689    0.0000 C   0  0
   16.6750  -12.8929    0.0000 C   0  0
   15.9544  -13.2973    0.0000 C   0  0
   15.2466  -12.8763    0.0000 C   0  0
   17.3828  -13.3139    0.0000 N   0  0
   18.1034  -12.9095    0.0000 C   0  0
   18.8111  -13.3304    0.0000 O   0  0
   18.1115  -12.0855    0.0000 N   0  0
   18.8322  -11.6811    0.0000 C   0  0
   18.8435  -10.8513    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  2  0
  7  9  1  0
  1  7  1  0
  2  8  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
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 21  1  0
 16 17  1  0
 12 16  1  0
  9 10  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 22 26  1  0
 27 28  1  0
 22 27  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 34  2  0
 36 37  2  0
 36 38  1  0
 39 40  1  0
 38 39  1  0
 35 36  1  0
 32 35  1  0
 24 29  1  0
  3 25  1  0
M  END

><pIC50 value against TTDC00006>
7.23657200643706

><pIC50 value against TTDC00139>
8.85387196432176

$$$$

  SciTegic05061116452D

 28 31  0  0  0  0            999 V2000
   12.3209   -3.6684    0.0000 C   0  0
   13.0371   -3.2584    0.0000 N   0  0
   13.0374   -2.4313    0.0000 N   0  0
   12.3213   -2.0143    0.0000 C   0  0
   11.6051   -2.4285    0.0000 C   0  0
   10.8912   -2.0151    0.0000 C   0  0
   10.1750   -2.4293    0.0000 C   0  0
   10.1727   -3.2527    0.0000 C   0  0
   10.8886   -3.6656    0.0000 C   0  0
   11.6049   -3.2555    0.0000 C   0  0
   12.3186   -4.4918    0.0000 O   0  0
   12.3241   -1.1910    0.0000 N   0  0
   13.7579    0.3909    0.0000 N   0  0
   12.9736    0.1264    0.0000 N   0  0
   12.9879   -0.7011    0.0000 C   0  0
   13.7706   -0.9452    0.0000 C   0  0
   14.2520   -0.2728    0.0000 C   0  0
   15.0794   -0.2627    0.0000 C   0  0
   13.7474   -3.6685    0.0000 C   0  0
   14.4591   -3.2577    0.0000 C   0  0
   15.1699   -3.6720    0.0000 C   0  0
   15.8810   -3.2620    0.0000 C   0  0
   15.8815   -2.4394    0.0000 C   0  0
   15.1650   -2.0286    0.0000 C   0  0
   14.4568   -2.4411    0.0000 C   0  0
   16.5954   -2.0265    0.0000 N   0  3
   16.5943   -1.2048    0.0000 O   0  0
   17.3074   -2.4364    0.0000 O   0  5
  1 10  1  0
  5 10  2  0
  1 11  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 13 17  1  0
 17 18  1  0
 12 15  1  0
  4 12  1  0
  2 19  1  0
  1  2  1  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
  3  4  2  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
  5  6  1  0
 23 24  1  0
  6  7  2  0
 24 25  2  0
 25 20  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 26 27  2  0
 26 28  1  0
 23 26  1  0
M  CHG  2  26   1  28  -1
M  END

><pIC50 value against TTDC00006>
6.96257350205938

><pIC50 value against TTDC00139>
6.03151705144607

$$$$

  CDK    9/16/09,10:6

 37 41  0  0  0  0  0  0  0  0999 V2000
    9.6611  -20.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6599  -21.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3747  -21.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3729  -19.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0861  -20.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0891  -21.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8060  -21.4241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5203  -21.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5133  -20.1767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7958  -19.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7892  -18.9462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465  -19.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9463  -18.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9451  -21.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2310  -21.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5162  -21.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020  -21.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872  -21.4287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3766  -21.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639  -21.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590  -22.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730  -22.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919  -22.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5004  -18.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2897  -18.7675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7643  -18.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2691  -17.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4886  -17.6998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5892  -18.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0126  -18.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9906  -17.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8375  -18.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2576  -19.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0817  -19.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4840  -18.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0561  -18.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2334  -18.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 18 23  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
  2  3  1  0  0  0  0 
  1 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 24  1  0  0  0  0 
  3  6  2  0  0  0  0 
 26 29  1  0  0  0  0 
  2 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 30 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  2  0  0  0  0 
 34 35  2  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.73992861201492

><pIC50 value against TTDC00139>
6.27572413039921

$$$$

          11280715502D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    7.7638  -11.0217    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0131  -10.6858    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4343  -10.5394    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8524  -11.8400    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6072  -12.1801    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6916  -12.9983    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4465  -13.3342    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1127  -12.8477    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0284  -12.0253    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2735  -11.6936    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5308  -14.1525    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2857  -14.4884    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5578  -10.9164    0.0000 S   0  0  0  0  0  0           0  0  0
    5.0754  -11.5827    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5578  -12.2532    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3427  -11.9932    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3427  -11.1681    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2504  -11.5827    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0106  -13.7280    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8357  -13.7280    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2504  -13.0157    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8357  -12.2992    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0106  -12.2992    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6002  -11.5827    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7752  -11.5827    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3605  -12.2992    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7752  -13.0157    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6002  -13.0157    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3605  -10.8704    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5354  -10.8704    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5354  -12.2992    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1250  -13.0157    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000  -13.0157    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1147  -13.7280    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9398  -13.7280    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4221  -13.0617    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.2070  -13.3134    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2070  -14.1384    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4221  -14.3943    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1704  -12.2768    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7207  -11.6634    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  5 10  1  0     0  0
 11 12  1  0     0  0
  7 11  1  0     0  0
  4  5  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 13 17  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 19 28  1  0     0  0
 23 28  1  0     0  0
 29 30  1  0     0  0
 25 29  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 31 32  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 35 39  1  0     0  0
 40 41  1  0     0  0
 36 40  1  1     0  0
 34 35  1  0     0  0
 26 31  1  0     0  0
 18 22  1  0     0  0
 14 18  1  0     0  0
  2 17  1  0     0  0
M  END

><pIC50 value against TTDC00006>
6.97469413473523

><pIC50 value against TTDC00139>
8.30102999566398

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDC00006>
5.60554831917378

><pIC50 value against TTDC00139>
5.60205999132796

$$$$

  Mrv0541 04051115152D          

 32 35  0  0  0  0            999 V2000
   -0.9784    3.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928    2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4506    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8795   -1.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9784   -4.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    2.1055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    0.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    2.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    1.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7324    3.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    2.1055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   -2.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -3.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -3.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
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 10  5  2  0  0  0  0
  6  8  1  0  0  0  0
  7 26  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  2  0  0  0  0
  9 27  1  0  0  0  0
 10 25  1  0  0  0  0
 10 28  1  0  0  0  0
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 16 30  1  1  0  0  0
 17 18  1  1  0  0  0
 17 27  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 32  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

><pIC50 value against TTDC00006>
6.3

><pIC50 value against TTDC00139>
6.8

$$$$

  SciTegic01161211252D

 15 17  0  0  0  0            999 V2000
    1.1420   -6.0948    0.0000 C   0  0
    1.8134   -6.5809    0.0000 C   0  0
    2.4822   -6.0910    0.0000 C   0  0
    2.2256   -5.3047    0.0000 N   0  0
    1.3984   -5.3072    0.0000 N   0  0
    1.8374   -7.4040    0.0000 C   0  0
    1.1314   -7.8364    0.0000 C   0  0
    1.1558   -8.6625    0.0000 C   0  0
    1.8855   -9.0574    0.0000 N   0  0
    2.5641   -7.7913    0.0000 C   0  0
    2.5883   -8.6118    0.0000 C   0  0
    3.3763   -8.8413    0.0000 N   0  0
    3.8410   -8.1665    0.0000 C   0  0
    3.3374   -7.5161    0.0000 C   0  0
    2.7075   -4.6332    0.0000 C   0  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
  9 11  1  0
 10  6  1  0
  2  6  1  0
 10 11  2  0
  4  5  1  0
  5  1  2  0
  1  2  1  0
  6  7  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  2  3  2  0
  4 15  1  0
M  END

><pIC50 value against TTDC00006>
6.00788851221305

><pIC50 value against TTDC00139>
6.1

$$$$

  SciTegic08171211362D

 24 27  0  0  0  0            999 V2000
    7.2559  -14.5735    0.0000 C   0  0
    7.2571  -15.4001    0.0000 N   0  0
    7.9719  -15.8105    0.0000 C   0  0
    7.9656  -14.1590    0.0000 C   0  0
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    9.7155  -13.5255    0.0000 C   0  0
   10.4987  -13.2684    0.0000 C   0  0
   10.4963  -12.4441    0.0000 N   0  0
    9.7115  -12.1916    0.0000 N   0  0
    9.2290  -12.8599    0.0000 C   0  0
    7.9764  -16.6348    0.0000 N   0  0
    7.2648  -17.0510    0.0000 C   0  0
    6.5063  -16.7188    0.0000 S   0  0
    5.9581  -17.3345    0.0000 N   0  0
    6.3742  -18.0462    0.0000 C   0  0
    7.1794  -17.8703    0.0000 C   0  0
    6.0431  -18.8010    0.0000 C   0  0
    6.5406  -14.1636    0.0000 S   0  3
    6.5380  -13.3392    0.0000 O   0  5
    5.8281  -14.5779    0.0000 C   0  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 22 23  1  0
 22 24  1  0
M  CHG  2  22   1  23  -1
M  END

><pIC50 value against TTDC00006>
7.52287874528034

><pIC50 value against TTDC00139>
6.73282827159699

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    0.0318  -13.7437    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7511  -13.3303    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7480  -12.4992    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0298  -12.0905    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6812  -13.3308    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6787  -12.5009    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3951  -12.0855    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1145  -12.4991    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1129  -13.3322    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3959  -13.7437    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0267  -11.2655    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7396  -10.8502    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6894  -10.8556    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8264  -13.7464    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8247  -14.5714    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8217  -16.2200    0.0000 N   0  0  0  0  0  0           0  0  0
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   -2.1108  -14.9787    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5376  -15.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5413  -14.9872    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2532  -14.5816    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9620  -14.9961    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9541  -15.8204    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2417  -16.2222    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6646  -16.2398    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.3769  -15.8343    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4556  -11.2601    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8653  -11.9734    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2756  -11.2566    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6795  -14.5890    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6858  -13.7640    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.3908  -15.0069    0.0000 N   0  0  0  0  0  0           0  0  0
 15 20  2  0     0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 12 27  1  0     0  0
 11 13  2  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
  9 14  1  0     0  0
 22 30  1  0     0  0
  6  7  2  0     0  0
 30 31  2  0     0  0
 14 15  1  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDC00006>
5.35654732351381

><pIC50 value against TTDC00139>
6.73282827159699

$$$$

  SciTegic01161211252D

 35 40  0  0  0  0            999 V2000
    9.6394  -15.6853    0.0000 C   0  0
    9.6383  -16.5147    0.0000 C   0  0
   10.3549  -16.9286    0.0000 C   0  0
   11.0732  -16.5142    0.0000 N   0  0
   11.0703  -15.6816    0.0000 C   0  0
   10.3531  -15.2714    0.0000 C   0  0
   11.7850  -15.2654    0.0000 O   0  0
   12.5028  -15.6762    0.0000 C   0  0
   12.5026  -16.5009    0.0000 C   0  0
   13.2196  -16.9117    0.0000 C   0  0
   13.9353  -16.4954    0.0000 C   0  0
   13.2119  -15.2571    0.0000 C   0  0
   13.9276  -15.6644    0.0000 C   0  0
   14.6361  -15.2484    0.0000 C   0  0
   14.6301  -14.4251    0.0000 C   0  0
   13.9097  -14.0197    0.0000 C   0  0
   13.2042  -14.4381    0.0000 C   0  0
   10.3478  -14.4472    0.0000 C   0  0
   11.0645  -14.0322    0.0000 C   0  0
   11.0624  -13.2058    0.0000 C   0  0
   10.3443  -12.7937    0.0000 N   0  0
    9.6269  -13.2137    0.0000 C   0  0
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   14.6542  -16.9044    0.0000 N   0  0
   15.4348  -16.6335    0.0000 C   0  0
   16.1154  -17.1033    0.0000 N   0  0
   15.6769  -15.8390    0.0000 N   0  0
   16.5038  -15.8226    0.0000 C   0  0
   16.7702  -16.6020    0.0000 C   0  0
   17.5765  -16.7596    0.0000 C   0  0
   18.1174  -16.1389    0.0000 N   0  0
   17.8463  -15.3579    0.0000 C   0  0
   17.0406  -15.2040    0.0000 C   0  0
    8.9080  -12.8049    0.0000 N   0  0
    8.1944  -13.2231    0.0000 C   0  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
 25 26  1  0
  5  6  2  0
  6  1  1  0
 26 29  1  0
 28 27  1  0
 27 25  2  0
 12 13  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 33 28  1  0
 15 16  2  0
 22 34  1  0
  7  8  1  0
 34 35  1  0
M  END

><pIC50 value against TTDC00006>
5.97183558057553

><pIC50 value against TTDC00139>
6.3429441471429

$$$$

  SciTegic01181116592D

 30 34  0  0  0  0            999 V2000
   14.4819  -22.1250    0.0000 C   0  0
   14.4807  -22.9523    0.0000 N   0  0
   15.1956  -23.3652    0.0000 C   0  0
   15.1938  -21.7122    0.0000 C   0  0
   15.9091  -22.1213    0.0000 N   0  0
   15.9094  -22.9478    0.0000 C   0  0
   16.6955  -23.2029    0.0000 N   0  0
   17.1811  -22.5341    0.0000 C   0  0
   16.6951  -21.8658    0.0000 C   0  0
   16.9464  -21.0848    0.0000 C   0  0
   17.7309  -20.8296    0.0000 C   0  0
   17.7306  -20.0046    0.0000 N   0  0
   16.9459  -19.7499    0.0000 N   0  0
   16.4613  -20.4175    0.0000 C   0  0
   15.1978  -24.1902    0.0000 N   0  0
   14.4843  -24.6047    0.0000 C   0  0
   13.7664  -24.1916    0.0000 S   0  0
   13.1537  -24.7441    0.0000 N   0  0
   13.4899  -25.4975    0.0000 C   0  0
   14.3103  -25.4105    0.0000 C   0  0
   13.0781  -26.2124    0.0000 C   0  0
   13.7673  -21.7126    0.0000 C   0  0
   12.2531  -26.2132    0.0000 N   0  0
   11.8405  -25.4984    0.0000 C   0  0
   11.0191  -25.4972    0.0000 C   0  0
   10.6034  -26.2102    0.0000 N   0  0
   11.0153  -26.9262    0.0000 C   0  0
   11.8430  -26.9291    0.0000 C   0  0
    9.7784  -26.2079    0.0000 C   0  0
   12.2554  -27.6436    0.0000 O   0  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
  1 22  1  0
  5  6  1  0
 21 23  1  0
 23 24  1  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  1  0
 26 29  1  0
 14 10  2  0
 28 30  2  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   11.1444   -1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1432   -2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8581   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8563   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5716   -1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5724   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2877   -2.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0027   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9980   -1.2227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2821   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4284   -2.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143   -2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2777    0.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9900    0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7020    0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4138    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4099    1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6882    1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9794    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1201    1.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8760    1.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2009    2.4921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0067    2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4233    1.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2478    1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6567    2.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2351    3.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4119    3.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -2.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706   -2.4703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622   -2.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1495   -2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1446   -3.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586   -3.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5775   -3.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -3.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4298   -0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4296    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2604    1.6503    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
  1 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.65757731917779

><pIC50 value against TTDC00139>
6.88605664769316

$$$$

  SciTegic07061118172D

 31 34  0  0  0  0            999 V2000
   12.2456  -13.1804    0.0000 C   0  0
   12.2444  -14.0079    0.0000 N   0  0
   12.9594  -14.4208    0.0000 C   0  0
   13.6759  -14.0074    0.0000 N   0  0
   13.6730  -13.1768    0.0000 C   0  0
   12.9576  -12.7677    0.0000 C   0  0
   14.3829  -12.7629    0.0000 C   0  0
   15.0993  -13.1744    0.0000 C   0  0
   15.0880  -11.5242    0.0000 C   0  0
   14.3785  -11.9412    0.0000 C   0  0
   15.8092  -11.9340    0.0000 C   0  0
   15.8076  -12.7578    0.0000 C   0  0
   16.5905  -13.0139    0.0000 N   0  0
   17.0762  -12.3483    0.0000 N   0  0
   16.5931  -11.6810    0.0000 C   0  0
   16.8497  -10.8968    0.0000 N   0  0
   12.9592  -15.2459    0.0000 N   0  0
   11.5309  -12.7681    0.0000 N   0  0
   11.5334  -11.9422    0.0000 C   0  0
   10.8230  -11.5299    0.0000 C   0  0
   10.1061  -11.9391    0.0000 C   0  0
   10.1043  -12.7652    0.0000 C   0  0
   10.8194  -13.1820    0.0000 C   0  0
    9.3884  -13.1754    0.0000 N   0  0
    8.6753  -12.7606    0.0000 C   0  0
    7.9594  -13.1709    0.0000 O   0  0
    8.6779  -11.9355    0.0000 O   0  0
    7.2461  -12.7561    0.0000 C   0  0
    6.5303  -13.1663    0.0000 C   0  0
    7.2487  -11.9310    0.0000 C   0  0
    6.5256  -12.3429    0.0000 C   0  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 18 19  1  0
 11  9  1  0
  4  5  1  0
  9 10  2  0
 10  7  1  0
  5  7  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 11 12  2  0
 22 24  1  0
  2  3  1  0
 24 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 25 27  2  0
  1  2  2  0
 26 28  1  0
  3  4  2  0
 28 29  1  0
 12 13  1  0
 28 30  1  0
 13 14  1  0
 28 31  1  0
M  END

><pIC50 value against TTDC00006>
5.9

><pIC50 value against TTDC00139>
6.4

$$$$

  SciTegic07111214002D

 27 27  0  0  0  0            999 V2000
    0.6861    1.0084    0.0000 C   0  0
    0.6849    0.1810    0.0000 C   0  0
    1.3997   -0.2319    0.0000 N   0  0
    2.1162    0.1815    0.0000 C   0  0
    2.1133    1.0120    0.0000 C   0  0
    1.3979    1.4211    0.0000 C   0  0
    2.8313   -0.2299    0.0000 N   0  0
    3.5451    0.1837    0.0000 C   0  0
    4.2956   -0.1495    0.0000 C   0  0
    4.8467    0.4645    0.0000 C   0  0
    4.4331    1.1783    0.0000 N   0  0
    3.6264    1.0054    0.0000 N   0  0
    5.6673    0.3795    0.0000 C   0  0
    1.3955    2.2461    0.0000 C   0  0
   -0.0285    1.4207    0.0000 C   0  0
   -0.7425    1.8325    0.0000 N   0  0
   -0.0299   -0.2309    0.0000 N   0  0
   -0.7440    0.1821    0.0000 C   0  0
   -1.4588   -0.2298    0.0000 C   0  0
   -2.1730    0.1833    0.0000 C   0  0
   -2.8878   -0.2287    0.0000 C   0  0
   -3.6019    0.1844    0.0000 C   0  0
   -4.3167   -0.2275    0.0000 O   0  0
   -0.7434    1.0071    0.0000 C   0  0
   -4.0208    0.9042    0.0000 C   0  0
   -3.1958    0.9042    0.0000 C   0  0
    4.2563    3.0625    0.0000 Cl  0  0
  6  1  1  0
 10 13  1  0
  1  2  2  0
  6 14  1  0
  4  7  1  0
  1 15  1  0
  3  4  2  0
 15 16  3  0
  7  8  1  0
  2 17  1  0
  8  9  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  1  0
  9 10  2  0
 22 23  1  0
 10 11  1  0
 18 24  1  0
 11 12  1  0
 22 25  1  0
 12  8  2  0
 22 26  1  0
M  END

><pIC50 value against TTDC00006>
8.92081875395237

><pIC50 value against TTDC00139>
6.99567862621736

$$$$

  SciTegic01161211252D

 45 50  0  0  0  0            999 V2000
   12.8565   -8.8217    0.0000 C   0  0
   12.8572   -7.9955    0.0000 C   0  0
   13.5775   -7.5853    0.0000 C   0  0
   14.2866   -8.0014    0.0000 C   0  0
   14.2859   -8.8276    0.0000 C   0  0
   13.5698   -9.2357    0.0000 N   0  0
   12.0742   -9.0751    0.0000 N   0  0
   12.0770   -7.7394    0.0000 C   0  0
   11.5879   -8.4053    0.0000 C   0  0
   10.7617   -8.4046    0.0000 C   0  0
   10.3893   -7.6683    0.0000 O   0  0
   10.3122   -9.0915    0.0000 N   0  0
    9.4883   -9.0484    0.0000 C   0  0
    9.0347   -9.7376    0.0000 C   0  0
    8.2108   -9.6945    0.0000 C   0  0
    7.7613  -10.3815    0.0000 N   0  0
    8.1337  -11.1179    0.0000 C   0  0
    7.6822  -11.8111    0.0000 C   0  0
    6.8561  -11.7638    0.0000 N   0  0
    6.4838  -11.0274    0.0000 C   0  0
    6.9374  -10.3384    0.0000 C   0  0
    6.4087  -12.4550    0.0000 C   0  0
   13.1685   -5.4898    0.0000 N   0  0
   13.9947   -5.4905    0.0000 N   0  0
   14.2453   -6.2794    0.0000 C   0  0
   13.5782   -6.7591    0.0000 C   0  0
   12.9145   -6.2742    0.0000 C   0  0
   14.9686   -6.6818    0.0000 C   0  0
   15.6750   -6.2565    0.0000 C   0  0
   16.3970   -6.6544    0.0000 C   0  0
   16.4095   -7.4832    0.0000 C   0  0
   15.7019   -7.9040    0.0000 C   0  0
   14.9799   -7.5061    0.0000 C   0  0
   17.1316   -7.8811    0.0000 N   0  0
   17.8393   -7.4604    0.0000 C   0  0
   18.5613   -7.8583    0.0000 O   0  0
   17.8279   -6.6361    0.0000 N   0  0
   18.5343   -6.2109    0.0000 C   0  0
   18.5218   -5.3820    0.0000 C   0  0
   19.2293   -4.9614    0.0000 C   0  0
   19.9527   -5.3638    0.0000 C   0  0
   19.9639   -6.1881    0.0000 C   0  0
   19.2518   -6.6101    0.0000 C   0  0
   12.6886   -4.8222    0.0000 C   0  0
   13.0215   -4.0684    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  2  0
  7  9  1  0
  1  7  1  0
  2  8  1  0
 10 11  2  0
 10 12  1  0
  9 10  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 21  1  0
 19 22  1  0
 15 16  1  0
 12 13  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 23 27  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 28 33  2  0
 35 36  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 38 43  2  0
 37 38  1  0
 35 37  1  0
 34 35  1  0
 31 34  1  0
 25 28  1  0
 44 45  1  0
 23 44  1  0
  3 26  1  0
M  END

><pIC50 value against TTDC00006>
6.64206515299955

><pIC50 value against TTDC00139>
8.09691001300806

$$$$

  SciTegic11161115462D

 22 25  0  0  0  0            999 V2000
   -2.8033   -0.5837    0.0000 C   0  0
   -2.8044   -1.4110    0.0000 N   0  0
   -2.0901   -1.8238    0.0000 C   0  0
   -2.0918   -0.1709    0.0000 C   0  0
   -1.3769   -0.5803    0.0000 N   0  0
   -1.3768   -1.4064    0.0000 C   0  0
   -0.5911   -1.6617    0.0000 N   0  0
   -0.1055   -0.9932    0.0000 C   0  0
   -0.5912   -0.3250    0.0000 C   0  0
   -0.3387    0.4583    0.0000 C   0  0
    0.4459    0.7134    0.0000 C   0  0
    0.4458    1.5384    0.0000 N   0  0
   -0.3389    1.7933    0.0000 N   0  0
   -0.8237    1.1257    0.0000 C   0  0
   -2.0879   -2.6488    0.0000 N   0  0
   -2.8012   -3.0633    0.0000 C   0  0
   -3.5595   -2.7289    0.0000 S   0  0
   -4.1099   -3.3434    0.0000 N   0  0
   -3.6954   -4.0569    0.0000 C   0  0
   -2.8889   -3.8831    0.0000 C   0  0
   -4.0289   -4.8115    0.0000 C   0  0
   -0.5940    2.5779    0.0000 C   0  0
  5  6  1  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
 13 22  1  0
M  END

><pIC50 value against TTDC00006>
6.24412514432751

><pIC50 value against TTDC00139>
6.58502665202918

$$$$

  CDK    9/16/09,9:56

 31 35  0  0  0  0  0  0  0  0999 V2000
   10.8122  -21.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287  -21.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5258  -20.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104  -19.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0974  -21.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0941  -20.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3091  -20.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8272  -20.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3145  -21.3393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0012  -20.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5135  -20.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7299  -20.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7333  -21.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190  -21.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208  -19.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019  -18.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770  -18.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2387  -19.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9547  -20.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9552  -21.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6672  -21.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3825  -21.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3814  -20.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6649  -19.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9080  -17.8669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4891  -17.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8949  -16.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767  -15.7288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508  -15.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450  -16.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655  -17.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  2  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  1  1  0  0  0  0 
 16 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
 14 10  2  0  0  0  0 
 29 30  1  0  0  0  0 
  8 10  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.88605664769316

><pIC50 value against TTDC00139>
7.61978875828839

$$$$

  SciTegic01161211252D

 40 45  0  0  0  0            999 V2000
    9.2479  -20.1800    0.0000 C   0  0
    8.7719  -20.8484    0.0000 N   0  0
    9.0323  -21.6318    0.0000 C   0  0
    8.3694  -22.1203    0.0000 C   0  0
    7.6966  -21.6430    0.0000 C   0  0
    7.9454  -20.8551    0.0000 C   0  0
   13.8144  -20.6208    0.0000 C   0  0
   13.8212  -19.7936    0.0000 C   0  0
   14.5384  -19.3857    0.0000 C   0  0
   15.2487  -19.8051    0.0000 C   0  0
   15.2459  -20.6300    0.0000 C   0  0
   14.5287  -21.0378    0.0000 N   0  0
   13.0271  -20.8711    0.0000 N   0  0
   13.0360  -19.5354    0.0000 C   0  0
   12.5456  -20.1994    0.0000 C   0  0
   11.7247  -20.1943    0.0000 C   0  0
   11.3054  -20.9046    0.0000 C   0  0
   10.4805  -20.9018    0.0000 C   0  0
   10.0728  -20.1846    0.0000 C   0  0
   10.4898  -19.4703    0.0000 C   0  0
   11.3170  -19.4772    0.0000 C   0  0
   14.1377  -17.2894    0.0000 N   0  0
   14.9648  -17.2962    0.0000 N   0  0
   15.2152  -18.0841    0.0000 C   0  0
   14.5412  -18.5610    0.0000 C   0  0
   13.8795  -18.0746    0.0000 C   0  0
   13.6585  -16.6217    0.0000 C   0  0
   13.9984  -15.8680    0.0000 C   0  0
   15.9229  -18.5051    0.0000 C   0  0
   16.6420  -18.0962    0.0000 C   0  0
   17.3512  -18.5216    0.0000 C   0  0
   17.3430  -19.3455    0.0000 C   0  0
   16.6224  -19.7498    0.0000 C   0  0
   15.9147  -19.3289    0.0000 C   0  0
   18.0507  -19.7663    0.0000 N   0  0
   18.7712  -19.3620    0.0000 C   0  0
   19.4790  -19.7830    0.0000 O   0  0
   18.7794  -18.5381    0.0000 N   0  0
   19.4999  -18.1339    0.0000 C   0  0
   19.5112  -17.3041    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
 14 15  2  0
 13 15  1  0
  7 13  1  0
  8 14  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 15 16  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 22 26  1  0
 27 28  1  0
 22 27  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 34  2  0
 36 37  2  0
 36 38  1  0
 39 40  1  0
 38 39  1  0
 35 36  1  0
 32 35  1  0
 24 29  1  0
  9 25  1  0
 19  1  1  0
M  END

><pIC50 value against TTDC00006>
7.3767507096021

><pIC50 value against TTDC00139>
8.82390874094432

$$$$

  SciTegic01161211252D

 32 36  0  0  0  0            999 V2000
   11.1317  -11.9888    0.0000 C   0  0
   11.1105  -12.8163    0.0000 C   0  0
   11.8150  -13.2439    0.0000 C   0  0
   12.5411  -12.8500    0.0000 C   0  0
   12.5578  -12.0189    0.0000 C   0  0
   11.8526  -11.5955    0.0000 C   0  0
   13.2799  -11.6197    0.0000 C   0  0
   13.9524  -12.1031    0.0000 C   0  0
   14.6191  -11.6170    0.0000 C   0  0
   14.3628  -10.8328    0.0000 N   0  0
   13.5378  -10.8342    0.0000 N   0  0
   13.9556  -12.9281    0.0000 C   0  0
   13.2421  -13.3399    0.0000 C   0  0
   13.2449  -14.1641    0.0000 C   0  0
   13.9616  -14.5747    0.0000 N   0  0
   14.6705  -13.3321    0.0000 C   0  0
   14.6793  -14.1515    0.0000 C   0  0
   15.4614  -14.3966    0.0000 N   0  0
   15.9360  -13.7283    0.0000 C   0  0
   15.4472  -13.0706    0.0000 C   0  0
   10.3865  -13.2118    0.0000 N   0  0
   10.3669  -14.0366    0.0000 C   0  0
    9.6427  -14.4320    0.0000 N   0  0
   11.0714  -14.4660    0.0000 O   0  0
    8.9382  -14.0027    0.0000 C   0  0
    8.9590  -13.1769    0.0000 C   0  0
    7.5321  -13.1396    0.0000 C   0  0
    7.5105  -13.9654    0.0000 C   0  0
    8.2585  -12.7477    0.0000 C   0  0
    8.2153  -14.3992    0.0000 C   0  0
   13.0533  -10.1664    0.0000 C   0  0
   13.3892   -9.4129    0.0000 C   0  0
 15 17  1  0
 16 12  1  0
 16 17  2  0
  7  8  2  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
  8  9  1  0
  2 21  1  0
  9 10  2  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 22 24  2  0
  5  6  2  0
 23 25  1  0
 25 26  2  0
  8 12  1  0
 27 28  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
 25 30  1  0
 26 29  1  0
 29 27  2  0
 28 30  2  0
  5  7  1  0
 11 31  1  0
 14 15  2  0
 31 32  1  0
M  END

><pIC50 value against TTDC00006>
5.2518119729938

><pIC50 value against TTDC00139>
7.60205999132796

$$$$

  CDK    6/4/10,11:41

 39 44  0  0  0  0  0  0  0  0999 V2000
    0.3777   -9.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766  -10.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914  -10.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -9.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050   -9.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057  -10.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210  -10.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361  -10.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -9.5894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   -9.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382  -10.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524  -10.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -8.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -7.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -8.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -7.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432   -7.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -6.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127   -7.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534   -6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -7.0260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343   -5.8745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400   -5.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566   -6.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -6.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8901   -5.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4684   -4.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453   -4.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672  -10.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813  -10.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961  -10.8370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045  -10.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171  -10.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220  -11.6538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081  -12.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892  -11.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384  -12.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368   -9.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370   -8.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
  1 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.08618614761628

><pIC50 value against TTDC00139>
7.20065945054642

$$$$

  SciTegic07061118172D

 34 37  0  0  0  0            999 V2000
   26.5027  -23.4625    0.0000 C   0  0
   26.5016  -24.2898    0.0000 N   0  0
   27.2164  -24.7027    0.0000 C   0  0
   27.9328  -24.2894    0.0000 N   0  0
   27.9300  -23.4588    0.0000 C   0  0
   27.2146  -23.0497    0.0000 C   0  0
   28.6398  -23.0449    0.0000 C   0  0
   29.3561  -23.4565    0.0000 C   0  0
   29.3449  -21.8065    0.0000 C   0  0
   28.6354  -22.2233    0.0000 C   0  0
   30.0659  -22.2161    0.0000 C   0  0
   30.0643  -23.0398    0.0000 C   0  0
   30.8472  -23.2960    0.0000 N   0  0
   31.3328  -22.6304    0.0000 N   0  0
   30.8498  -21.9631    0.0000 C   0  0
   31.1063  -21.1790    0.0000 N   0  0
   27.2162  -25.5277    0.0000 N   0  0
   25.7882  -23.0501    0.0000 N   0  0
   25.7907  -22.2243    0.0000 C   0  0
   25.0802  -21.8121    0.0000 C   0  0  1  0  0  0
   24.3634  -22.2212    0.0000 C   0  0
   24.3616  -23.0472    0.0000 C   0  0  2  0  0  0
   25.0766  -23.4640    0.0000 C   0  0
   25.0831  -20.9871    0.0000 C   0  0
   23.6459  -23.4574    0.0000 N   0  0
   22.9327  -23.0427    0.0000 C   0  0
   22.2169  -23.4529    0.0000 O   0  0
   22.9353  -22.2177    0.0000 O   0  0
   21.5038  -23.0381    0.0000 C   0  0
   20.7880  -23.4484    0.0000 C   0  0
   21.5064  -22.2131    0.0000 C   0  0
   20.7833  -22.6250    0.0000 C   0  0
   23.6432  -24.2824    0.0000 C   0  0
   26.5016  -25.9400    0.0000 C   0  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 18 19  1  0
 11  9  1  0
  4  5  1  0
  9 10  2  0
 10  7  1  0
  5  7  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 11 12  2  0
 20 24  1  1
  2  3  1  0
 22 25  1  6
  5  6  2  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  1  2  2  0
 26 28  2  0
  3  4  2  0
 27 29  1  0
 12 13  1  0
 29 30  1  0
 13 14  1  0
 29 31  1  0
 14 15  2  0
 29 32  1  0
 15 11  1  0
 25 33  1  0
  7  8  2  0
 17 34  1  0
M  END

><pIC50 value against TTDC00006>
6.9

><pIC50 value against TTDC00139>
6.6

$$$$

  SciTegic12201110432D

 31 35  0  0  0  0            999 V2000
   -1.7602    1.1957    0.0000 O   0  0
   -0.9532    1.3672    0.0000 C   0  0
   -0.4012    0.7541    0.0000 N   0  0
   -0.6561   -0.0305    0.0000 C   0  0
   -1.4407   -0.2854    0.0000 C   0  0
   -1.4407   -1.1104    0.0000 N   0  0
   -0.6561   -1.3654    0.0000 N   0  0
   -0.1712   -0.6979    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
    1.1387   -0.0305    0.0000 N   0  0
    1.9233   -0.2854    0.0000 C   0  0
    2.6378    0.1271    0.0000 C   0  0
    3.3523   -0.2854    0.0000 C   0  0
    4.0668    0.1271    0.0000 C   0  0
    4.7812   -0.2854    0.0000 N   0  0
    4.7812   -1.1104    0.0000 C   0  0
    5.4957   -1.5229    0.0000 C   0  0
    6.2102   -1.1104    0.0000 O   0  0
    6.2102   -0.2854    0.0000 C   0  0
    5.4957    0.1271    0.0000 C   0  0
    3.3523   -1.1104    0.0000 C   0  0
    2.6378   -1.5229    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    1.1387   -1.3654    0.0000 N   0  0
   -0.6983    2.1518    0.0000 N   0  0
    0.1087    2.3234    0.0000 C   0  0
    0.3636    3.1080    0.0000 C   0  0
    1.1706    3.2795    0.0000 C   0  0
    1.7226    2.6664    0.0000 C   0  0
    1.4677    1.8818    0.0000 C   0  0
    0.6607    1.7103    0.0000 C   0  0
  2  1  2  0
  2 25  1  0
  2  3  1  0
  4  3  1  0
  4  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  2  0
  9  8  1  0
  9 10  2  0
  9 24  1  0
 11 10  1  0
 11 12  2  0
 11 23  1  0
 12 13  1  0
 13 14  1  0
 13 21  2  0
 14 15  1  0
 16 15  1  0
 20 15  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  0
 19 20  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 26 25  1  0
 26 27  2  0
 26 31  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
M  END

><pIC50 value against TTDC00006>
7.92081875395237

><pIC50 value against TTDC00139>
7.26760624017703

$$$$

  CDK    9/16/09,10:6

 41 44  0  0  0  0  0  0  0  0999 V2000
    1.1611  -13.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599  -14.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747  -15.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 36  1  0  0  0  0 
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 36 37  1  0  0  0  0 
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 37 38  1  0  0  0  0 
 17 18  1  0  0  0  0 
 38 39  2  0  0  0  0 
  8  9  1  0  0  0  0 
 38 40  1  0  0  0  0 
 18 19  1  0  0  0  0 
 38 41  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
5.85387196432176

><pIC50 value against TTDC00139>
9

$$$$

  CDK    6/4/10,11:41

 41 46  0  0  0  0  0  0  0  0999 V2000
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 40 15  2  0  0  0  0 
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 33 34  1  0  0  0  0 
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 17 14  1  0  0  0  0 
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 39 40  1  0  0  0  0 
  4  1  1  0  0  0  0 
 17 41  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.07058107428571

><pIC50 value against TTDC00139>
7.04575749056067

$$$$

  CDK    9/16/09,10:6

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.3015  -11.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886  -12.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719  -11.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611  -12.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650  -12.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817  -13.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
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  4  5  1  0  0  0  0 
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 11 12  1  0  0  0  0 
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 13 14  1  0  0  0  0 
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 22 23  1  0  0  0  0 
 18 23  2  0  0  0  0 
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 17 18  1  0  0  0  0 
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 14 25  1  0  0  0  0 
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 26 27  1  0  0  0  0 
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 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 26 31  2  0  0  0  0 
 27 32  1  0  0  0  0 
  9 26  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
8

><pIC50 value against TTDC00139>
5.72124639904717

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   18.0885  -14.3892    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8776  -15.1868    0.0000 C   0  0  3  0  0  0           0  0  0
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  2  1  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  9  2  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 13  8  1  0     0  0
 26 28  1  0     0  0
  3  2  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 25 30  1  0     0  0
  8  7  2  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
  2 32  1  0     0  0
M  END

><pIC50 value against TTDC00006>
6.2518119729938

><pIC50 value against TTDC00139>
7.20760831050175

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
   -2.7857  -26.3092    0.0000 C   0  0
   -2.8069  -27.1366    0.0000 C   0  0
   -2.1025  -27.5641    0.0000 C   0  0
   -1.3765  -27.1704    0.0000 C   0  0
   -1.3598  -26.3393    0.0000 C   0  0
   -2.0649  -25.9159    0.0000 C   0  0
   -0.6378  -25.9401    0.0000 C   0  0
    0.0346  -26.4235    0.0000 C   0  0
    0.7012  -25.9374    0.0000 C   0  0
    0.4450  -25.1532    0.0000 N   0  0
   -0.3799  -25.1547    0.0000 N   0  0
    0.9288  -24.4849    0.0000 C   0  0
    0.0379  -27.2485    0.0000 C   0  0
   -0.6756  -27.6601    0.0000 C   0  0
   -0.6727  -28.4843    0.0000 C   0  0
    0.0439  -28.8948    0.0000 N   0  0
    0.7527  -27.6523    0.0000 C   0  0
    0.7614  -28.4718    0.0000 C   0  0
    1.5435  -28.7167    0.0000 N   0  0
    2.0181  -28.0486    0.0000 C   0  0
    1.5293  -27.3908    0.0000 C   0  0
   -3.5309  -27.5320    0.0000 N   0  0
   -3.5505  -28.3568    0.0000 C   0  0
   -4.2746  -28.7522    0.0000 N   0  0
   -2.8460  -28.7862    0.0000 O   0  0
   -4.9790  -28.3229    0.0000 C   0  0
   -4.9583  -27.4972    0.0000 C   0  0
   -6.3850  -27.4599    0.0000 C   0  0
   -6.4066  -28.2855    0.0000 C   0  0
   -5.6586  -27.0680    0.0000 C   0  0
   -5.7018  -28.7194    0.0000 C   0  0
    1.7494  -24.5698    0.0000 C   0  0
    0.5918  -23.7319    0.0000 C   0  0
    1.3388  -23.7642    0.0000 C   0  0
 16 18  1  0
 17 13  1  0
 17 18  2  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
  9 10  1  0
  2 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  1  0
  5  6  2  0
 23 25  2  0
 10 12  1  0
 24 26  1  0
 26 27  2  0
  6  1  1  0
 28 29  1  0
  8 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 26 31  1  0
 27 30  1  0
 30 28  2  0
 29 31  2  0
 14 15  1  0
 12 32  1  0
  7  8  1  0
 12 33  1  0
 15 16  2  0
 12 34  1  0
M  END

><pIC50 value against TTDC00006>
5.0885227828939

><pIC50 value against TTDC00139>
7.30102999566398

$$$$

  CDK    9/16/09,9:48

 15 17  0  0  0  0  0  0  0  0999 V2000
   -5.6958  -18.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972  -19.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844  -20.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864  -18.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683  -18.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2631  -19.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752  -19.8743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933  -19.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835  -18.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684  -19.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929  -19.6706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339  -19.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020  -18.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268  -18.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285  -17.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5  6  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 15  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
5.95860731484178

><pIC50 value against TTDC00139>
6.29242982390206

$$$$

  SciTegic01161211252D

 28 30  0  0  0  0            999 V2000
   -4.8920  -11.5361    0.0000 C   0  0
   -4.8932  -12.3637    0.0000 C   0  0
   -4.1803  -12.7766    0.0000 N   0  0
   -3.4609  -12.3632    0.0000 C   0  0
   -3.4641  -11.5321    0.0000 N   0  0
   -4.1823  -11.1233    0.0000 C   0  0
   -2.7461  -12.7750    0.0000 N   0  0
   -2.0320  -12.3619    0.0000 C   0  0
   -1.3195  -12.7787    0.0000 C   0  0
   -0.6060  -12.3662    0.0000 C   0  0
   -0.6062  -11.5403    0.0000 C   0  0
   -1.3261  -11.1287    0.0000 C   0  0
   -2.0367  -11.5435    0.0000 C   0  0
   -4.1861  -10.2983    0.0000 C   0  0
   -3.5195   -9.8097    0.0000 S   0  0
   -3.7779   -9.0260    0.0000 C   0  0
   -4.6031   -9.0301    0.0000 N   0  0
   -4.8543   -9.8159    0.0000 C   0  0
   -5.5733  -10.2208    0.0000 C   0  0
   -3.3686   -8.3096    0.0000 N   0  0
    0.1072  -11.1263    0.0000 O   0  0
    0.8227  -11.5371    0.0000 C   0  0
   -1.3298  -10.3037    0.0000 O   0  0
   -0.6172   -9.8880    0.0000 C   0  0
    0.1087  -12.7783    0.0000 O   0  0
    0.1090  -13.6033    0.0000 C   0  0
   -2.5436   -8.3060    0.0000 C   0  0
   -2.1342   -7.5898    0.0000 C   0  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 12 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 10 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  2  0
 20 27  1  0
 13  8  1  0
 27 28  1  0
M  END

><pIC50 value against TTDC00006>
8.52287874528034

><pIC50 value against TTDC00139>
8.22184874961636

$$$$

          08180812492D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00006>
5.16749108729376

><pIC50 value against TTDC00139>
6.4089353929735

$$$$

  SciTegic01161211233D

 27 31  0  0  0  0            999 V2000
   -1.7827   -5.7609    0.0000 C   0  0
   -1.7839   -6.5893    0.0000 C   0  0
   -1.0682   -7.0027    0.0000 C   0  0
   -0.3509   -6.5888    0.0000 C   0  0
   -0.3538   -5.7573    0.0000 C   0  0
   -1.0700   -5.3477    0.0000 C   0  0
    0.3600   -5.3416    0.0000 C   0  0
    1.1196   -5.6740    0.0000 N   0  0
    0.4470   -4.5192    0.0000 S   0  0
    1.2543   -4.3443    0.0000 C   0  0
    1.6676   -5.0569    0.0000 C   0  0
    2.4866   -5.0552    0.0000 C   0  0
    2.8987   -4.3427    0.0000 C   0  0
    2.4854   -3.6302    0.0000 C   0  0
    1.6602   -3.6302    0.0000 C   0  0
   -2.4995   -7.0017    0.0000 N   0  0
   -3.2145   -6.5882    0.0000 C   0  0
   -3.2134   -5.7623    0.0000 C   0  0
   -3.9275   -5.3488    0.0000 C   0  0
   -4.6442   -5.7613    0.0000 N   0  0
   -3.9265   -7.0025    0.0000 C   0  0
   -4.6416   -6.5924    0.0000 C   0  0
   -5.3522   -7.0065    0.0000 C   0  0
   -5.3489   -7.8307    0.0000 C   0  0
   -4.6291   -8.2387    0.0000 C   0  0
   -3.9214   -7.8222    0.0000 C   0  0
   -6.0618   -8.2477    0.0000 Cl  0  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
  9  7  1  0
 10 11  2  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
  1  2  2  0
 24 27  1  0
M  END

><pIC50 value against TTDC00006>
5.24412514432751

><pIC50 value against TTDC00139>
6.1249387366083

$$$$

  SciTegic07061118172D

 19 21  0  0  0  0            999 V2000
   22.2690    1.3562    0.0000 C   0  0
   22.2678    0.5276    0.0000 N   0  0
   22.9837    0.1142    0.0000 C   0  0
   23.7012    0.5281    0.0000 N   0  0
   23.6983    1.3598    0.0000 C   0  0
   22.9819    1.7696    0.0000 C   0  0
   24.4093    1.7743    0.0000 C   0  0
   25.1266    1.3622    0.0000 C   0  0
   25.1153    3.0147    0.0000 C   0  0
   24.4048    2.5971    0.0000 C   0  0
   25.8374    2.6044    0.0000 C   0  0
   25.8358    1.7794    0.0000 C   0  0
   26.6199    1.5230    0.0000 N   0  0
   27.1062    2.1894    0.0000 N   0  0
   26.6226    2.8577    0.0000 C   0  0
   26.8793    3.6431    0.0000 N   0  0
   22.9835   -0.7121    0.0000 N   0  0
   21.5534    1.7691    0.0000 O   0  0
   21.5532    2.5953    0.0000 C   0  0
  4  5  1  0
  9 10  2  0
 10  7  1  0
  5  7  1  0
 11 12  2  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  3  4  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 11  9  1  0
 18 19  1  0
M  END

><pIC50 value against TTDC00006>
5.2

><pIC50 value against TTDC00139>
5.1

$$$$

  CDK    9/16/09,10:6

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.9319  -20.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9307  -20.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6456  -21.2944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3620  -20.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3591  -20.0505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438  -19.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0771  -21.2924    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7909  -20.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5027  -21.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2160  -20.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2152  -20.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4950  -19.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7847  -20.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9285  -19.6372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6441  -20.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574  -19.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6465  -20.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0731  -20.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172  -21.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5032  -20.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906  -21.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7857  -22.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4997  -22.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185  -22.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413  -18.8164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066  -18.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0927  -18.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5742  -17.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858  -17.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026  -17.5007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3992  -17.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 19 24  1  0  0  0  0 
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 23 24  1  0  0  0  0 
  2 19  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
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 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 26  2  0  0  0  0 
  4  7  1  0  0  0  0 
 28 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.76955107862173

><pIC50 value against TTDC00139>
7.85387196432176

$$$$

  CDK    9/16/09,9:56

 33 37  0  0  0  0  0  0  0  0999 V2000
   20.8414  -14.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5578  -14.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5550  -13.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8396  -13.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1266  -14.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1232  -13.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3382  -13.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8564  -14.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3436  -14.7560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0303  -14.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5427  -13.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7591  -13.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7625  -14.5161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9500  -12.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5311  -12.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7061  -12.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2679  -13.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4105  -13.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6941  -13.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9372  -11.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5183  -10.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9240   -9.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5058   -9.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6800   -9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741   -9.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6947  -10.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7490   -9.8485    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2911  -11.3024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
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 16 17  2  0  0  0  0 
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  3 18  1  0  0  0  0 
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 19 24  1  0  0  0  0 
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 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  1  1  0  0  0  0 
 16 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
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 14 10  2  0  0  0  0 
 29 30  1  0  0  0  0 
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 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
 27 32  1  0  0  0  0 
 11 15  1  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.82390874094432

><pIC50 value against TTDC00139>
8.58502665202918

$$$$

          11280715502D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    7.8365  -14.6683    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3518  -15.3379    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6547  -14.7573    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5031  -13.9139    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9806  -15.8654    0.0000 S   0  0  0  0  0  0           0  0  0
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 17 18  2  0     0  0
 18 19  1  0     0  0
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 11 20  1  0     0  0
 15 20  1  0     0  0
 21 22  1  0     0  0
 17 21  1  0     0  0
 24 25  1  0     0  0
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 23 24  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 27 28  1  0     0  0
 26 27  1  0     0  0
 18 23  1  0     0  0
 10 14  1  0     0  0
  6 10  1  0     0  0
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 31 32  2  0     0  0
 32 33  1  0     0  0
 33 34  2  0     0  0
 34 35  1  0     0  0
 35 36  2  0     0  0
 31 36  1  0     0  0
 33 37  1  0     0  0
  4 31  1  0     0  0
M  END

><pIC50 value against TTDC00006>
8.30102999566398

><pIC50 value against TTDC00139>
9

$$$$

  Mrv0541 04051115152D          

 31 35  0  0  0  0            999 V2000
    0.1139    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

><pIC50 value against TTDC00006>
5.69897000433602

><pIC50 value against TTDC00139>
6.92811799269387

$$$$

  CDK    9/16/09,10:6

 37 41  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0 
 29 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 30 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  2  0  0  0  0 
 34 35  2  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.95860731484177

><pIC50 value against TTDC00139>
7.24412514432751

$$$$

  SciTegic07111214002D

 31 33  0  0  0  0            999 V2000
   -0.7514    1.2000    0.0000 C   0  0
   -0.7526    0.3727    0.0000 N   0  0
   -0.0378   -0.0402    0.0000 C   0  0
   -0.0396    1.6128    0.0000 C   0  0
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    0.6761    0.3726    0.0000 C   0  0
    1.4665    0.1160    0.0000 N   0  0
    1.9549    0.7885    0.0000 C   0  0
    1.4660    1.4604    0.0000 C   0  0
   -1.4660    1.6124    0.0000 C   0  0
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    1.9474    2.1292    0.0000 C   0  0
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    3.0193    2.9144    0.0000 N   0  0
    2.3497    3.3965    0.0000 N   0  0
    1.6845    2.9086    0.0000 C   0  0
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   -2.8124   -3.1802    0.0000 C   0  0
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   -5.2874   -3.1702    0.0000 O   0  0
    2.5375   -1.2500    0.0000 Cl  0  0
  1  2  1  0
  5  4  1  0
  6  7  2  0
 14 15  2  0
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 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
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  2  3  2  0
 24 27  1  0
  9 13  1  0
 23 28  1  0
 13 14  1  0
 28 29  1  0
  3  6  1  0
 25 30  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic01161211233D

 30 34  0  0  0  0            999 V2000
   -0.4125  -18.9034    0.0000 N   0  0
    0.4125  -18.9034    0.0000 C   0  0
    0.8230  -19.6185    0.0000 N   0  0
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   -0.8271  -21.0486    0.0000 C   0  0
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    0.8230  -21.0486    0.0000 N   0  0
   -2.8875  -20.3335    0.0000 O   0  0
   -3.3022  -19.6185    0.0000 C   0  0
   -2.0625  -21.7637    0.0000 O   0  0
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    1.6481  -21.0486    0.0000 C   0  0
    2.0626  -20.3335    0.0000 C   0  0
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    6.8208  -20.6340    0.0000 C   0  0
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    6.1098  -21.8736    0.0000 C   0  0
    5.3947  -21.4591    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  2  0
  5 10  1  0
  4 11  1  0
 12 13  1  0
  8 12  1  0
 14 15  1  0
  7 14  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
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 16 21  2  0
 22 23  1  0
 23 24  1  0
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 27 28  1  0
 28 29  2  0
 29 30  1  0
 22 30  1  0
 25 30  2  0
 19 23  1  0
 11 16  1  0
M  END

><pIC50 value against TTDC00006>
5.27572413039921

><pIC50 value against TTDC00139>
6.03621217265444

$$$$

  SciTegic01161211252D

 32 36  0  0  0  0            999 V2000
   -1.0813   -5.2619    0.0000 N   0  0
   -0.3631   -4.8515    0.0000 C   0  0
   -0.3625   -4.0209    0.0000 N   0  0
   -1.0763   -3.6088    0.0000 C   0  0
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   -1.7944   -4.8460    0.0000 C   0  0
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   -3.0653   -4.4302    0.0000 C   0  0
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    7.3964   -1.2459    0.0000 F   0  0
  3  4  2  0
 15 16  2  0
  5  6  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
 16 19  1  0
  9  5  2  0
 19 20  1  0
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 21 24  1  0
 23 22  1  0
 22 20  2  0
  6  7  2  0
 10 11  1  0
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  1  2  2  0
 24 25  1  0
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 25 26  2  0
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 12 13  1  0
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  2  3  1  0
 27 29  1  0
 13 14  2  0
 29 30  1  0
 29 31  1  0
 14 15  1  0
 29 32  1  0
M  END

><pIC50 value against TTDC00006>
7.39794000867204

><pIC50 value against TTDC00139>
8.22184874961636

$$$$

  SciTegic01181116592D

 32 37  0  0  0  0            999 V2000
    5.7148   -6.6120    0.0000 C   0  0
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    2.6540  -12.1241    0.0000 H   0  0
    2.6581   -9.2660    0.0000 H   0  0
  3 15  1  0
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 15 16  1  0
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  6  7  2  0
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 11 12  2  0
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 13 14  1  0
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 14 10  2  0
 27 30  1  0
 29 30  1  0
  9 10  1  0
 27 31  1  6
  1  2  1  0
 25 32  1  6
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  CDK    12/20/10,14:45

 35 39  0  0  0  0  0  0  0  0999 V2000
   -3.0958   -0.5833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542   -0.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -2.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083   -0.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6875    0.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3833   -1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0250    0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    2.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083   -1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250   -2.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2375   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417   -1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  2  2  0  0  0  0 
  6  8  1  0  0  0  0 
  7  3  1  0  0  0  0 
  8  2  1  0  0  0  0 
  9  3  2  0  0  0  0 
 10 15  2  0  0  0  0 
 11 14  1  0  0  0  0 
 12  1  1  0  0  0  0 
 13  1  1  0  0  0  0 
 14 10  1  0  0  0  0 
 15 12  1  0  0  0  0 
 16  4  1  0  0  0  0 
 17  5  1  0  0  0  0 
 18  1  2  0  0  0  0 
 19  1  2  0  0  0  0 
 20 26  1  0  0  0  0 
 21  7  2  0  0  0  0 
 22 12  2  0  0  0  0 
 23 22  1  0  0  0  0 
 24 16  2  0  0  0  0 
 25 20  2  0  0  0  0 
 26 17  1  0  0  0  0 
 27  6  1  0  0  0  0 
 28 20  1  0  0  0  0 
 29 13  1  0  0  0  0 
 30 13  1  0  0  0  0 
 31 16  1  0  0  0  0 
 32 27  1  0  0  0  0 
 33 30  1  0  0  0  0 
 34 29  1  0  0  0  0 
 35 33  1  0  0  0  0 
 14 23  2  0  0  0  0 
 35 34  1  0  0  0  0 
  7 11  1  0  0  0  0 
  6  4  2  0  0  0  0 
 31 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.85387196432176

><pIC50 value against TTDC00139>
6.30539480106643

$$$$

  CDK    9/16/09,10:6

 39 42  0  0  0  0  0  0  0  0999 V2000
   10.9944  -17.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9932  -18.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7081  -19.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7063  -17.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4194  -17.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4224  -18.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1393  -19.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8536  -18.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8466  -17.9767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1292  -17.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1226  -16.7462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2798  -17.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2796  -16.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2784  -19.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5643  -18.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495  -19.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1354  -18.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206  -19.2287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7099  -18.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252  -20.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8337  -16.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6230  -16.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0976  -15.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6024  -15.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8219  -15.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9225  -15.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3459  -16.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1708  -16.5753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9445  -17.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5943  -17.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1876  -18.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6104  -18.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4361  -18.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8374  -17.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4123  -17.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2086  -19.4305    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7131  -20.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9943  -19.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810  -18.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 11 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 21  2  0  0  0  0 
  1 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 27 29  2  0  0  0  0 
  2 14  1  0  0  0  0 
 28 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  2  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 16 17  1  0  0  0  0 
 32 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 20 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19 38  1  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.72124639904717

><pIC50 value against TTDC00139>
9

$$$$

  CDK    9/16/09,10:6

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.2849   -7.5653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -8.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -8.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708   -7.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746   -8.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603   -8.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422   -8.2230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543   -7.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -9.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960  -10.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451  -11.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021  -10.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405  -11.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896  -12.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450  -12.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547  -12.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019  -11.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949  -13.4341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877  -13.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371  -14.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902  -15.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974  -14.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515  -14.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374  -15.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1672   -8.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5830   -8.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765   -7.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4080   -8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8206   -9.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -9.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0549   -8.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6347   -8.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8119   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1737   -9.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 11  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 23  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 15 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
  7 25  1  0  0  0  0 
 10 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  2  0  0  0  0 
 25 27  2  0  0  0  0 
 11 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
  3  5  1  0  0  0  0 
 28 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  5  6  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  6  7  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 15 16  1  0  0  0  0 
 26 34  1  6  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.34486156518862

><pIC50 value against TTDC00139>
5.91721462968355

$$$$

  CDK    9/16/09,9:50

 29 32  0  0  0  0  0  0  0  0999 V2000
   16.7965  -12.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2049  -13.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7882  -13.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0220  -13.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4278  -13.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0068  -14.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4116  -15.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2374  -15.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6568  -14.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2495  -13.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9716  -12.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5292  -15.6442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2457  -15.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2428  -14.4003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5274  -13.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8144  -15.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8157  -14.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0277  -14.1450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5394  -14.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0257  -15.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5256  -13.1662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392  -12.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9546  -13.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6681  -12.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4224  -13.0790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5590  -11.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7525  -11.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4817  -14.6283    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6439  -16.0565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 17  1  0  0  0  0 
 16 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
  2  3  2  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 16  1  0  0  0  0 
  5  4  1  0  0  0  0 
 15 21  1  0  0  0  0 
  5  6  2  0  0  0  0 
 21 22  1  0  0  0  0 
  1 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 11  1  0  0  0  0 
 11 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 24  2  0  0  0  0 
  2  4  1  0  0  0  0 
  9 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
  8 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.95860731484177

><pIC50 value against TTDC00139>
7.29242982390206

$$$$

          11280715502D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    3.2291    0.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9344    0.4321    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9181    1.2504    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1957    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4903    1.2221    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7643    1.6195    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0590    1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0797    0.3663    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8021   -0.0332    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5073    0.3946    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750    2.4753    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3743   -0.0616    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3913   -0.8890    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3139   -1.3169    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2976   -2.1351    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6911   -3.8185    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9858   -3.3906    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0029   -2.5630    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7247   -2.1726    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4299   -2.6005    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4136   -3.4187    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8803    2.8719    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7486    3.9148    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3365    1.5914    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3688    1.1635    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6403    2.5801    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9471    3.6916    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1765    3.2095    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0046    3.0897    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  1 10  1  0     0  0
  5 10  1  0     0  0
  4 11  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 12 13  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 16 21  1  0     0  0
 15 18  1  0     0  0
  8 12  1  0     0  0
 27 22  2  0     0  0
 22 26  1  0     0  0
 26 28  1  0     0  0
 28 23  2  0     0  0
 27 23  1  0     0  0
 11 22  1  0     0  0
 24 25  1  0     0  0
  7 24  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00006>
7.36653154442041

><pIC50 value against TTDC00139>
6.87614835903291

$$$$

  SciTegic06011109532D

 17 19  0  0  0  0            999 V2000
   11.5568   -9.5021    0.0000 C   0  0
   11.5556  -10.3285    0.0000 C   0  0
   12.2697  -10.7410    0.0000 C   0  0
   12.2679   -9.0898    0.0000 C   0  0
   12.9824   -9.4984    0.0000 C   0  0
   12.9873  -10.3286    0.0000 C   0  0
   13.7784  -10.5805    0.0000 N   0  0
   14.2624   -9.9060    0.0000 N   0  0
   13.7705   -9.2374    0.0000 C   0  0
   14.1762   -8.5199    0.0000 N   0  0
   10.8436  -10.7403    0.0000 C   0  0
   10.1298  -10.3260    0.0000 C   0  0
    9.4163  -10.7368    0.0000 C   0  0
    9.4152  -11.5618    0.0000 N   0  0
   10.1336  -11.9742    0.0000 C   0  0
   10.8443  -11.5611    0.0000 N   0  0
   10.1358  -12.7983    0.0000 N   0  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  9 10  1  0
  5  6  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
  2 11  1  0
  6  7  1  0
 15 17  1  0
M  END

><pIC50 value against TTDC00006>
6.4089353929735

><pIC50 value against TTDC00139>
5.5

$$$$

          11280715542D 1   1.00000     0.00000     0

 40 44  0     1  0            999 V2000
    5.0625   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -2.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7792   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3417   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9417   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -4.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6292   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7625   -2.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4917   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -2.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9167   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -4.1500    0.0000 C   0  0  1  0  0  0           0  0  0
   11.2625   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7750   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0792   -3.8667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0333   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
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 10  1  1  0     0  0
 11  2  2  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 28  1  0     0  0
 16 10  2  0     0  0
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 18  8  1  0     0  0
 19 12  1  0     0  0
 20 18  2  0     0  0
 21 19  1  0     0  0
 22 12  2  0     0  0
 23 21  2  0     0  0
 24 15  1  0     0  0
 25 23  1  0     0  0
 26 17  1  0     0  0
 27 16  1  0     0  0
 28 31  1  0     0  0
 29 25  1  0     0  0
 30 15  1  0     0  0
 31 38  1  0     0  0
 32 35  1  0     0  0
 33 30  1  0     0  0
 34 36  2  0     0  0
 24 35  1  6     0  0
 36 21  1  0     0  0
 37 24  1  0     0  0
 38 26  1  0     0  0
 39 34  1  0     0  0
 40 27  1  0     0  0
 17 13  2  0     0  0
 11 20  1  0     0  0
  7  9  1  0     0  0
 37 33  1  0     0  0
 25 39  2  0     0  0
M  END

><pIC50 value against TTDC00006>
6.95860731484177

><pIC50 value against TTDC00139>
9

$$$$

  SciTegic01161211262D

 45 51  0  0  0  0            999 V2000
    0.2661   -1.3962    0.0000 C   0  0
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    1.6927   -1.3962    0.0000 C   0  0
    0.9817   -1.8110    0.0000 N   0  0
   -0.5179   -1.6541    0.0000 N   0  0
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   -4.3003   -0.9861    0.0000 C   0  0
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   -5.5400   -1.7017    0.0000 C   0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  2  0
  7  9  1  0
  1  7  1  0
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 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 16 17  1  0
 13 16  1  0
  9 10  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 23 27  1  0
 28 29  1  0
 23 28  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 30 35  2  0
 37 38  2  0
 37 39  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 40 45  2  0
 39 40  1  0
 36 37  1  0
 33 36  1  0
 25 30  1  0
  3 26  1  0
M  END

><pIC50 value against TTDC00006>
7.22914798835786

><pIC50 value against TTDC00139>
7.18045606445813

$$$$

  Mrv0541 04051115152D          

 43 47  0  0  0  0            999 V2000
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 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END

><pIC50 value against TTDC00006>
8.36653154442041

><pIC50 value against TTDC00139>
5.43179827593301

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   16.9949   -4.8993    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3127   -9.8731    0.0000 C   0  0  0  0  0  0           0  0  0
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   12.7425   -9.8692    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7435  -10.6969    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4604  -11.1058    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1767  -10.6927    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1717   -9.8617    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4543   -9.4519    0.0000 C   0  0  0  0  0  0           0  0  0
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 11  6  1  0     0  0
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  3  4  1  0     0  0
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 31 32  1  0     0  0
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 32 30  1  0     0  0
M  END

><pIC50 value against TTDC00006>
6.07572071393812

><pIC50 value against TTDC00139>
8

$$$$

          11280715502D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    8.9714   -2.8940    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.6541   -0.5825    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3195   -1.0631    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2347   -1.8854    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4803   -2.2230    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7389    0.2398    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  5  9  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 11 20  1  0     0  0
 15 20  1  0     0  0
 21 22  1  0     0  0
 17 21  1  0     0  0
 24 25  1  0     0  0
 23 24  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 26 31  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 29 32  1  0     0  0
 25 26  1  0     0  0
 18 23  1  0     0  0
 10 14  1  0     0  0
  6 10  1  0     0  0
  2  9  1  0     0  0
 35 36  2  0     0  0
 36 37  1  0     0  0
 37 38  2  0     0  0
 38 39  1  0     0  0
 39 40  2  0     0  0
 35 40  1  0     0  0
 37 41  1  0     0  0
  4 35  1  0     0  0
M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00139>
9

$$$$

  SciTegic01161211252D

 25 28  0  0  0  0            999 V2000
   -3.5639  -17.6166    0.0000 C   0  0
   -3.5651  -18.4440    0.0000 C   0  0
   -2.8503  -18.8569    0.0000 C   0  0
   -2.8521  -17.2039    0.0000 C   0  0
   -2.1367  -17.6130    0.0000 C   0  0
   -2.1364  -18.4440    0.0000 C   0  0
   -1.3460  -18.7006    0.0000 N   0  0
   -0.8576  -18.0281    0.0000 N   0  0
   -1.3464  -17.3560    0.0000 C   0  0
   -0.9268  -16.6467    0.0000 C   0  0
   -0.1019  -16.6555    0.0000 C   0  0
    0.3182  -15.9455    0.0000 C   0  0
    1.1404  -15.9586    0.0000 C   0  0
    1.5604  -15.2494    0.0000 C   0  0
    1.1555  -14.5295    0.0000 C   0  0
    0.3263  -14.5234    0.0000 C   0  0
   -0.0900  -15.2332    0.0000 C   0  0
   -4.2799  -18.8559    0.0000 N   0  0
   -5.0306  -18.5231    0.0000 C   0  0
   -5.5831  -19.1358    0.0000 C   0  0
   -5.1711  -19.8506    0.0000 C   0  0
   -4.3641  -19.6796    0.0000 C   0  0
   -4.2792  -17.2045    0.0000 N   0  3
   -4.9936  -17.6172    0.0000 O   0  0
   -4.2794  -16.3795    0.0000 O   0  5
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
  2 18  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  9 10  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  5  6  1  0
 10 11  2  0
 23 24  2  0
 23 25  1  0
  1 23  1  0
M  CHG  2  23   1  25  -1
M  END

><pIC50 value against TTDC00006>
6.61978875828839

><pIC50 value against TTDC00139>
6.95860731484177

$$$$

  CDK    9/16/09,9:50

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.5965   -8.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -9.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882  -10.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -9.5384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278  -10.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068  -10.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116  -11.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374  -11.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568  -10.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495  -10.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918  -12.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701  -13.1007    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5011  -12.8159    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813  -11.9753    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716   -8.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708  -11.9983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543  -11.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572  -10.7545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726  -10.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856  -11.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843  -10.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723  -10.4992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606  -11.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743  -11.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   -9.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -9.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454   -9.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681   -9.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -9.4332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -8.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -8.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 16  1  0  0  0  0 
  8  9  1  0  0  0  0 
 16 17  2  0  0  0  0 
  2  3  2  0  0  0  0 
 17 18  1  0  0  0  0 
  9 10  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 21  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  7 11  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 20  1  0  0  0  0 
  6  7  1  0  0  0  0 
 19 25  1  0  0  0  0 
 11 13  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2  4  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  5  4  1  0  0  0  0 
  7  8  2  0  0  0  0 
  1 15  1  0  0  0  0 
 29 15  1  0  0  0  0 
 15 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 28  2  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
5.30980391997149

><pIC50 value against TTDC00139>
6.35457773065091

$$$$

  SciTegic01161211243D

 24 27  0  0  0  0            999 V2000
    2.5329   -6.3936    0.0000 C   0  0
    2.5317   -7.2211    0.0000 C   0  0
    3.2446   -7.6340    0.0000 C   0  0
    3.2426   -5.9808    0.0000 C   0  0
    3.9608   -6.3895    0.0000 C   0  0
    3.9619   -7.2169    0.0000 C   0  0
    4.6778   -7.6279    0.0000 N   0  0
    5.3931   -7.2126    0.0000 C   0  0
    5.3880   -6.3822    0.0000 N   0  0
    4.6716   -5.9750    0.0000 C   0  0
    6.1093   -7.6222    0.0000 S   0  0
    6.8220   -7.2066    0.0000 C   0  0
    7.5354   -7.6200    0.0000 C   0  0
    8.2476   -7.2051    0.0000 C   0  0
    8.2445   -6.3792    0.0000 C   0  0
    7.5233   -5.9700    0.0000 C   0  0
    6.8140   -6.3871    0.0000 C   0  0
    4.6669   -5.1500    0.0000 N   0  0
    5.3790   -4.7334    0.0000 C   0  0
    6.1357   -5.0664    0.0000 C   0  0
    6.6842   -4.4502    0.0000 C   0  0
    6.2677   -3.7379    0.0000 N   0  0
    5.4617   -3.9142    0.0000 N   0  0
    7.5051   -4.5318    0.0000 C   0  0
  2  3  1  0
 11 12  1  0
  5  6  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  1  2  2  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
 17 12  1  0
  5  4  2  0
 10 18  1  0
  8  9  1  0
 18 19  1  0
 19 20  1  0
  4  1  1  0
  9 10  2  0
 10  5  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
  8 11  1  0
 21 24  1  0
M  END

><pIC50 value against TTDC00006>
7.69897000433602

><pIC50 value against TTDC00139>
6.22914798835786

$$$$

  SciTegic11161115462D

 22 25  0  0  0  0            999 V2000
   -2.7177   -9.6354    0.0000 C   0  0
   -2.7187  -10.4626    0.0000 N   0  0
   -2.0044  -10.8755    0.0000 C   0  0
   -2.0061   -9.2227    0.0000 C   0  0
   -1.2912   -9.6320    0.0000 N   0  0
   -1.2911  -10.4581    0.0000 C   0  0
   -0.5055  -10.7134    0.0000 N   0  0
   -0.0199  -10.0449    0.0000 C   0  0
   -0.5056   -9.3768    0.0000 C   0  0
   -0.2531   -8.5935    0.0000 C   0  0
    0.5315   -8.3384    0.0000 C   0  0
    0.5314   -7.5133    0.0000 N   0  0
   -0.2533   -7.2584    0.0000 N   0  0
   -0.7380   -7.9260    0.0000 C   0  0
   -2.0022  -11.7005    0.0000 N   0  0
   -2.7155  -12.1149    0.0000 C   0  0
   -3.4737  -11.7805    0.0000 S   0  0
   -4.0241  -12.3951    0.0000 C   0  0
   -3.6097  -13.1085    0.0000 C   0  0
   -2.8032  -12.9346    0.0000 C   0  0
   -3.9431  -13.8631    0.0000 C   0  0
   -0.5084   -6.4739    0.0000 C   0  0
  5  6  1  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
 19 21  1  0
  4  1  2  0
 13 22  1  0
M  END

><pIC50 value against TTDC00006>
5.60205999132796

><pIC50 value against TTDC00139>
5.52287874528034

$$$$

  CDK    9/16/09,9:50

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4965    1.5025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    0.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220    0.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068   -0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116   -1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374   -1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568   -0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495    0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -1.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -0.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726   -0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843   -0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -0.1742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606   -0.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    0.8918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    2.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817   -0.6574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  7  8  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 17  1  0  0  0  0 
 16 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
  2  3  2  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 16  1  0  0  0  0 
  5  4  1  0  0  0  0 
 15 21  1  0  0  0  0 
  5  6  2  0  0  0  0 
 21 22  1  0  0  0  0 
  1 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 11  1  0  0  0  0 
 11 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 24  2  0  0  0  0 
  2  4  1  0  0  0  0 
  9 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
7.63827216398241

><pIC50 value against TTDC00139>
7.74472749489669

$$$$

  SciTegic07061118172D

 32 36  0  0  0  0            999 V2000
    0.1446  -13.3565    0.0000 C   0  0
    0.1434  -14.1849    0.0000 N   0  0
    0.8590  -14.5982    0.0000 C   0  0
    1.5763  -14.1844    0.0000 N   0  0
    1.5734  -13.3529    0.0000 C   0  0
    0.8572  -12.9433    0.0000 C   0  0
    2.2840  -12.9385    0.0000 C   0  0
    3.0011  -13.3505    0.0000 C   0  0
    2.9898  -11.6986    0.0000 C   0  0
    2.2796  -12.1160    0.0000 C   0  0
    3.7118  -12.1088    0.0000 C   0  0
    3.7102  -12.9334    0.0000 C   0  0
    4.4939  -13.1898    0.0000 N   0  0
    4.9801  -12.5236    0.0000 N   0  0
    4.4965  -11.8555    0.0000 C   0  0
    4.7533  -11.0706    0.0000 N   0  0
    0.8588  -15.4241    0.0000 N   0  0
   -0.5709  -12.9437    0.0000 N   0  0
   -0.5684  -12.1170    0.0000 C   0  0
   -1.2795  -11.7043    0.0000 C   0  0
   -1.9972  -12.1139    0.0000 C   0  0
   -1.9990  -12.9408    0.0000 C   0  0
   -1.2831  -13.3581    0.0000 C   0  0
   -2.7155  -13.3515    0.0000 N   0  0
   -3.4295  -12.9362    0.0000 C   0  0
   -4.1460  -13.3470    0.0000 C   0  0
   -4.8569  -12.9300    0.0000 C   0  0
   -5.5730  -13.3400    0.0000 C   0  0
   -5.5760  -14.1668    0.0000 C   0  0
   -4.8570  -14.5818    0.0000 C   0  0
   -4.1439  -14.1696    0.0000 C   0  0
   -3.4269  -12.1103    0.0000 O   0  0
 15 11  1  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 18 19  1  0
 11  9  1  0
  4  5  1  0
  9 10  2  0
 10  7  1  0
  5  7  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 11 12  2  0
 22 24  1  0
  2  3  1  0
 24 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
  3  4  2  0
 28 29  2  0
 12 13  1  0
 29 30  1  0
 13 14  1  0
 30 31  2  0
 31 26  1  0
 14 15  2  0
 25 32  2  0
M  END

><pIC50 value against TTDC00006>
5.9

><pIC50 value against TTDC00139>
7.6

$$$$

  CDK    9/16/09,10:6

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.8736  -23.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724  -24.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872  -25.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854  -23.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986  -23.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016  -24.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185  -25.1158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328  -24.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258  -23.8683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083  -23.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017  -22.6378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590  -23.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588  -22.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576  -25.1226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435  -24.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713  -25.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855  -24.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003  -25.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109  -24.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956  -25.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129  -22.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022  -22.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768  -21.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816  -21.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8017  -21.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4895  -24.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3153  -24.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7165  -23.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2914  -23.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0877  -25.3221    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078  -26.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266  -25.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399  -24.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031  -27.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 11 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 21  2  0  0  0  0 
  1 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 27 29  2  0  0  0  0 
  2 14  1  0  0  0  0 
 28 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  2  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 16 17  1  0  0  0  0 
 32 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 20 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19 38  1  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 37 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.65757731917779

><pIC50 value against TTDC00139>
8.69897000433602

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   17.5995    0.5104    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3189    0.9238    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3158    1.7548    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5976    2.1637    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8866    0.9232    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8891    1.7533    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1726    2.1685    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4532    1.7549    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4549    0.9218    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1719    0.5103    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5945    2.9887    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3074    3.4038    0.0000 N   0  0  0  0  0  0           0  0  0
   16.8785    3.3984    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7413    0.5078    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7432   -0.3172    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7462   -1.9660    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4620   -1.5475    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4570   -0.7247    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0302   -1.5543    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0264   -0.7330    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3145   -0.3275    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6059   -0.7421    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6136   -1.5663    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3261   -1.9682    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8883   -0.3349    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9032   -1.9857    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1909   -1.5802    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1804   -0.7527    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  9 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
 15 20  2  0     0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 11 13  2  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDC00006>
5.08092190762393

><pIC50 value against TTDC00139>
6.16749108729376

$$$$

  SciTegic07111214002D

 33 36  0  0  0  0            999 V2000
    9.8652  -20.1416    0.0000 C   0  0
    9.8641  -20.9690    0.0000 N   0  0
   10.5789  -21.3819    0.0000 C   0  0
   10.5771  -19.7289    0.0000 C   0  0
   11.2925  -20.1380    0.0000 N   0  0
   11.2927  -20.9690    0.0000 C   0  0
   12.0832  -21.2256    0.0000 N   0  0
   12.5715  -20.5531    0.0000 C   0  0
   12.0827  -19.8812    0.0000 C   0  0
    9.1507  -19.7293    0.0000 C   0  0
   10.5791  -22.2069    0.0000 N   0  0
    9.9100  -22.6887    0.0000 C   0  0
   12.5641  -19.2125    0.0000 C   0  0
   13.3845  -19.2130    0.0000 C   0  0
   13.6360  -18.4273    0.0000 N   0  0
   12.9664  -17.9452    0.0000 N   0  0
   12.3012  -18.4331    0.0000 C   0  0
    9.1226  -22.4307    0.0000 C   0  0
    8.6350  -23.0962    0.0000 C   0  0
    9.1172  -23.7656    0.0000 N   0  0
    9.9029  -23.5138    0.0000 S   0  0
    7.8100  -23.0929    0.0000 C   0  0
    7.3946  -23.8057    0.0000 N   0  0
    6.5704  -23.7972    0.0000 C   0  0
    6.1551  -24.5059    0.0000 C   0  0
    6.5612  -25.2244    0.0000 C   0  0
    7.3872  -25.2297    0.0000 C   0  0
    7.8070  -24.5165    0.0000 C   0  0
    6.1432  -25.9357    0.0000 C   0  0
    5.3182  -25.9292    0.0000 F   0  0
    6.5501  -26.6533    0.0000 F   0  0
    5.7250  -26.6458    0.0000 F   0  0
   14.1938  -20.7813    0.0000 Cl  0  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
 19 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  3 11  1  0
 11 12  1  0
  2  3  2  0
  9 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  1  0
 26 29  1  0
  3  6  1  0
 29 30  1  0
  1  2  1  0
 29 31  1  0
  5  4  1  0
 29 32  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

          02060813462D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    3.6982   -4.4795    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9828   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9919   -5.7249    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7082   -6.1295    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4144   -4.8882    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4194   -5.7132    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6883   -5.2908    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1962   -4.6266    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4487   -3.8391    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5133   -5.2858    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0013   -5.9499    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9906   -4.6149    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7781   -4.8633    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3883   -4.3076    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2111   -3.4994    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4237   -3.2510    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8134   -3.8067    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7529   -6.7374    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1758   -4.5560    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2065   -5.9605    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7837   -5.6883    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2528   -3.6619    0.0000 O   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
  1  2  2  0     0  0
  5  1  1  0     0  0
 12 10  1  0     0  0
  2  3  1  0     0  0
 12 13  2  0     0  0
  3  4  2  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  5  1  0     0  0
 11 18  2  0     0  0
  4  6  1  0     0  0
 14 19  1  0     0  0
  8  9  2  0     0  0
  5  6  2  0     0  0
  7 10  2  0     0  0
 11 21  1  0     0  0
 21 13  1  0     0  0
  6 20  1  0     0  0
 20  7  1  0     0  0
  9 22  1  0     0  0
M  END

><pIC50 value against TTDC00006>
5.69897000433602

><pIC50 value against TTDC00139>
5.15490195998574

$$$$

  SciTegic01161211252D

 25 28  0  0  0  0            999 V2000
   -5.0223  -12.7885    0.0000 C   0  0
   -4.4672  -13.3957    0.0000 C   0  0
   -3.7142  -13.0553    0.0000 C   0  0
   -3.8064  -12.2337    0.0000 N   0  0
   -4.6165  -12.0689    0.0000 N   0  0
   -3.1952  -11.6744    0.0000 C   0  0
   -4.4551  -14.2183    0.0000 C   0  0
   -5.1627  -14.6443    0.0000 C   0  0
   -5.1501  -15.4702    0.0000 C   0  0
   -4.4308  -15.8711    0.0000 N   0  0
   -3.7346  -14.6198    0.0000 C   0  0
   -3.7222  -15.4401    0.0000 C   0  0
   -2.9380  -15.6807    0.0000 N   0  0
   -2.4641  -15.0089    0.0000 C   0  0
   -2.9579  -14.3559    0.0000 C   0  0
   -1.6392  -14.9951    0.0000 C   0  0
   -1.2177  -15.7070    0.0000 C   0  0
   -0.3919  -15.6949    0.0000 C   0  0
    0.0137  -14.9717    0.0000 C   0  0
   -0.4170  -14.2633    0.0000 C   0  0
   -1.2415  -14.2789    0.0000 C   0  0
    0.8402  -14.9582    0.0000 C   0  0
    1.2398  -14.2350    0.0000 N   0  0
    2.0664  -14.2214    0.0000 C   0  0
    0.8168  -13.5295    0.0000 C   0  0
  1  2  1  0
  4  6  1  0
  2  3  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
  3  4  1  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
 10 12  1  0
 20 21  2  0
 21 16  1  0
 14 16  1  0
 11  7  1  0
 19 22  1  0
  2  7  1  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
  5  1  2  0
 23 25  1  0
M  END

><pIC50 value against TTDC00006>
7.11918640771921

><pIC50 value against TTDC00139>
8.22914798835786

$$$$

          11280715502D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    8.1036   -5.2913    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3502   -4.9543    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7681   -4.8073    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1883   -6.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9022   -5.1856    0.0000 S   0  0  0  0  0  0           0  0  0
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    5.9022   -6.5189    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6857   -6.2621    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6857   -5.4383    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5901   -5.8502    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3543   -7.9948    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1782   -7.9948    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5901   -7.2799    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1782   -6.5651    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3543   -6.5651    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9424   -5.8502    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1185   -5.8502    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7066   -6.5650    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1185   -7.2799    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9424   -7.2799    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7066   -5.1395    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8828   -5.1395    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8828   -6.5650    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4708   -7.2799    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3530   -7.2799    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7649   -7.9948    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5888   -7.9948    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0687   -7.3261    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.8564   -7.5829    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.8162   -6.5425    0.0000 C   0  0  0  0  0  0           0  0  0
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 30 31  1  0     0  0
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 32 33  1  0     0  0
 28 32  1  1     0  0
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 34 35  2  0     0  0
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 38 39  2  0     0  0
 34 39  1  0     0  0
 36 40  1  0     0  0
 35 41  1  0     0  0
  4 34  1  0     0  0
M  END

><pIC50 value against TTDC00006>
8.69897000433602

><pIC50 value against TTDC00139>
8.69897000433602

$$$$

  SciTegic01161211243D

 26 29  0  0  0  0            999 V2000
   -5.1622    0.4125    0.0000 C   0  0
   -5.1636   -0.4150    0.0000 C   0  0
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   -1.5859   -0.8161    0.0000 S   0  0
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   -2.2571   -2.8943    0.0000 C   0  0
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   -0.8259   -2.8545    0.0000 C   0  0
   -0.8498   -2.0321    0.0000 C   0  0
   -3.0283    1.6561    0.0000 N   0  0
   -2.3162    2.0727    0.0000 C   0  0
   -1.5596    1.7397    0.0000 C   0  0
   -1.0111    2.3559    0.0000 C   0  0
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   -2.2335    2.8919    0.0000 N   0  0
   -0.1901    2.2743    0.0000 C   0  0
   -0.1481   -1.5984    0.0000 O   0  0
    0.5784   -1.9893    0.0000 C   0  0
  5  6  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  1  2  2  0
 15 16  1  0
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 16 17  2  0
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 23 19  2  0
  8 11  1  0
 21 24  1  0
  2  3  1  0
 17 25  1  0
 11 12  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00006>
7.61978875828839

><pIC50 value against TTDC00139>
6.00217691925427

$$$$

  SciTegic01161211252D

 44 49  0  0  0  0            999 V2000
    1.3551  -19.4380    0.0000 C   0  0
    1.3590  -18.6163    0.0000 C   0  0
    2.0742  -18.2040    0.0000 C   0  0
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   -2.0154  -19.6655    0.0000 C   0  0
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   -4.5647  -20.9478    0.0000 C   0  0
   -4.9376  -20.2126    0.0000 N   0  0
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   -3.6612  -19.5687    0.0000 C   0  0
   -5.7606  -20.1642    0.0000 C   0  0
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    1.1882  -15.4400    0.0000 C   0  0
    1.5289  -14.6866    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
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  1  7  1  0
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 10 11  2  0
 10 12  1  0
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 13 14  1  0
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 33 34  1  0
 30 33  1  0
 24 27  1  0
 43 44  1  0
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  3 25  1  0
M  END

><pIC50 value against TTDC00006>
6.69250396208679

><pIC50 value against TTDC00139>
8.30102999566398

$$$$

  SciTegic01161211252D

 14 16  0  0  0  0            999 V2000
   -4.8088   -5.3105    0.0000 C   0  0
   -4.1377   -5.7922    0.0000 C   0  0
   -3.4693   -5.3068    0.0000 C   0  0
   -3.7258   -4.5208    0.0000 N   0  0
   -4.5526   -4.5232    0.0000 N   0  0
   -4.1138   -6.6149    0.0000 C   0  0
   -4.8194   -7.0512    0.0000 C   0  0
   -4.7951   -7.8770    0.0000 C   0  0
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   -3.3875   -7.0061    0.0000 C   0  0
   -3.3633   -7.8263    0.0000 C   0  0
   -2.5756   -8.0556    0.0000 N   0  0
   -2.1112   -7.3770    0.0000 C   0  0
   -2.6146   -6.7269    0.0000 C   0  0
  2  3  2  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
  9 11  1  0
 10  6  1  0
  2  6  1  0
 10 11  2  0
  4  5  1  0
  5  1  2  0
  1  2  1  0
  6  7  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
M  END

><pIC50 value against TTDC00006>
6.2335871528876

><pIC50 value against TTDC00139>
6.10679324694015

$$$$

  SciTegic01161211272D

 37 41  0  0  0  0            999 V2000
   13.9361  -16.3708    0.0000 C   0  0
   13.9349  -17.1982    0.0000 C   0  0
   14.6497  -17.6110    0.0000 C   0  0
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   16.1536  -16.1102    0.0000 C   0  0
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   22.3728  -12.6125    0.0000 C   0  0
   21.5453  -12.5996    0.0000 C   0  0
   23.6010  -13.3456    0.0000 C   0  0
  7  8  1  0
  2 18  1  0
 18 19  1  0
  8  9  2  0
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 34 37  1  0
M  END

><pIC50 value against TTDC00006>
6.85387196432176

><pIC50 value against TTDC00139>
7.20760831050175

$$$$

  Mrv0541 04051115152D          

 33 37  0  0  0  0            999 V2000
   -2.1322   -4.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   -3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -4.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    3.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033   -4.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2024    3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8691   -0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401    2.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    0.8711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873    2.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    1.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401   -0.3664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    3.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    2.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033   -1.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  4  5  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 15  9  2  0  0  0  0
 14  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 12 28  2  0  0  0  0
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 14 25  2  0  0  0  0
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 16 27  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 26  2  0  0  0  0
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 18 32  1  0  0  0  0
 22 18  1  6  0  0  0
 18 33  2  0  0  0  0
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 21 29  1  0  0  0  0
 23 29  1  0  0  0  0
 23 24  1  6  0  0  0
 27 28  1  0  0  0  0
M  END

><pIC50 value against TTDC00006>
5.9

><pIC50 value against TTDC00139>
6

$$$$

  SciTegic01161211243D

 29 31  0  0  0  0            999 V2000
    2.3796  -20.2036    0.0000 C   0  0
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    4.5281  -21.4361    0.0000 S   0  0
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 10 11  2  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
 12 13  1  0
 25 27  1  0
 13  9  2  0
 25 28  1  0
  1  2  2  0
 22 29  1  0
M  END

><pIC50 value against TTDC00006>
8

><pIC50 value against TTDC00139>
6.93930215964639

$$$$

  CDK    9/16/09,9:48

 16 19  0  0  0  0  0  0  0  0999 V2000
    3.3877  -18.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332  -19.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366  -19.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417  -18.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515  -18.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005  -19.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271  -17.8160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936  -18.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8350  -19.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5001  -19.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9186  -18.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1704  -19.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917  -19.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2476  -18.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5844  -17.8327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748  -19.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0 
  8  9  2  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11  8  1  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 
  3  6  2  0  0  0  0 
  6  9  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 11  2  0  0  0  0 
  8  7  1  0  0  0  0 
 13 16  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.06048074738138

><pIC50 value against TTDC00139>
6.05551732784983

$$$$

  SciTegic12131016252D

 39 44  0  0  0  0            999 V2000
    4.7281   -5.8931    0.0000 C   0  0
    4.7269   -6.7212    0.0000 N   0  0
    5.4424   -7.1345    0.0000 C   0  0
    6.1596   -6.7208    0.0000 C   0  0
    6.1567   -5.8894    0.0000 C   0  0
    5.4406   -5.4799    0.0000 N   0  0
    4.0128   -5.4803    0.0000 N   0  0
    3.2977   -5.8934    0.0000 C   0  0
    5.4441   -7.9581    0.0000 C   0  0
    4.7272   -8.3702    0.0000 C   0  0
    4.7267   -9.1953    0.0000 C   0  0
    5.4423   -9.6092    0.0000 C   0  0
    6.1599   -9.1920    0.0000 N   0  0
    6.1569   -8.3683    0.0000 C   0  0
    6.8711   -7.9536    0.0000 O   0  0
    7.5872   -8.3648    0.0000 C   0  0
    7.5856   -9.1891    0.0000 C   0  0
    8.3010   -9.6001    0.0000 C   0  0
    9.0161   -9.1853    0.0000 C   0  0
    9.0114   -8.3553    0.0000 C   0  0
    8.2955   -7.9480    0.0000 C   0  0
    9.7329   -9.5955    0.0000 N   0  0
    9.7360  -10.4213    0.0000 C   0  0
    9.0218  -10.8320    0.0000 N   0  0
    9.0246  -11.6570    0.0000 N   0  0
    9.7419  -12.0680    0.0000 C   0  0
   10.4515  -10.8243    0.0000 C   0  0
   10.4574  -11.6468    0.0000 C   0  0
   11.1715  -12.0511    0.0000 C   0  0
   11.8801  -11.6341    0.0000 C   0  0
   11.8702  -10.8085    0.0000 C   0  0
   11.1557  -10.4079    0.0000 C   0  0
    9.7481  -12.8914    0.0000 C   0  0
    9.0337  -13.3079    0.0000 C   0  0
    9.0382  -14.1329    0.0000 C   0  0
    9.7563  -14.5424    0.0000 C   0  0
   10.4714  -14.1209    0.0000 C   0  0
   10.4634  -13.2972    0.0000 C   0  0
    9.7623  -15.3682    0.0000 F   0  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
 22 23  1  0
 11 12  2  0
 23 24  2  0
  6  1  1  0
 24 25  1  0
 12 13  1  0
 25 26  2  0
 26 28  1  0
 27 23  1  0
  1  2  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
 14 15  1  0
 31 32  1  0
 32 27  2  0
  3  4  2  0
 15 16  1  0
 33 34  2  0
  7  8  1  0
 34 35  1  0
 16 17  2  0
 35 36  2  0
 36 37  1  0
 17 18  1  0
 37 38  2  0
 38 33  1  0
 26 33  1  0
  4  5  1  0
 36 39  1  0
M  END

><pIC50 value against TTDC00006>
7.38721614328026

><pIC50 value against TTDC00139>
7.82390874094432

$$$$

          02060813462D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    1.9110    1.3044    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1970    0.8872    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2045    0.0570    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9219   -0.3480    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6278    0.8956    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6271    0.0659    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4161   -0.1913    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9045    0.4796    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4184    1.1516    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6555    1.9459    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4618    2.1379    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7293    0.4835    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2200   -0.1845    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0030    0.0734    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2136    1.1493    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9971    0.8972    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6053    1.4491    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4310    2.2533    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6433    2.5027    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0385    1.9491    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9807   -0.9779    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6988    2.9321    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
  1  2  2  0     0  0
  8 12  2  0     0  0
 12 13  1  0     0  0
  5  1  1  0     0  0
  2  3  1  0     0  0
 13 14  1  0     0  0
 14 16  1  0     0  0
 15 12  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  6  1  0     0  0
 13 21  2  0     0  0
  9 10  2  0     0  0
 11 22  1  0     0  0
M  END

><pIC50 value against TTDC00006>
5.36653154442041

><pIC50 value against TTDC00139>
5.52287874528034

$$$$

  SciTegic01161211252D

 33 37  0  0  0  0            999 V2000
   17.0244  -26.5325    0.0000 C   0  0
   17.0033  -27.3600    0.0000 C   0  0
   17.7077  -27.7876    0.0000 C   0  0
   18.4337  -27.3937    0.0000 C   0  0
   18.4504  -26.5626    0.0000 C   0  0
   17.7452  -26.1392    0.0000 C   0  0
   19.1724  -26.1635    0.0000 C   0  0
   19.8450  -26.6468    0.0000 C   0  0
   20.5116  -26.1607    0.0000 C   0  0
   20.2553  -25.3764    0.0000 N   0  0
   19.4303  -25.3780    0.0000 N   0  0
   20.7390  -24.7082    0.0000 C   0  0
   21.5597  -24.7929    0.0000 C   0  0
   19.8481  -27.4718    0.0000 C   0  0
   19.1346  -27.8834    0.0000 C   0  0
   19.1374  -28.7077    0.0000 C   0  0
   19.8541  -29.1183    0.0000 N   0  0
   20.5630  -27.8756    0.0000 C   0  0
   20.5717  -28.6951    0.0000 C   0  0
   21.3538  -28.9401    0.0000 N   0  0
   21.8284  -28.2720    0.0000 C   0  0
   21.3398  -27.6142    0.0000 C   0  0
   16.2791  -27.7553    0.0000 N   0  0
   16.2595  -28.5802    0.0000 C   0  0
   15.5354  -28.9756    0.0000 N   0  0
   16.9640  -29.0096    0.0000 O   0  0
   14.8309  -28.5462    0.0000 C   0  0
   14.8518  -27.7206    0.0000 C   0  0
   13.4248  -27.6833    0.0000 C   0  0
   13.4032  -28.5090    0.0000 C   0  0
   14.1513  -27.2914    0.0000 C   0  0
   14.1081  -28.9428    0.0000 C   0  0
   21.8967  -25.5460    0.0000 O   0  0
 15 16  1  0
  3  4  2  0
 16 17  2  0
 17 19  1  0
 18 14  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  2  0
  9 10  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 10 11  1  0
  2 23  1  0
 11  7  2  0
 23 24  1  0
  5  6  2  0
 24 25  1  0
 10 12  1  0
 24 26  2  0
  6  1  1  0
 25 27  1  0
 27 28  2  0
 12 13  1  0
 29 30  1  0
  1  2  2  0
  8 14  1  0
  5  7  1  0
 14 15  2  0
 27 32  1  0
 28 31  1  0
 31 29  2  0
 30 32  2  0
  7  8  1  0
 13 33  1  0
M  END

><pIC50 value against TTDC00006>
6.10127481841051

><pIC50 value against TTDC00139>
8.52287874528034

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
   12.7069   -4.5958    0.0000 C   0  0
   12.7057   -5.4232    0.0000 C   0  0
   13.4206   -5.8360    0.0000 C   0  0
   13.4188   -4.1830    0.0000 C   0  0
   14.1341   -4.5922    0.0000 C   0  0
   14.1344   -5.4232    0.0000 C   0  0
   14.9249   -5.6798    0.0000 N   0  0
   15.4132   -5.0073    0.0000 N   0  0
   14.9244   -4.3352    0.0000 C   0  0
   15.3440   -3.6259    0.0000 C   0  0
   16.1690   -3.6347    0.0000 C   0  0
   16.5891   -2.9246    0.0000 C   0  0
   17.4113   -2.9377    0.0000 C   0  0
   17.8313   -2.2285    0.0000 C   0  0
   17.4263   -1.5087    0.0000 C   0  0
   16.5971   -1.5025    0.0000 C   0  0
   16.1808   -2.2124    0.0000 C   0  0
   11.9923   -4.1835    0.0000 N   0  0
   11.2780   -4.5961    0.0000 S   0  0
   10.5634   -4.1838    0.0000 C   0  0
    9.8490   -4.5965    0.0000 C   0  0
    9.1350   -4.1824    0.0000 C   0  0
    8.4211   -4.5944    0.0000 C   0  0
    8.4208   -5.4202    0.0000 C   0  0
    9.1404   -5.8324    0.0000 C   0  0
    9.8514   -5.4180    0.0000 C   0  0
   10.8583   -5.3083    0.0000 O   0  0
   11.6833   -5.3083    0.0000 O   0  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
  1 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  2  3  1  0
 19 27  2  0
 12 13  2  0
 19 28  2  0
M  END

><pIC50 value against TTDC00006>
7.45593195564972

><pIC50 value against TTDC00139>
7.50863830616573

$$$$
