
  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
    2.7643   -9.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -8.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -7.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277   -7.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400   -7.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7520   -7.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638   -7.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4599   -6.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   11.7067   -5.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2851   -4.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4619   -4.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.6206  -10.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -0.8054  -11.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914  -11.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275  -11.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 
  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 
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDR00538>
7.33724216831843

$$$$

  SciTegic01161211232D

 33 35  0  0  0  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    1.2995    2.9981    0.0000 N   0  0
    2.6003    3.7467    0.0000 C   0  0
    3.8969    2.9922    0.0000 C   0  0
    5.1985    3.7378    0.0000 C   0  0
    5.2037    5.2377    0.0000 C   0  0
    6.2450    5.8341    0.0000 Br  0  0
    3.9072    5.9922    0.0000 C   0  0
    2.6056    5.2467    0.0000 C   0  0
    1.5685    5.8503    0.0000 F   0  0
    2.5929    0.7486    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -3.9067   -3.0027    0.0000 C   0  0
   -5.2049   -3.7560    0.0000 C   0  0
   -5.2025   -5.2568    0.0000 C   0  0
   -6.5006   -6.0101    0.0000 N   0  0
   -6.5005   -7.5101    0.0000 C   0  0
   -7.7994   -8.2603    0.0000 C   0  0
   -9.0986   -7.5105    0.0000 N   0  0
  -10.1377   -8.1107    0.0000 C   0  0
   -9.0988   -6.0105    0.0000 C   0  0
   -7.7999   -5.2603    0.0000 C   0  0
    9.0059   -1.1297    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 26  1  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDR00538>
7.04575749056067

$$$$

  Mrv0541 04051115152D          

 23 26  0  0  0  0            999 V2000
   -2.3769   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -2.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209   -1.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -1.0503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -0.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953    0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363    0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    1.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    1.4202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 13  5  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 23 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  2  0  0  0  0
 16 21  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.50863830616573

><pIC50 value against TTDR00538>
6.21467016498923

$$$$

  SciTegic10121214042D

 31 34  0  0  0  0            999 V2000
    3.0422  -19.4792    0.0000 C   0  0
    3.7526  -19.0609    0.0000 C   0  0
    3.0422  -20.3042    0.0000 C   0  0
    3.7469  -18.2359    0.0000 N   0  0
    2.3261  -19.0667    0.0000 C   0  0
    4.4687  -19.4620    0.0000 N   0  0
    2.3261  -20.7167    0.0000 C   0  0
    1.6156  -20.3042    0.0000 C   0  0
    4.4573  -17.8120    0.0000 C   0  0
    1.6156  -19.4792    0.0000 C   0  0
    4.4401  -16.9870    0.0000 C   0  0
    3.7526  -20.7167    0.0000 N   0  0
   -0.5328  -23.1859    0.0000 N   0  0
    5.1448  -16.5745    0.0000 C   0  0
    4.4745  -20.2984    0.0000 C   0  0
    0.8995  -20.7167    0.0000 O   0  0
    5.1734  -18.2245    0.0000 C   0  0
    0.1891  -22.7734    0.0000 C   0  0
    5.8667  -16.9812    0.0000 C   0  0
    0.1776  -21.9542    0.0000 C   0  0  2  0  0  0
    0.8995  -21.5417    0.0000 C   0  0
    3.7183  -16.5917    0.0000 F   0  0
    5.8781  -17.8062    0.0000 C   0  0
    0.8995  -19.0667    0.0000 O   0  0
    6.5886  -16.5573    0.0000 Br  0  0
   -1.2489  -22.7620    0.0000 C   0  0
   -0.5442  -24.0109    0.0000 C   0  0
   -1.2489  -21.9370    0.0000 C   0  0
   -0.5270  -21.5359    0.0000 C   0  0
    0.1891  -19.4792    0.0000 C   0  0
    0.4624  -21.1799    0.0000 H   0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  1  2  0
  6  2  2  0
  7  3  2  0
  8 10  2  0
  9  4  1  0
 10  5  1  0
 11  9  1  0
 12  3  1  0
 13 18  1  0
 14 11  2  0
 15 12  2  0
 16  8  1  0
 17  9  2  0
 18 20  1  0
 19 23  2  0
 20 21  1  1
 21 16  1  0
 22 11  1  0
 23 17  1  0
 24 10  1  0
 25 19  1  0
 26 28  1  0
 27 13  1  0
 28 29  1  0
 29 20  1  0
 30 24  1  0
  8  7  1  0
 15  6  1  0
 14 19  1  0
 13 26  1  0
 20 31  1  6
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDR00538>
6.82390874094432

$$$$

  SciTegic01161211233D

 39 43  0  0  0  0            999 V2000
   18.4372   -0.9277    0.0000 N   0  0
   19.1537   -0.5144    0.0000 C   0  0
   19.1508    0.3162    0.0000 C   0  0
   18.4354    0.7253    0.0000 C   0  0
   17.7224   -0.5148    0.0000 C   0  0
   17.7247    0.3107    0.0000 C   0  0
   17.0120    0.7237    0.0000 C   0  0
   16.2966    0.3123    0.0000 C   0  0
   16.2983   -0.5165    0.0000 C   0  0
   17.0115   -0.9257    0.0000 C   0  0
   19.8615    0.7326    0.0000 C   0  0
   20.5744    1.1477    0.0000 N   0  0
   18.4319    1.5503    0.0000 N   0  0
   19.1446    1.9659    0.0000 C   0  0
   19.8603    1.5550    0.0000 C   0  0
   20.5725    1.9698    0.0000 C   0  0
   20.5694    2.7957    0.0000 C   0  0
   19.8482    3.2049    0.0000 C   0  0
   19.1389    2.7877    0.0000 C   0  0
   21.2816    3.2122    0.0000 S   0  0
   21.9983    2.8037    0.0000 C   0  0
   22.0848    1.9861    0.0000 N   0  0
   22.8927    1.8191    0.0000 C   0  0
   23.3012    2.5359    0.0000 C   0  0
   22.7457    3.1458    0.0000 N   0  0
   22.9107    3.9541    0.0000 C   0  0
   19.8417    4.0367    0.0000 Cl  0  0
   15.5848   -0.9307    0.0000 C   0  0
   14.8693   -0.5199    0.0000 C   0  0
   14.1558   -0.9340    0.0000 C   0  0
   13.4404   -0.5232    0.0000 C   0  0
   12.7269   -0.9374    0.0000 N   0  0
   12.0165   -0.5249    0.0000 C   0  0
   11.3052   -0.9356    0.0000 C   0  0
   11.3029   -1.7609    0.0000 N   0  0
   12.0182   -2.1739    0.0000 C   0  0
   12.7358   -1.7616    0.0000 C   0  0
   10.5878   -2.1724    0.0000 C   0  0
    9.8739   -1.7589    0.0000 C   0  0
 18 19  2  0
 19 14  1  0
  4  6  1  0
 17 20  1  0
  9 10  1  0
 20 21  1  0
 21 22  2  0
 10  5  2  0
  1  2  2  0
  5  1  1  0
 11 12  3  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  3 11  1  0
 25 26  1  0
  5  6  1  0
 18 27  1  0
  4 13  1  0
  9 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  2  0
 30 31  1  0
 14 15  2  0
 31 32  1  0
 32 33  1  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
  3  4  2  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 17 18  1  0
 35 38  1  0
  8  9  2  0
 38 39  1  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDR00538>
8

$$$$

  SciTegic04301217482D

 32 36  0  0  0  0            999 V2000
   -4.4302   -1.3540    0.0000 C   0  0
   -4.4314   -2.1813    0.0000 C   0  0
   -3.7165   -2.5941    0.0000 C   0  0
   -3.0002   -2.1808    0.0000 C   0  0
   -3.0031   -1.3504    0.0000 C   0  0
   -3.7183   -0.9413    0.0000 C   0  0
   -3.7208   -0.1164    0.0000 N   0  0
   -3.0011    1.1249    0.0000 N   0  0
   -3.0023    0.2977    0.0000 C   0  0
   -2.2876   -0.1152    0.0000 N   0  0
   -2.2894    1.5376    0.0000 C   0  0
   -1.5740    1.1286    0.0000 C   0  0
   -1.5752    0.2956    0.0000 C   0  0
   -0.8584   -0.1197    0.0000 N   0  0
   -0.1358    0.2935    0.0000 C   0  0
   -0.1346    1.1265    0.0000 N   0  0
   -0.8560    1.5463    0.0000 C   0  0
    0.5790    1.5346    0.0000 C   0  0
    1.2928    1.1187    0.0000 C   0  0
    2.0077    1.5286    0.0000 C   0  0
    2.0101    2.3545    0.0000 C   0  0
    1.2917    2.7685    0.0000 C   0  0
    0.5797    2.3562    0.0000 C   0  0
    2.7250    2.7661    0.0000 O   0  0
    3.4390    2.3529    0.0000 C   0  0
    0.5774   -0.1210    0.0000 O   0  0
   -0.8573   -0.9461    0.0000 C   0  0  2  0  0  0
   -1.5261   -1.4292    0.0000 C   0  0
   -1.2734   -2.2144    0.0000 C   0  0
   -0.4484   -2.2167    0.0000 C   0  0  2  0  0  0
   -0.1914   -1.4329    0.0000 C   0  0
    0.0347   -2.8854    0.0000 O   0  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  8  9  2  0
  4  5  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
 10 13  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 12 11  2  0
 22 23  2  0
 23 18  1  0
 16 18  1  0
 11  8  1  0
 21 24  1  0
  9  7  1  0
 24 25  1  0
 12 13  1  0
 15 26  2  0
 27 28  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 27 14  1  1
 30 32  1  6
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDR00538>
6.62160209905186

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    0.9736  -11.5833    0.0000 N   0  0
    0.9724  -12.4107    0.0000 C   0  0
    1.6872  -12.8235    0.0000 N   0  0
    1.6854  -11.1705    0.0000 C   0  0
    2.4008  -11.5797    0.0000 C   0  0
    2.4011  -12.4107    0.0000 C   0  0
    3.1915  -12.6673    0.0000 N   0  0
    3.6799  -11.9948    0.0000 N   0  0
    3.1911  -11.3227    0.0000 C   0  0
    3.6012  -10.6095    0.0000 C   0  0
    4.4274  -10.6092    0.0000 C   0  0
    4.8384   -9.8948    0.0000 C   0  0
    4.4244   -9.1802    0.0000 C   0  0
    3.5952   -9.1844    0.0000 C   0  0
    3.1879   -9.8994    0.0000 C   0  0
    1.6830  -10.3455    0.0000 N   0  0
    4.8346   -8.4643    0.0000 F   0  0
    5.6634   -9.8936    0.0000 O   0  0
    3.4467  -13.4519    0.0000 C   0  0
    2.8948  -14.0651    0.0000 C   0  0
    4.2537  -13.6232    0.0000 C   0  0
  5  6  1  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00008>
7.16749108729376

><pIC50 value against TTDR00538>
5.85387196432176

$$$$

  SciTegic07111214002D

 36 38  0  0  0  0            999 V2000
   24.9159   -3.4274    0.0000 C   0  0
   24.0873   -3.4453    0.0000 C   0  0
   25.3092   -2.7027    0.0000 N   0  0
   23.6893   -5.5076    0.0000 N   0  0
   24.1767   -4.8362    0.0000 C   0  0
   23.6898   -4.1699    0.0000 C   0  0
   22.9045   -4.4213    0.0000 C   0  0
   22.1918   -4.0106    0.0000 C   0  0
   21.4791   -4.4213    0.0000 C   0  0
   21.4791   -5.2469    0.0000 C   0  0
   22.1919   -5.6617    0.0000 C   0  0
   22.9045   -5.2469    0.0000 C   0  0
   20.7622   -4.0106    0.0000 O   0  0
   20.0453   -4.4213    0.0000 C   0  0
   19.3284   -4.0106    0.0000 C   0  0
   18.6157   -4.4213    0.0000 C   0  0
   17.8988   -4.0106    0.0000 C   0  0
   17.1902   -4.4213    0.0000 C   0  0
   17.1902   -5.2469    0.0000 C   0  0
   17.8988   -5.6617    0.0000 C   0  0
   18.6157   -5.2469    0.0000 C   0  0
   16.4734   -5.6617    0.0000 O   0  0
   23.6879   -6.3335    0.0000 C   0  0
   22.9763   -6.7438    0.0000 C   0  0
   22.2611   -6.3327    0.0000 C   0  0
   21.5453   -6.7430    0.0000 C   0  0
   20.8301   -6.3319    0.0000 C   0  0
   20.1144   -6.7422    0.0000 C   0  0
   19.4012   -6.3280    0.0000 C   0  0
   18.6860   -6.7376    0.0000 C   0  0
   18.6851   -7.5641    0.0000 C   0  0
   19.4053   -7.9792    0.0000 C   0  0
   20.1177   -7.5630    0.0000 C   0  0
   17.9732   -7.9803    0.0000 S   0  0
   17.9738   -8.8058    0.0000 C   0  0
   26.0435   -5.5448    0.0000 Cl  0  0
 14 15  1  0
 15 16  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
 13 14  1  0
 19 22  1  0
  9 13  1  0
  2  6  1  0
  4 23  1  0
 23 24  1  0
 24 25  1  0
  1  2  1  0
 25 26  1  0
  1  3  1  0
 26 27  1  0
  4  5  1  0
 27 28  1  0
  5  6  2  0
 28 29  2  0
  6  7  1  0
 29 30  1  0
  7  8  1  0
 30 31  2  0
  8  9  2  0
 31 32  1  0
  9 10  1  0
 32 33  2  0
 33 28  1  0
 10 11  2  0
 11 12  1  0
 34 35  1  0
 31 34  1  0
  4 12  1  0
  7 12  2  0
M  END

><pIC50 value against TTDS00008>
5.91364016932525

><pIC50 value against TTDR00538>
5.71669877129645

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    6.3631  -14.3890    0.0000 N   0  0
    6.3619  -15.2171    0.0000 C   0  0
    7.0775  -15.6304    0.0000 N   0  0
    7.0756  -13.9758    0.0000 C   0  0
    7.7917  -14.3853    0.0000 C   0  0
    7.7920  -15.2172    0.0000 C   0  0
    8.5852  -15.4719    0.0000 N   0  0
    9.0720  -14.8009    0.0000 N   0  0
    8.5828  -14.1281    0.0000 C   0  0
    8.9934  -13.4143    0.0000 C   0  0
    9.8203  -13.4140    0.0000 C   0  0
    8.9873  -11.9878    0.0000 C   0  0
    8.5796  -12.7035    0.0000 C   0  0
    7.0732  -13.1500    0.0000 N   0  0
    9.0071  -16.1818    0.0000 C   0  0
    8.6031  -16.9021    0.0000 C   0  0
    9.8328  -16.1714    0.0000 C   0  0
    9.8176  -11.9845    0.0000 C   0  0
   10.2283  -12.6999    0.0000 C   0  0
   11.0356  -12.5303    0.0000 N   0  0
   11.1238  -11.7100    0.0000 C   0  0
   10.3710  -11.3728    0.0000 C   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
M  END

><pIC50 value against TTDS00008>
6.32790214206428

><pIC50 value against TTDR00538>
6.65757731917779

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.8375  -16.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542  -16.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375  -17.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500  -15.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167  -16.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750  -16.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167  -17.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -17.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667  -15.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -16.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542  -17.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542  -14.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792  -17.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792  -17.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167  -19.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3667  -14.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875  -15.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292  -14.6500    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8917  -14.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792  -18.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792  -16.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9000  -15.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542  -18.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7250  -18.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292  -19.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167  -14.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625  -16.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542  -19.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417  -18.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8 10  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 11  2  0     0  0
 14  8  1  0     0  0
 15 24  1  0     0  0
 16 12  2  0     0  0
 17  9  2  0     0  0
 18 12  1  0     0  0
 19 22  2  0     0  0
 20 14  1  0     0  0
 21 10  1  0     0  0
 22 17  1  0     0  0
 23 20  1  0     0  0
 24 29  1  0     0  0
 25 28  1  0     0  0
 26 19  1  0     0  0
 27 21  1  0     0  0
 28 23  1  0     0  0
 29 23  1  0     0  0
  8  7  1  0     0  0
 13  6  1  0     0  0
 16 19  1  0     0  0
 25 15  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDR00538>
6.34678748622466

$$$$

  SciTegic09141216172D

 30 33  0  0  0  0            999 V2000
   -2.9151   -3.0217    0.0000 C   0  0
   -3.6296   -3.4342    0.0000 C   0  0
   -4.3441   -3.0217    0.0000 N   0  0
   -5.0585   -3.4342    0.0000 C   0  0
   -4.3441   -2.1967    0.0000 C   0  0
   -3.6296   -1.7842    0.0000 C   0  0
   -2.9151   -2.1967    0.0000 C   0  0
   -2.2006   -1.7842    0.0000 C   0  0
   -2.2006   -0.9592    0.0000 O   0  0
   -1.4862   -0.5467    0.0000 C   0  0
   -0.7717   -0.9592    0.0000 C   0  0
   -1.4862    0.2783    0.0000 C   0  0
   -2.2006    0.6908    0.0000 O   0  0
   -2.2006    1.5158    0.0000 C   0  0
   -0.7717    0.6908    0.0000 C   0  0
   -0.0572    0.2783    0.0000 C   0  0
   -0.0572   -0.5467    0.0000 C   0  0
    0.6572   -0.9592    0.0000 N   0  0
    1.3717   -0.5467    0.0000 C   0  0
    1.3717    0.2783    0.0000 N   0  0
    0.6572    0.6908    0.0000 C   0  0
    0.6572    1.5158    0.0000 N   0  0
    1.3717    1.9283    0.0000 C   0  0
    2.0862    1.5158    0.0000 C   0  0
    2.8007    1.9283    0.0000 C   0  0
    2.8007    2.7533    0.0000 C   0  0
    3.5151    3.1658    0.0000 Br  0  0
    2.0862    3.1658    0.0000 C   0  0
    1.3717    2.7533    0.0000 C   0  0
    0.6572    3.1658    0.0000 F   0  0
  1  2  1  0
  1  7  1  0
  2  3  1  0
  4  3  1  0
  5  3  1  0
  6  5  1  0
  6  7  1  0
  8  7  1  0
  8  9  1  0
 10  9  1  0
 11 10  2  0
 12 10  1  0
 17 11  1  0
 12 13  1  0
 15 12  2  0
 14 13  1  0
 16 15  1  0
 17 16  1  0
 16 21  2  0
 17 18  2  0
 19 18  1  0
 19 20  2  0
 21 20  1  0
 21 22  1  0
 23 22  1  0
 24 23  2  0
 29 23  1  0
 25 24  1  0
 25 26  2  0
 27 26  1  0
 28 26  1  0
 28 29  2  0
 29 30  1  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDR00538>
6.94923368876696

$$$$

  CDK    9/16/09,9:45

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.3296    2.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    0.9804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4778    0.9805    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6113    0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240   -0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104   -1.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5935   -0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4194   -0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340   -1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767   -1.4912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199   -2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8337   -2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717   -2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6555   -1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -2.0868    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -1.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  8  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 11  1  0  0  0  0 
 14 16  1  0  0  0  0 
  7  9  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  5  1  0  0  0  0 
 10 18  1  0  0  0  0 
  9 26  2  0  0  0  0 
 17 19  2  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  1  0  0  0  0 
 26 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  5  6  2  0  0  0  0 
 21 22  1  0  0  0  0 
 10 25  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 17  1  0  0  0  0 
 25 12  1  0  0  0  0 
 19 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.25336580106242

><pIC50 value against TTDR00538>
5.36552272983927

$$$$

          11280715542D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -1.6222  -16.2493    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6234  -17.0788    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9067  -17.4926    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9085  -15.8354    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1914  -16.2457    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1903  -17.0727    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4293  -17.5516    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4489  -15.7537    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2218  -15.9564    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5579  -16.7164    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2022  -17.3987    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6151  -18.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3835  -18.0119    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7372  -17.3253    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3224  -16.6810    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5088  -17.2881    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9266  -17.9376    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7983  -18.6597    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667  -18.6244    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9110  -15.0084    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6285  -14.5970    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6310  -13.7699    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9140  -13.3590    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9162  -12.5327    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6342  -12.1205    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3516  -12.5405    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3460  -13.3655    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  4  2  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  5  6  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  5  8  1  0     0  0
 13 18  1  0     0  0
  9 10  1  0     0  0
 18 19  1  0     0  0
 11  7  1  0     0  0
  4 20  1  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 11 12  2  0     0  0
 25 26  1  0     0  0
  3  6  2  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.69897000433602

><pIC50 value against TTDR00538>
6.69897000433602

$$$$

  SciTegic02211115552D

 21 24  0  0  0  0            999 V2000
   -5.0212   -0.8282    0.0000 C   0  0
   -5.0224   -1.6548    0.0000 C   0  0
   -4.3084   -2.0673    0.0000 N   0  0
   -4.3102   -0.4160    0.0000 C   0  0
   -4.3126    0.4082    0.0000 N   0  0
   -3.5955   -0.8247    0.0000 C   0  0
   -3.5952   -1.6548    0.0000 C   0  0
   -2.8056   -1.9111    0.0000 O   0  0
   -2.8060   -0.5679    0.0000 C   0  0
   -2.3209   -1.2406    0.0000 C   0  0
   -1.4978   -1.1560    0.0000 C   0  0
   -1.1586   -0.3994    0.0000 C   0  0
   -1.6489    0.2735    0.0000 C   0  0
   -2.4704    0.1855    0.0000 C   0  0
   -3.6001    0.8225    0.0000 C   0  0
   -3.6026    1.6466    0.0000 C   0  0
   -2.8882    2.0563    0.0000 C   0  0
   -2.8903    2.8796    0.0000 C   0  0
   -3.6058    3.2904    0.0000 C   0  0
   -4.3206    2.8717    0.0000 C   0  0
   -4.3151    2.0498    0.0000 C   0  0
  9 10  2  0
 10 11  1  0
  4  5  1  0
 11 12  2  0
  6  7  1  0
 12 13  1  0
  2  3  1  0
 13 14  2  0
 14  9  1  0
  3  7  2  0
  5 15  1  0
  1  2  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
  8 10  1  0
 17 18  1  0
  9  6  1  0
 18 19  2  0
  6  4  2  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
 21 16  1  0
M  END

><pIC50 value against TTDS00008>
6.32790214206428

><pIC50 value against TTDR00538>
6.22914798835786

$$$$

  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
    7.1578  -11.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437  -11.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289  -11.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 TTDS00008>
6.47495519296316

><pIC50 value against TTDR00538>
6.13667713987954

$$$$

  SciTegic07061118172D

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

><pIC50 value against TTDS00008>
7.0268721464003

><pIC50 value against TTDR00538>
6.06905096883248

$$$$

  SciTegic07111214002D

 34 37  0  0  0  0            999 V2000
   -2.7218  -23.7613    0.0000 C   0  0
   -2.0101  -24.1738    0.0000 C   0  0
   -1.2943  -23.7613    0.0000 C   0  0
   -1.2943  -22.9363    0.0000 C   0  0
   -2.0101  -22.5238    0.0000 C   0  0
   -2.7218  -22.9363    0.0000 C   0  0
   -3.4377  -24.1738    0.0000 O   0  0
   -0.5826  -22.5238    0.0000 C   0  0
    0.1333  -22.9363    0.0000 C   0  0
    0.8492  -22.5238    0.0000 O   0  0
    3.7775  -24.0138    0.0000 N   0  0
    4.2620  -23.3488    0.0000 C   0  0
    5.0801  -23.2598    0.0000 C   0  0
    5.4177  -22.5054    0.0000 C   0  0
    4.9330  -21.8399    0.0000 C   0  0
    4.1107  -21.9247    0.0000 C   0  0
    3.7772  -22.6792    0.0000 C   0  0
    2.9926  -22.9363    0.0000 C   0  0
    2.2767  -22.5238    0.0000 C   0  0
    1.5650  -22.9363    0.0000 C   0  0
    1.5650  -23.7613    0.0000 C   0  0
    2.2767  -24.1738    0.0000 C   0  0
    2.9926  -23.7613    0.0000 C   0  0
    4.1762  -24.7354    0.0000 C   0  0
    5.0044  -24.7493    0.0000 C   0  0
    5.4031  -25.4709    0.0000 C   0  0
    6.2272  -25.4856    0.0000 C   0  0
    6.6299  -26.2064    0.0000 C   0  0
    7.4532  -26.2170    0.0000 C   0  0
    7.8787  -25.5101    0.0000 C   0  0
    7.4759  -24.7892    0.0000 C   0  0
    6.6526  -24.7786    0.0000 C   0  0
    5.2706  -21.0855    0.0000 N   0  0
    7.6536  -23.1691    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
  1  6  2  0
  1  7  1  0
  8  9  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 11 23  1  0
 10 20  1  0
 24 25  1  0
 25 26  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
 26 27  1  0
 11 24  1  0
 15 33  1  0
  9 10  1  0
  4  8  1  0
M  END

><pIC50 value against TTDS00008>
5.68402965454308

><pIC50 value against TTDR00538>
5.60205999132796

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   15.7113  -25.3280    0.0000 N   0  0
   15.7101  -26.1556    0.0000 C   0  0
   16.4252  -26.5685    0.0000 N   0  0
   16.4233  -24.9150    0.0000 C   0  0
   17.1389  -25.3244    0.0000 C   0  0
   17.1392  -26.1556    0.0000 C   0  0
   17.9319  -26.4101    0.0000 N   0  0
   18.4184  -25.7396    0.0000 N   0  0
   17.9295  -25.0673    0.0000 C   0  0
   18.3398  -24.3539    0.0000 C   0  0
   19.1661  -24.3536    0.0000 C   0  0
   18.3337  -22.9284    0.0000 C   0  0
   17.9263  -23.6436    0.0000 C   0  0
   16.4209  -24.0898    0.0000 N   0  0
   18.3535  -27.1195    0.0000 C   0  0
   19.1634  -22.9251    0.0000 C   0  0
   19.5738  -23.6400    0.0000 C   0  0
   20.3807  -23.4705    0.0000 N   0  0
   20.4688  -22.6509    0.0000 C   0  0
   19.7165  -22.3139    0.0000 C   0  0
   17.9498  -27.8393    0.0000 C   0  0
   19.1786  -27.1092    0.0000 C   0  0
   19.5468  -21.5063    0.0000 C   0  0
   18.7626  -21.2494    0.0000 O   0  0
 16 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
 16 17  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
  4  1  1  0
 15 21  1  0
  5  6  1  0
 15 22  1  0
 10 11  2  0
 20 23  1  0
 11 17  1  0
 23 24  2  0
M  END

><pIC50 value against TTDS00008>
5.65757731917779

><pIC50 value against TTDR00538>
6.19517932127884

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    6.5819  -11.3125    0.0000 N   0  0
    6.5807  -12.1398    0.0000 C   0  0
    7.2956  -12.5527    0.0000 N   0  0
    7.2937  -10.8997    0.0000 C   0  0
    8.0091  -11.3088    0.0000 C   0  0
    8.0094  -12.1399    0.0000 C   0  0
    8.7999  -12.3957    0.0000 N   0  0
    9.2882  -11.7240    0.0000 N   0  0
    8.7994  -11.0518    0.0000 C   0  0
    9.2096  -10.3387    0.0000 C   0  0
   10.0357  -10.3384    0.0000 C   0  0
   10.4467   -9.6240    0.0000 C   0  0
   10.0328   -8.9093    0.0000 C   0  0
    9.2035   -8.9136    0.0000 C   0  0
    8.7962   -9.6286    0.0000 C   0  0
    7.2913  -10.0747    0.0000 N   0  0
    9.2004  -13.1170    0.0000 C   0  0
   10.0253  -13.1307    0.0000 C   0  0
   11.2717   -9.6228    0.0000 O   0  0
   10.4429   -8.1935    0.0000 O   0  0
   11.2679   -8.1908    0.0000 C   0  0
    8.7760  -13.8244    0.0000 C   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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 12 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 17 22  1  0
M  END

><pIC50 value against TTDS00008>
6.92445303860747

><pIC50 value against TTDR00538>
5.65955588515988

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    6.4792  -16.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000  -16.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125  -15.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917  -16.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625  -16.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292  -16.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000  -15.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167  -16.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9625  -17.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417  -16.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -14.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417  -15.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042  -17.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5250  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417  -15.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250  -17.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3625  -19.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9750  -14.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0292  -16.6167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0625  -14.8042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9250  -18.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250  -16.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042  -18.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3667  -18.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792  -19.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042  -16.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875  -18.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042  -19.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11 12  2  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17 13  1  0     0  0
 18 11  1  0     0  0
 19 27  1  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22 17  1  0     0  0
 23 18  1  0     0  0
 24 12  1  0     0  0
 25 23  1  0     0  0
 26 29  1  0     0  0
 27 30  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 11 10  1  0     0  0
 16  9  1  0     0  0
 14 17  2  0     0  0
 26 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDR00538>
6.30102999566398

$$$$

          05080814042D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
   18.8527   -2.0916    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8516   -2.9190    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5664   -3.3319    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5646   -1.6789    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2800   -2.0880    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2807   -2.9148    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9960   -3.3258    0.0000 N   0  0  0  0  0  0           0  0  0
   21.7111   -2.9110    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7063   -2.0811    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9904   -1.6738    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9860   -0.8489    0.0000 N   0  0  0  0  0  0           0  0  0
   22.4158   -1.6635    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1277   -1.2466    0.0000 N   0  0  0  0  0  0           0  0  0
   21.6983   -0.4326    0.0000 C   0  0  2  0  0  0           0  0  0
   22.5206   -0.4290    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1043    0.2832    0.0000 C   0  0  1  0  0  0           0  0  0
   22.0989    1.1082    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8160    1.5264    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8110    2.3506    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0933    2.7593    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3792    2.3378    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3877    1.5149    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1382   -1.6793    0.0000 O   0  0  0  0  0  0           0  0  0
   18.1380   -0.8543    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4234   -0.4420    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4285    0.3838    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7148    0.7961    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9995    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0023   -0.4459    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7166   -0.8545    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1368   -3.3309    0.0000 O   0  0  0  0  0  0           0  0  0
   17.4226   -2.9179    0.0000 C   0  0  0  0  0  0           0  0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  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 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  2  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 14 11  1  1     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
 15 14  1  0     0  0
  2 31  1  0     0  0
 16 15  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.58502665202918

><pIC50 value against TTDR00538>
6.92081875395237

$$$$

          11280715042D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   -1.3583   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -6.3250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8708   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8500   -6.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5708   -5.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -5.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7250   -5.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375   -4.3000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4208   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583   -2.3542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8667   -5.9417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7083   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -2.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1542   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
 13  6  1  0     0  0
 14  3  2  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 17  1  0     0  0
 19 15  2  0     0  0
 20 18  2  0     0  0
 21  5  2  0     0  0
 22 16  2  0     0  0
 23 16  1  0     0  0
 24 17  2  0     0  0
 25 28  2  0     0  0
 26 18  1  0     0  0
 27 32  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 23  1  0     0  0
 31 12  1  0     0  0
 32 30  1  0     0  0
 33 27  1  0     0  0
 34 27  1  0     0  0
 35 34  1  0     0  0
 36 33  1  0     0  0
  4  3  1  0     0  0
 11  9  2  0     0  0
 19 14  1  0     0  0
 25 20  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDR00538>
6.34678748622466

$$$$

  SciTegic07111214002D

 23 24  0  0  0  0            999 V2000
    4.6074  -24.2961    0.0000 Cl  0  0
    3.3395  -22.6949    0.0000 C   0  0
    2.5373  -22.8862    0.0000 C   0  0
    3.5716  -21.9015    0.0000 N   0  0
    2.3387  -25.0152    0.0000 N   0  0
    2.8071  -24.3342    0.0000 C   0  0
    2.3051  -23.6796    0.0000 C   0  0
    1.5265  -23.9558    0.0000 C   0  0
    0.8013  -23.5610    0.0000 C   0  0
    0.0992  -23.9941    0.0000 C   0  0
    0.1229  -24.8180    0.0000 C   0  0
    0.8480  -25.2127    0.0000 C   0  0
    1.5502  -24.7796    0.0000 C   0  0
   -0.6267  -23.6035    0.0000 O   0  0
   -1.3330  -24.0359    0.0000 C   0  0
   -2.0540  -23.6419    0.0000 C   0  0
   -2.7562  -24.0750    0.0000 C   0  0
   -3.4854  -23.6796    0.0000 C   0  0
   -4.1875  -24.1127    0.0000 C   0  0
   -4.1638  -24.9366    0.0000 C   0  0
   -3.4387  -25.3313    0.0000 C   0  0
   -2.7365  -24.8982    0.0000 C   0  0
   -4.8660  -25.3697    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  5 13  1  0
  8 13  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 14 15  1  0
 20 23  1  0
 10 14  1  0
  3  7  1  0
M  END

><pIC50 value against TTDS00008>
5.69250396208679

><pIC50 value against TTDR00538>
5.68402965454308

$$$$

          11280714462D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    3.1500   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -3.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1417   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4417    1.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5708   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    0.1833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2833   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    1.2458    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9167    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -1.7375    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.0542    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  8  2  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12  1  1  0     0  0
 13 10  2  0     0  0
 14  5  2  0     0  0
 15 12  2  0     0  0
 16 11  2  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19  4  1  0     0  0
 20 25  1  0     0  0
 21  7  1  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 25 24  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
  2  6  1  0     0  0
 11  9  1  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.49485002168009

><pIC50 value against TTDR00538>
5

$$$$

  CDK    6/4/10,11:42

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.1745   -6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   -7.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -5.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -6.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -7.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -7.3473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -6.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -6.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -5.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -5.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575   -4.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -4.0556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -6.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966   -7.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -7.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -6.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -6.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724   -7.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -8.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -8.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -8.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -8.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -4.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622   -4.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -5.8562    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.60397510339141

><pIC50 value against TTDR00538>
5.77262755771036

$$$$

  SciTegic01161211242D

 37 40  0  0  0  0            999 V2000
   10.2402   -0.8708    0.0000 C   0  0
   10.2391   -1.6982    0.0000 C   0  0
   10.9539   -2.1110    0.0000 C   0  0
   10.9521   -0.4580    0.0000 C   0  0
   11.6675   -0.8672    0.0000 C   0  0
   11.6682   -1.6940    0.0000 C   0  0
   12.3835   -2.1050    0.0000 N   0  0
   13.0986   -1.6902    0.0000 C   0  0
   13.0938   -0.8602    0.0000 N   0  0
   12.3779   -0.4530    0.0000 C   0  0
   12.3735    0.3720    0.0000 N   0  0
   13.0858    0.7883    0.0000 C   0  0
    9.5257   -0.4585    0.0000 N   0  0
    8.8113   -0.8705    0.0000 C   0  0
    8.0290   -0.6087    0.0000 C   0  0  2  0  0  0
    8.8115   -1.6961    0.0000 O   0  0
    7.7794    0.1814    0.0000 C   0  0
    6.9544    0.1887    0.0000 C   0  0
    6.6925   -0.5937    0.0000 C   0  0
    7.3557   -1.0844    0.0000 N   0  0
    7.3467   -1.9093    0.0000 C   0  0
    6.6277   -2.3140    0.0000 C   0  0
    8.0566   -2.3296    0.0000 O   0  0
    5.9178   -1.8937    0.0000 C   0  0
    9.5243   -2.1101    0.0000 O   0  0
    9.5236   -2.9351    0.0000 C   0  0
   13.7978    0.3761    0.0000 C   0  0
   14.5096    0.7917    0.0000 C   0  0
   14.5057    1.6176    0.0000 C   0  0
   13.7840    2.0261    0.0000 C   0  0
   13.0752    1.6082    0.0000 C   0  0
    8.8088   -3.3470    0.0000 C   0  0
    8.8082   -4.1720    0.0000 O   0  0
    8.0934   -4.5840    0.0000 C   0  0
   15.2261    0.3827    0.0000 Cl  0  0
   13.7994   -0.4489    0.0000 F   0  0
   15.2174    2.0348    0.0000 F   0  0
  8  9  1  0
  4  1  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  1  0
 21 23  2  0
 10 11  1  0
 22 24  2  0
  2  3  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 12 27  2  0
  1 13  1  0
 27 28  1  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 31 12  1  0
 15 14  1  1
 26 32  1  0
  1  2  2  0
 32 33  1  0
 14 16  2  0
 33 34  1  0
 15 17  1  0
 28 35  1  0
  7  8  2  0
 27 36  1  0
  5  4  2  0
 29 37  1  0
M  END

><pIC50 value against TTDS00008>
6.22184874961636

><pIC50 value against TTDR00538>
8.04575749056067

$$$$

  CDK    9/16/09,10:0

 33 36  0  0  0  0  0  0  0  0999 V2000
   13.0319    0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0307   -0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7456   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7438    0.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4591    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4640   -0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2515   -0.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7334    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2436    0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5584    0.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4940    1.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2999    1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9152    1.1540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6272    1.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4510    2.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6300    2.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2119    3.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3829    1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9993    2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8073    2.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3557    3.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1658    3.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0983    4.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3173    0.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3171    1.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6030    0.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    0.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1740    0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7461    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7458   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4654   -0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764   -0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
 16 12  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 14 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 15 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8 10  2  0  0  0  0 
  5  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
  9 11  2  0  0  0  0 
  1 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  2  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
  5  4  2  0  0  0  0 
 30 31  2  0  0  0  0 
 13 14  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.15490195998574

><pIC50 value against TTDR00538>
5.45842075605342

$$$$

  SciTegic12131016252D

 24 26  0  0  0  0            999 V2000
   -5.8181   -5.4000    0.0000 N   0  0
   -5.8193   -6.2273    0.0000 C   0  0
   -5.1044   -6.6402    0.0000 N   0  0
   -5.1062   -4.9872    0.0000 C   0  0
   -4.3909   -5.3963    0.0000 C   0  0
   -4.3906   -6.2274    0.0000 C   0  0
   -3.6001   -6.4840    0.0000 N   0  0
   -3.1118   -5.8115    0.0000 N   0  0
   -3.6006   -5.1393    0.0000 C   0  0
   -3.1904   -4.4262    0.0000 C   0  0
   -2.3643   -4.4259    0.0000 C   0  0
   -1.9533   -3.7115    0.0000 C   0  0
   -2.3672   -2.9968    0.0000 C   0  0
   -3.1965   -3.0011    0.0000 C   0  0
   -3.6038   -3.7161    0.0000 C   0  0
   -5.1087   -4.1622    0.0000 N   0  0
   -3.3450   -7.2685    0.0000 C   0  0
   -3.8969   -7.8818    0.0000 C   0  0
   -2.5380   -7.4398    0.0000 C   0  0
   -1.9571   -2.2810    0.0000 Br  0  0
   -1.1283   -3.7103    0.0000 O   0  0
   -0.7168   -2.9952    0.0000 C   0  0
    0.1082   -2.9940    0.0000 O   0  0
    0.5196   -2.2789    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 22 23  1  0
 23 24  1  0
M  END

><pIC50 value against TTDS00008>
5.69464863055338

><pIC50 value against TTDR00538>
5.36451625318509

$$$$

          02060813472D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
   -0.6598  -15.5916    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6609  -16.4190    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0539  -16.8319    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0521  -15.1789    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7675  -15.5880    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7709  -16.4211    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4901  -16.8324    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2105  -16.4152    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2070  -15.5821    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4832  -15.1662    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4787  -14.3412    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3757  -16.8309    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3743  -15.1793    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0887  -15.5920    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8033  -15.1796    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3764  -17.6559    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0912  -18.0679    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0885  -16.4170    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5176  -15.5923    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2322  -15.1800    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9466  -15.5927    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.6612  -15.1803    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9464  -16.4177    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1909  -13.9248    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9019  -14.3366    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6119  -13.9237    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6117  -13.0984    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8951  -12.6876    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1788  -13.1022    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4611  -12.6954    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3271  -14.3350    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3254  -12.6847    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0406  -13.0959    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7544  -12.6822    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4664  -13.0951    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1796  -12.6821    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1787  -11.8562    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4585  -11.4451    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7481  -11.8605    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8946  -13.0937    0.0000 F   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 19 20  1  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
  9 10  2  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 11 24  1  0     0  0
 24 25  2  0     0  0
  2 12  1  0     0  0
  2  3  1  0     0  0
  1 13  1  0     0  0
  3  6  2  0     0  0
 24 29  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
  1  2  2  0     0  0
 26 31  2  0     0  0
 14 15  1  0     0  0
 27 32  1  0     0  0
  5  4  2  0     0  0
 32 33  1  0     0  0
 12 16  1  0     0  0
 33 34  1  0     0  0
  4  1  1  0     0  0
 34 35  2  0     0  0
 16 17  1  0     0  0
 35 36  1  0     0  0
  5 10  1  0     0  0
 36 37  2  0     0  0
 14 18  2  0     0  0
 37 38  1  0     0  0
  6  7  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
 15 19  2  0     0  0
 36 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.94538694544311

><pIC50 value against TTDR00538>
8.38721614328026

$$$$

  SciTegic02211115552D

 25 29  0  0  0  0            999 V2000
    5.1768   -0.8568    0.0000 C   0  0
    5.1756   -1.6827    0.0000 C   0  0
    5.8892   -2.0947    0.0000 N   0  0
    5.8874   -0.4447    0.0000 C   0  0
    5.8850    0.3788    0.0000 N   0  0
    6.6015   -0.8532    0.0000 C   0  0
    6.6018   -1.6827    0.0000 C   0  0
    7.3908   -1.9388    0.0000 O   0  0
    7.3904   -0.5966    0.0000 C   0  0
    7.8751   -1.2688    0.0000 C   0  0
    8.6976   -1.1842    0.0000 C   0  0
    9.0366   -0.4282    0.0000 C   0  0
    8.5466    0.2442    0.0000 C   0  0
    7.7258    0.1562    0.0000 C   0  0
    6.5969    0.7927    0.0000 C   0  0
    6.5944    1.6162    0.0000 C   0  0
    6.5912    3.2588    0.0000 C   0  0
    5.8769    2.8405    0.0000 C   0  0
    5.8825    2.0191    0.0000 C   0  0
    7.3061    2.8483    0.0000 C   0  0
    7.3052    2.0232    0.0000 C   0  0
    8.0181    1.6116    0.0000 C   0  0
    8.7326    2.0240    0.0000 C   0  0
    8.7295    2.8523    0.0000 C   0  0
    8.0159    3.2602    0.0000 C   0  0
 11 12  2  0
  6  7  1  0
 12 13  1  0
  2  3  1  0
 13 14  2  0
 14  9  1  0
  3  7  2  0
  5 15  1  0
  1  2  2  0
 15 16  1  0
 16 21  2  0
  7  8  1  0
 20 17  2  0
  8 10  1  0
 17 18  1  0
  9  6  1  0
 18 19  2  0
 19 16  1  0
  6  4  2  0
  4  1  1  0
 20 21  1  0
  9 10  2  0
 21 22  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
  4  5  1  0
 24 25  2  0
 25 20  1  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDR00538>
6.16749108729376

$$$$

  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
    0.4425  -16.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432  -17.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585  -17.5466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736  -17.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688  -16.3019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529  -15.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007  -17.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -1.6995  -15.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485  -15.0697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608  -14.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728  -15.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846  -14.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807  -13.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590  -13.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502  -13.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909  -13.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468  -13.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718  -12.5870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775  -12.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941  -13.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187  -13.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276  -12.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059  -11.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828  -11.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297  -17.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438  -17.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586  -17.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670  -17.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796  -17.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845  -18.3663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706  -18.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517  -18.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 
  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 TTDS00008>
6.55284196865778

><pIC50 value against TTDR00538>
6.45593195564972

$$$$

          11280715222D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    2.3500   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5667   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6667   -2.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8500   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -2.1667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5708   -0.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0792   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    1.1625    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9042   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -4.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 15  2  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11 18  1  0     0  0
 12 24  2  0     0  0
 13  6  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21 16  1  0     0  0
 22  6  1  0     0  0
 23 26  2  0     0  0
 24 28  1  0     0  0
 25 19  2  0     0  0
 26 20  1  0     0  0
 27 23  1  0     0  0
 28  7  2  0     0  0
 29 11  1  0     0  0
 16 30  1  1     0  0
 31 21  2  0     0  0
 32 21  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  2  5  1  0     0  0
 11 17  1  0     0  0
 25 23  1  0     0  0
 12  8  1  0     0  0
 35 34  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.76955107862173

><pIC50 value against TTDR00538>
6.55284196865778

$$$$

  CDK    9/16/09,10:7

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.1409   -8.3682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -9.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -9.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -7.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -8.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -9.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -9.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   -8.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568   -8.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -7.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157   -7.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698   -6.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178   -5.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -5.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578   -6.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117  -10.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589  -10.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134  -11.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204  -11.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722  -11.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147  -10.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   -7.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709   -4.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765   -4.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 13 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.69897000433602

><pIC50 value against TTDR00538>
6.45593195564972

$$$$

          11280715042D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -0.9625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625   -5.3417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4833   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -3.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1167   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -5.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1750   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8292   -3.3167    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4583   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1750   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7500   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1375   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0750   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4958   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5625   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8833   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6708   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0708   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  9  1  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12 13  1  0     0  0
 13  8  2  0     0  0
 14  3  2  0     0  0
 15  7  1  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18 15  2  0     0  0
 19 23  1  0     0  0
 20  6  2  0     0  0
 21 17  1  0     0  0
 22 11  2  0     0  0
 23 21  2  0     0  0
 24 26  1  0     0  0
 25 34  1  0     0  0
 26 27  2  0     0  0
 27 21  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30 13  1  0     0  0
 31 19  1  0     0  0
 32 31  1  0     0  0
 33 24  1  0     0  0
 34 29  1  0     0  0
 35 28  1  0     0  0
  5  3  1  0     0  0
 12  4  2  0     0  0
 18 14  1  0     0  0
 24 19  2  0     0  0
 25 35  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.46092390120722

><pIC50 value against TTDR00538>
5.85078088734462

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -6.1277    0.8334    0.0000 N   0  0
   -6.1266    0.0060    0.0000 C   0  0
   -5.4086   -0.4069    0.0000 N   0  0
   -5.4104    1.2461    0.0000 C   0  0
   -4.6950    0.8370    0.0000 C   0  0
   -4.6948    0.0060    0.0000 C   0  0
   -3.9043   -0.2506    0.0000 N   0  0
   -3.4160    0.4219    0.0000 N   0  0
   -3.9047    1.0940    0.0000 C   0  0
   -3.4946    1.8072    0.0000 C   0  0
   -2.6685    1.8074    0.0000 C   0  0
   -2.2575    2.5219    0.0000 C   0  0
   -2.6714    3.2365    0.0000 C   0  0
   -3.5007    3.2322    0.0000 C   0  0
   -3.9080    2.5172    0.0000 C   0  0
   -5.4129    2.0711    0.0000 N   0  0
   -2.2612    3.9523    0.0000 F   0  0
   -1.4325    2.5231    0.0000 O   0  0
   -3.6497   -1.0393    0.0000 C   0  0  1  0  0  0
   -4.1344   -1.7069    0.0000 C   0  0
   -3.6493   -2.3742    0.0000 C   0  0
   -2.8647   -2.1190    0.0000 O   0  0
   -2.8650   -1.2941    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  6
M  END

><pIC50 value against TTDS00008>
6.39685562737982

><pIC50 value against TTDR00538>
5.31875876262441

$$$$

  SciTegic01161211233D

 26 29  0  0  0  0            999 V2000
   11.3791   -1.4888    0.0000 C   0  0
   11.3779   -2.3168    0.0000 C   0  0
   12.0934   -2.7300    0.0000 C   0  0
   12.8104   -2.3164    0.0000 C   0  0
   12.8075   -1.4851    0.0000 C   0  0
   12.0916   -1.0756    0.0000 C   0  0
   13.5211   -1.0695    0.0000 C   0  0
   14.2804   -1.4019    0.0000 N   0  0
   13.6080   -0.2474    0.0000 S   0  0
   14.4150   -0.0726    0.0000 C   0  0
   14.8282   -0.7849    0.0000 C   0  0
   15.6470   -0.7833    0.0000 C   0  0
   16.0589   -0.0710    0.0000 C   0  0
   15.6458    0.6413    0.0000 C   0  0
   14.8208    0.6413    0.0000 C   0  0
   10.6624   -2.7291    0.0000 N   0  0
    9.9477   -2.3157    0.0000 C   0  0
    9.9488   -1.4901    0.0000 C   0  0
    9.2349   -1.0767    0.0000 C   0  0
    8.5185   -1.4891    0.0000 N   0  0
    8.5205   -2.3191    0.0000 C   0  0
    9.2350   -2.7286    0.0000 C   0  0
    7.8066   -2.7338    0.0000 C   0  0
    7.0904   -2.3230    0.0000 N   0  0
    7.8088   -3.5595    0.0000 O   0  0
    7.0881   -1.4973    0.0000 C   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
 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
  5  6  2  0
 23 25  2  0
  6  1  1  0
 24 26  1  0
M  END

><pIC50 value against TTDS00008>
5.44369749923271

><pIC50 value against TTDR00538>
5.69897000433602

$$$$

          11280715542D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   10.3946  -13.9934    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3935  -14.8241    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1113  -15.2406    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1096  -13.5810    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8241  -13.9901    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8246  -14.8200    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5430  -15.2345    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2613  -14.8165    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2567  -13.9834    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5378  -13.5765    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5336  -12.7481    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2494  -12.3283    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9665  -12.7409    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6819  -12.3218    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6782  -11.4925    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1073  -12.7525    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6788  -15.2351    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9654  -14.8216    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3921  -12.3423    0.0000 C   0  0  3  0  0  0           0  0  0
   10.3919  -11.5188    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6808  -11.1086    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9655  -11.5193    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9658  -12.3448    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6814  -12.7595    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2383  -11.5016    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9485  -11.0819    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7689  -10.2767    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9476  -10.1987    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6197  -10.9557    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2507  -15.2326    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5374  -14.8191    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8225  -15.2301    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0690  -14.8979    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5162  -15.5097    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9273  -16.2245    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7341  -16.0543    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9698  -13.5654    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2 17  1  0     0  0
  5  4  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 16 19  1  0     0  0
 19 20  1  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10  5  2  0     0  0
 10 11  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 25 26  2  0     0  0
  2  3  2  0     0  0
 11 12  1  0     0  0
  5  6  1  0     0  0
 12 13  2  0     0  0
  3  6  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 25  1  0     0  0
 13 14  1  0     0  0
 18 30  1  0     0  0
  6  7  2  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 15 26  1  0     0  0
 25 12  1  0     0  0
  1  2  1  0     0  0
  4 16  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 32  1  0     0  0
  7  8  1  0     0  0
 13 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.60205999132796

><pIC50 value against TTDR00538>
6.04575749056067

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   14.9402  -17.8750    0.0000 N   0  0
   14.9391  -18.7023    0.0000 C   0  0
   15.6539  -19.1152    0.0000 N   0  0
   15.6521  -17.4622    0.0000 C   0  0
   16.3675  -17.8713    0.0000 C   0  0
   16.3677  -18.7024    0.0000 C   0  0
   17.1590  -18.9573    0.0000 N   0  0
   17.6465  -18.2865    0.0000 N   0  0
   17.1578  -17.6143    0.0000 C   0  0
   17.5679  -16.9012    0.0000 C   0  0
   18.3940  -16.9009    0.0000 C   0  0
   18.8050  -16.1865    0.0000 C   0  0
   18.3911  -15.4718    0.0000 C   0  0
   17.5618  -15.4761    0.0000 C   0  0
   17.1545  -16.1911    0.0000 C   0  0
   15.6496  -16.6372    0.0000 N   0  0
   17.5704  -19.6724    0.0000 C   0  0
   17.1568  -20.3862    0.0000 C   0  0
   18.3954  -19.6736    0.0000 C   0  0
   18.8013  -14.7560    0.0000 N   0  0
   19.6300  -16.1853    0.0000 O   0  0
   20.0436  -16.8991    0.0000 C   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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
  5  6  1  0
 21 22  1  0
M  END

><pIC50 value against TTDS00008>
5.58502665202918

><pIC50 value against TTDR00538>
5.4145392704915

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   -5.8139  -12.1166    0.0000 N   0  0
   -5.8151  -12.9440    0.0000 C   0  0
   -5.1003  -13.3569    0.0000 N   0  0
   -5.1021  -11.7039    0.0000 C   0  0
   -4.3867  -12.1130    0.0000 C   0  0
   -4.3864  -12.9440    0.0000 C   0  0
   -3.5959  -13.1999    0.0000 N   0  0
   -3.1076  -12.5281    0.0000 N   0  0
   -3.5964  -11.8560    0.0000 C   0  0
   -3.1863  -11.1428    0.0000 C   0  0
   -2.3601  -11.1426    0.0000 C   0  0
   -1.9491  -10.4281    0.0000 C   0  0
   -2.3631   -9.7135    0.0000 C   0  0
   -3.1923   -9.7178    0.0000 C   0  0
   -3.5996  -10.4328    0.0000 C   0  0
   -5.1045  -10.8789    0.0000 N   0  0
   -1.9529   -8.9977    0.0000 Cl  0  0
   -1.1241  -10.4269    0.0000 O   0  0
   -3.1954  -13.9211    0.0000 C   0  0  1  0  0  0
   -2.3705  -13.9349    0.0000 C   0  0
   -3.6198  -14.6286    0.0000 C   0  0
   -1.9700  -14.6562    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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  1
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 20 22  1  0
M  END

><pIC50 value against TTDS00008>
6.25649023527157

><pIC50 value against TTDR00538>
5.31875876262441

$$$$

  SciTegic01161211252D

 32 34  0  0  0  0            999 V2000
   13.5331   -1.7110    0.0000 N   0  0
   14.2495   -1.2977    0.0000 C   0  0
   14.2466   -0.4672    0.0000 N   0  0
   13.5313   -0.0580    0.0000 C   0  0
   12.8182   -1.2982    0.0000 C   0  0
   12.8206   -0.4726    0.0000 C   0  0
   12.1079   -0.0596    0.0000 C   0  0
   11.3924   -0.4711    0.0000 C   0  0
   11.3941   -1.2998    0.0000 C   0  0
   12.1074   -1.7090    0.0000 C   0  0
   10.6806   -1.7140    0.0000 O   0  0
    9.9652   -1.3032    0.0000 C   0  0
   10.6779   -0.0587    0.0000 O   0  0
    9.9635   -0.4713    0.0000 C   0  0
    9.2489   -0.0589    0.0000 C   0  0
    8.5345   -0.4716    0.0000 C   0  0
    7.8200   -0.0592    0.0000 C   0  0
    7.1056   -0.4718    0.0000 C   0  0
    6.3910   -0.0594    0.0000 C   0  0
    5.6766   -0.4721    0.0000 C   0  0
    5.6768   -1.2971    0.0000 O   0  0
    4.9621   -0.0597    0.0000 N   0  0
    4.2477   -0.4723    0.0000 O   0  0
   13.5277    0.7670    0.0000 N   0  0
   14.2404    1.1825    0.0000 C   0  0
   14.9561    0.7716    0.0000 C   0  0
   15.6683    1.1865    0.0000 C   0  0
   15.6652    2.0124    0.0000 C   0  0
   14.9440    2.4216    0.0000 C   0  0
   14.2347    2.0044    0.0000 C   0  0
   16.3844    0.7767    0.0000 C   0  0
   17.0958    0.3667    0.0000 C   0  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  3  4  2  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  4  6  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 10  5  2  0
 20 22  1  0
  1  2  2  0
 22 23  1  0
  9 11  1  0
  4 24  1  0
  5  1  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 26 27  1  0
  8 13  1  0
 27 28  2  0
  2  3  1  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
 30 25  1  0
  6  7  2  0
 27 31  1  0
 14 15  1  0
 31 32  3  0
M  END

><pIC50 value against TTDS00008>
6.07109230975605

><pIC50 value against TTDR00538>
8.61978875828839

$$$$

  CDK    6/4/10,11:42

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.0462   -6.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0449   -7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7579   -7.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559   -5.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4740   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744   -7.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2612   -7.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7450   -6.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2596   -6.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7249   -5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5497   -5.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7821   -4.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043   -4.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4517   -4.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0497   -6.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6219   -6.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0215   -7.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8474   -7.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2720   -6.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8698   -6.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0969   -6.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4999   -7.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2485   -8.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8295   -8.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5964   -8.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7715   -8.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5605   -4.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6601   -4.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335   -5.9265    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.64781748188864

><pIC50 value against TTDR00538>
5.23679669962923

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   14.2694  -24.3000    0.0000 N   0  0
   14.2682  -25.1273    0.0000 C   0  0
   14.9831  -25.5402    0.0000 N   0  0
   14.9812  -23.8872    0.0000 C   0  0
   15.6966  -24.2963    0.0000 C   0  0
   15.6969  -25.1274    0.0000 C   0  0
   16.4881  -25.3823    0.0000 N   0  0
   16.9757  -24.7115    0.0000 N   0  0
   16.4869  -24.0393    0.0000 C   0  0
   16.8971  -23.3262    0.0000 C   0  0
   17.7232  -23.3259    0.0000 C   0  0
   18.1342  -22.6115    0.0000 C   0  0
   17.7203  -21.8968    0.0000 C   0  0
   16.8910  -21.9011    0.0000 C   0  0
   16.4837  -22.6161    0.0000 C   0  0
   14.9788  -23.0622    0.0000 N   0  0
   18.1304  -21.1810    0.0000 N   0  0
   18.9592  -22.6103    0.0000 O   0  0
   16.7491  -26.1671    0.0000 C   0  0
   16.2650  -26.8351    0.0000 C   0  0
   16.7507  -27.5020    0.0000 C   0  0
   17.5351  -27.2461    0.0000 C   0  0
   17.5340  -26.4212    0.0000 C   0  0
   19.3728  -23.3241    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
 18 24  1  0
M  END

><pIC50 value against TTDS00008>
6.12378215940836

><pIC50 value against TTDR00538>
7.07572071393812

$$$$

  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 TTDS00008>
5.46852108295775

><pIC50 value against TTDR00538>
6.61978875828839

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.2667  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792  -14.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -15.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -15.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -16.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000  -14.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875  -13.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917  -16.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042  -13.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125  -16.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -19.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167  -14.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292  -13.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625  -13.4375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7125  -16.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292  -14.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125  -15.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8500  -13.4125    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.7125  -17.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667  -18.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -17.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917  -17.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -15.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 12  2  0     0  0
 15 25  1  0     0  0
 16  8  2  0     0  0
 17 20  2  0     0  0
 18 11  1  0     0  0
 19 10  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23 19  1  0     0  0
 24 29  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
 28 21  1  0     0  0
 29 26  1  0     0  0
 30 26  1  0     0  0
 10  7  1  0     0  0
 14  6  1  0     0  0
 13 17  1  0     0  0
 24 15  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDR00538>
7.09691001300806

$$$$

  SciTegic04151115542D

 26 29  0  0  0  0            999 V2000
   10.7073  -17.4810    0.0000 N   0  0
   11.4228  -17.0682    0.0000 C   0  0
   11.4199  -16.2387    0.0000 N   0  0
   10.7055  -15.8301    0.0000 C   0  0
    9.9933  -17.0686    0.0000 N   0  0
    9.9900  -16.2408    0.0000 C   0  0
    9.2023  -15.9880    0.0000 C   0  0
    8.7176  -16.6599    0.0000 C   0  0
    9.2071  -17.3276    0.0000 C   0  0
   10.7048  -15.0061    0.0000 N   0  0
   11.4180  -14.5935    0.0000 C   0  0
    8.7990  -15.2695    0.0000 C   0  0
    7.9734  -15.2644    0.0000 N   0  0
    7.5663  -14.5452    0.0000 C   0  0
    6.7444  -14.5382    0.0000 C   0  0
    6.3235  -15.2487    0.0000 C   0  0
    6.7306  -15.9679    0.0000 C   0  0
    7.5587  -15.9767    0.0000 C   0  0
    5.4995  -15.2405    0.0000 N   0  0
   12.1293  -15.0053    0.0000 C   0  0
   12.8420  -14.5934    0.0000 C   0  0
   12.8418  -13.7685    0.0000 C   0  0
   12.1229  -13.3573    0.0000 C   0  0
   11.4130  -13.7715    0.0000 C   0  0
   12.1193  -12.5334    0.0000 Cl  0  0
   13.5545  -13.3550    0.0000 F   0  0
  5  1  1  0
 12 13  1  0
 13 14  1  0
  2  3  1  0
  3  4  2  0
  6  7  2  0
  7  8  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 11 20  2  0
  4  6  1  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 11  1  0
  1  2  2  0
 23 25  1  0
  7 12  1  0
 22 26  1  0
M  END

><pIC50 value against TTDS00008>
6.95860731484177

><pIC50 value against TTDR00538>
8

$$$$

  SciTegic10241210162D

 21 23  0  0  0  0            999 V2000
   -5.8092   -6.2202    0.0000 N   0  0
   -5.8103   -7.0475    0.0000 C   0  0
   -5.0956   -7.4603    0.0000 N   0  0
   -5.0974   -5.8074    0.0000 C   0  0
   -4.3821   -6.2166    0.0000 C   0  0
   -4.3819   -7.0475    0.0000 C   0  0
   -3.5915   -7.3041    0.0000 N   0  0
   -3.1032   -6.6317    0.0000 N   0  0
   -3.5919   -5.9596    0.0000 C   0  0
   -5.0999   -4.9825    0.0000 N   0  0
   -3.3364   -8.0886    0.0000 C   0  0
   -3.8881   -8.7018    0.0000 C   0  0
   -2.5294   -8.2599    0.0000 C   0  0
   -3.3334   -5.1756    0.0000 C   0  0
   -2.5252   -5.0049    0.0000 C   0  0
   -2.2704   -4.2211    0.0000 C   0  0
   -2.8228   -3.6073    0.0000 C   0  0
   -3.6333   -3.7825    0.0000 C   0  0
   -3.8843   -4.5662    0.0000 C   0  0
   -2.5693   -2.8223    0.0000 O   0  0
   -1.7626   -2.6494    0.0000 C   0  0
  4 10  1  0
  5  6  1  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
  3  6  2  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
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  9 14  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
 20 21  1  0
M  END

><pIC50 value against TTDS00008>
5.36051351073141

><pIC50 value against TTDR00538>
5.36653154442041

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
    6.5402    0.9875    0.0000 N   0  0
    6.5391    0.1602    0.0000 C   0  0
    7.2539   -0.2527    0.0000 N   0  0
    7.2521    1.4003    0.0000 C   0  0
    7.9675    0.9912    0.0000 C   0  0
    7.9677    0.1601    0.0000 C   0  0
    8.7582   -0.0965    0.0000 N   0  0
    9.2465    0.5760    0.0000 N   0  0
    8.7578    1.2482    0.0000 C   0  0
    9.1679    1.9613    0.0000 C   0  0
    9.9940    1.9616    0.0000 C   0  0
   10.4050    2.6760    0.0000 C   0  0
    9.9911    3.3907    0.0000 C   0  0
    9.1618    3.3864    0.0000 C   0  0
    8.7545    2.6714    0.0000 C   0  0
    7.2496    2.2253    0.0000 N   0  0
   10.4013    4.1102    0.0000 F   0  0
   11.2300    2.6772    0.0000 O   0  0
    9.0114   -0.8797    0.0000 C   0  0
    8.4016   -1.4745    0.0000 C   0  0
    8.4930   -2.2760    0.0000 C   0  0
    9.8346   -0.9991    0.0000 C   0  0
   10.2401   -1.7154    0.0000 C   0  0
    9.9194   -2.5122    0.0000 C   0  0
    9.1611   -2.7369    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 22 23  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00008>
6.74957999769111

><pIC50 value against TTDR00538>
6.11069829749369

$$$$

  CDK    9/16/09,9:20

 20 20  0  0  0  0  0  0  0  0999 V2000
   -4.0620    1.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348    1.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    2.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    0.1612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    3.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360    2.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    0.1669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    2.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7766    2.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486   -0.2590    0.0000 O   0  0  0  0  0  0  0  0  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  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  3  0  0  0  0 
  2 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 15 17  3  0  0  0  0 
 16 18  3  0  0  0  0 
  1 19  1  0  0  0  0 
  3 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.36653154442041

><pIC50 value against TTDR00538>
6.09691001300806

$$$$

  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
   25.4884  -20.8954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.2942  -20.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7108  -21.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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 
 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 
 20 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.42021640338319

><pIC50 value against TTDR00538>
6.95860731484177

$$$$

  Mrv0541 04051115152D          

 29 31  0  0  0  0            999 V2000
   -5.0095   -4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951   -4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -4.7790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951   -6.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661   -4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -4.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -5.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -4.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -5.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -2.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -3.3745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -4.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -4.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029   -3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799   -4.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389   -4.5624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0418   -3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -2.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -2.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -2.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 12  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.56863623584101

><pIC50 value against TTDR00538>
5.52287874528034

$$$$

  CDK    9/16/09,9:54

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

><pIC50 value against TTDS00008>
5.36653154442041

><pIC50 value against TTDR00538>
5.02227639471115

$$$$

  SciTegic07111214002D

 40 43  0  0  0  0            999 V2000
    4.2598  -16.6287    0.0000 N   0  0
    3.4747  -15.5419    0.0000 C   0  0
    2.7617  -15.1310    0.0000 C   0  0
    2.0486  -15.5419    0.0000 C   0  0
    2.0486  -16.3678    0.0000 C   0  0
    2.7617  -16.7829    0.0000 C   0  0
    3.4747  -16.3678    0.0000 C   0  0
    1.3314  -15.1310    0.0000 O   0  0
    0.6143  -15.5419    0.0000 C   0  0
   -0.1030  -15.1310    0.0000 C   0  0
   -0.8160  -15.5419    0.0000 C   0  0
   -1.5332  -15.1310    0.0000 C   0  0
   -2.2422  -15.5419    0.0000 C   0  0
   -2.2422  -16.3678    0.0000 C   0  0
   -1.5332  -16.7829    0.0000 C   0  0
   -0.8160  -16.3678    0.0000 C   0  0
   -2.9593  -16.7829    0.0000 O   0  0
    4.2585  -17.4549    0.0000 C   0  0
    3.5466  -17.8654    0.0000 C   0  0
    2.8309  -17.4541    0.0000 C   0  0
    2.1150  -17.8646    0.0000 C   0  0
    1.3994  -17.4533    0.0000 C   0  0
    0.6833  -17.8638    0.0000 C   0  0
   -0.0302  -17.4494    0.0000 C   0  0
   -0.7458  -17.8592    0.0000 C   0  0
   -0.7467  -18.6860    0.0000 C   0  0
   -0.0260  -19.1013    0.0000 C   0  0
    0.6866  -18.6849    0.0000 C   0  0
    4.2604  -15.2903    0.0000 C   0  0
    4.7421  -15.9564    0.0000 C   0  0
    5.5553  -15.8726    0.0000 C   0  0
    5.8930  -15.1239    0.0000 C   0  0
    5.4112  -14.4579    0.0000 C   0  0
    4.5918  -14.5406    0.0000 C   0  0
    5.7478  -13.7082    0.0000 N   0  0
   -1.4583  -19.0968    0.0000 C   0  0
   -2.1699  -18.6858    0.0000 F   0  0
   -1.4584  -19.9186    0.0000 F   0  0
   -2.1747  -19.5022    0.0000 F   0  0
    6.6897  -17.2303    0.0000 Cl  0  0
 18 19  1  0
  1 30  1  0
 19 20  1  0
 29  2  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
  3  4  2  0
 22 23  1  0
  4  5  1  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  6  7  1  0
 25 26  2  0
  1  7  1  0
 26 27  1  0
  2  7  2  0
 27 28  2  0
 28 23  1  0
 29 30  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 15 16  1  0
 33 35  1  0
 11 16  2  0
 26 36  1  0
  8  9  1  0
 36 37  1  0
 14 17  1  0
 36 38  1  0
  4  8  1  0
 36 39  1  0
  1 18  1  0
M  END

><pIC50 value against TTDS00008>
5.66154350639539

><pIC50 value against TTDR00538>
5.56066730616974

$$$$

  SciTegic01161211233D

 29 33  0  0  0  0            999 V2000
   -1.8436    1.5974    0.0000 C   0  0
   -1.8448    0.7694    0.0000 C   0  0
   -1.1288    0.3583    0.0000 N   0  0
   -0.4113    0.7698    0.0000 C   0  0
   -0.4141    1.6010    0.0000 N   0  0
   -1.1306    2.0126    0.0000 C   0  0
   -2.5607    0.3592    0.0000 N   0  0
   -3.2718    0.7705    0.0000 C   0  0
   -3.3541    1.5946    0.0000 C   0  0
   -4.1617    1.7661    0.0000 C   0  0
   -4.5772    1.0549    0.0000 N   0  0
   -4.0237    0.4399    0.0000 N   0  0
   -4.4993    2.5210    0.0000 C   0  0
    0.3050    0.3603    0.0000 N   0  0
    1.0200    0.7721    0.0000 C   0  0
    1.7329    0.3621    0.0000 C   0  0
    2.4473    0.7732    0.0000 C   0  0
    2.4465    1.5998    0.0000 C   0  0
    1.7252    2.0134    0.0000 C   0  0
    1.0137    1.5957    0.0000 C   0  0
    3.1592    0.3633    0.0000 C   0  0
    3.2474   -0.4561    0.0000 N   0  0
    3.9107    0.6998    0.0000 S   0  0
    4.4654    0.0859    0.0000 C   0  0
    4.0559   -0.6249    0.0000 C   0  0
    4.4666   -1.3368    0.0000 C   0  0
    5.2908   -1.3351    0.0000 C   0  0
    5.7024   -0.6156    0.0000 C   0  0
    5.2853    0.0893    0.0000 C   0  0
  4 14  1  0
  2  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  2  3  1  0
 17 21  1  0
 21 22  2  0
  5  6  2  0
  9 10  2  0
 22 25  1  0
 24 23  1  0
 23 21  1  0
 10 11  1  0
 11 12  1  0
 24 25  2  0
 12  8  2  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 10 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 29 24  1  0
M  END

><pIC50 value against TTDS00008>
5.1249387366083

><pIC50 value against TTDR00538>
5.72124639904717

$$$$

          11280715042D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    3.8667   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1417   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -4.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -2.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8042   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0917   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -4.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -4.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -5.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.0917   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.3625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8042   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -0.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6667   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0000   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
 13  9  1  0     0  0
 14  3  2  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
 17 19  2  0     0  0
 18 13  1  0     0  0
 19 21  1  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22  5  2  0     0  0
 23 25  2  0     0  0
 24 13  2  0     0  0
 25 31  1  0     0  0
 26 27  1  0     0  0
 27 18  1  0     0  0
 28 29  1  0     0  0
 29 26  1  0     0  0
 30 17  1  0     0  0
 31 21  2  0     0  0
 32 23  1  0     0  0
 33 26  1  0     0  0
 34 12  1  0     0  0
 35 28  1  0     0  0
 36 28  1  0     0  0
 37 36  1  0     0  0
 38 35  1  0     0  0
  4  3  1  0     0  0
 11  9  2  0     0  0
 20 14  1  0     0  0
 23 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.44369749923271

><pIC50 value against TTDR00538>
9.34678748622466

$$$$

          11280715042D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    0.7042   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -5.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1875   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -5.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5083   -4.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7958   -3.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6292   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -5.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -2.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -1.0292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.6375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -1.8500    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3875   -1.8375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8250   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  1  0     0  0
 12  4  2  0     0  0
 13  2  1  0     0  0
 14  5  2  0     0  0
 15 10  1  0     0  0
 16 10  1  0     0  0
 17 18  2  0     0  0
 18 20  1  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 21  7  2  0     0  0
 22 25  2  0     0  0
 23 13  2  0     0  0
 24 13  1  0     0  0
 25 27  1  0     0  0
 26 17  1  0     0  0
 27 20  2  0     0  0
 28  8  1  0     0  0
 29 22  1  0     0  0
 30 33  1  0     0  0
 31 12  1  0     0  0
 32 24  1  0     0  0
 33 32  1  0     0  0
 34 30  1  0     0  0
 35 30  1  0     0  0
 36 35  1  0     0  0
 37 34  1  0     0  0
  6  5  1  0     0  0
  2  8  2  0     0  0
 19 14  1  0     0  0
 22 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.45967052520913

><pIC50 value against TTDR00538>
6.69897000433602

$$$$

  SciTegic01161211253D

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

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDR00538>
5

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    8.3861  -18.0291    0.0000 N   0  0
    8.3849  -18.8565    0.0000 C   0  0
    9.0997  -19.2694    0.0000 N   0  0
    9.0979  -17.6164    0.0000 C   0  0
    9.8133  -18.0255    0.0000 C   0  0
    9.8136  -18.8565    0.0000 C   0  0
   10.6040  -19.1131    0.0000 N   0  0
   11.0924  -18.4406    0.0000 N   0  0
   10.6036  -17.7685    0.0000 C   0  0
   11.0137  -17.0553    0.0000 C   0  0
   11.8399  -17.0551    0.0000 C   0  0
   12.2509  -16.3406    0.0000 C   0  0
   11.8369  -15.6260    0.0000 C   0  0
   11.0077  -15.6303    0.0000 C   0  0
   10.6004  -16.3453    0.0000 C   0  0
    9.0955  -16.7914    0.0000 N   0  0
   12.2471  -14.9102    0.0000 F   0  0
   13.0759  -16.3394    0.0000 O   0  0
   10.8593  -19.8954    0.0000 C   0  0
   10.4849  -20.6306    0.0000 C   0  0
   11.2201  -21.0049    0.0000 C   0  0
   11.5944  -20.2698    0.0000 C   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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 20 21  1  0
 21 22  1  0
 22 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00008>
6.28650945690606

><pIC50 value against TTDR00538>
5.53760200210104

$$$$

  Mrv0541 04051115152D          

 39 43  0  0  0  0            999 V2000
   -0.1975   -0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -0.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -0.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -1.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -3.0213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -2.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587   -2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -3.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -2.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -3.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -4.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -4.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541   -5.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    2.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    4.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    4.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    4.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    4.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    5.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    5.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    5.3957    0.0000 C   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
  1 14  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  8  5  1  0  0  0  0
  6  7  2  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 25  2  0  0  0  0
 20 29  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  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
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 39 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.46852108295774

><pIC50 value against TTDR00538>
5.42021640338319

$$$$

          02060813472D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
   -0.1931   -8.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1943   -9.0482    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5206   -9.4610    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5188   -7.8080    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2341   -8.2172    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2376   -9.0502    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9567   -9.4615    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6771   -9.0443    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6737   -8.2113    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9499   -7.7954    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9454   -6.9704    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9091   -9.4601    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9077   -7.8085    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6220   -8.2211    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3366   -7.8088    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9097  -10.2851    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6245  -10.6970    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6218   -9.0461    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0510   -8.2215    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7656   -7.8092    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4799   -8.2218    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.1945   -7.8095    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4797   -9.0468    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6576   -6.5540    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3685   -6.9658    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0786   -6.5529    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0783   -5.7276    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3617   -5.3168    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6454   -5.7314    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9277   -5.3245    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7938   -6.9642    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7921   -5.3138    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5073   -5.7251    0.0000 C   0  0  0  0  0  0           0  0  0
 12 16  1  0     0  0
  4  1  1  0     0  0
 16 17  1  0     0  0
  5 10  1  0     0  0
 14 18  2  0     0  0
  6  7  1  0     0  0
 15 19  2  0     0  0
  7  8  2  0     0  0
 19 20  1  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
  9 10  2  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 11 24  1  0     0  0
 24 25  2  0     0  0
  2 12  1  0     0  0
  2  3  1  0     0  0
  1 13  1  0     0  0
  3  6  2  0     0  0
 24 29  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
  1  2  2  0     0  0
 26 31  2  0     0  0
 14 15  1  0     0  0
 27 32  1  0     0  0
  5  4  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.42170469487917

><pIC50 value against TTDR00538>
6.09729018703012

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   13.5652  -24.9916    0.0000 N   0  0
   13.5641  -25.8190    0.0000 C   0  0
   14.2789  -26.2319    0.0000 N   0  0
   14.2771  -24.5789    0.0000 C   0  0
   14.9925  -24.9880    0.0000 C   0  0
   14.9927  -25.8190    0.0000 C   0  0
   15.7832  -26.0756    0.0000 N   0  0
   16.2715  -25.4031    0.0000 N   0  0
   15.7828  -24.7310    0.0000 C   0  0
   16.1929  -24.0178    0.0000 C   0  0
   17.0190  -24.0176    0.0000 C   0  0
   17.4300  -23.3031    0.0000 C   0  0
   17.0161  -22.5885    0.0000 C   0  0
   16.1868  -22.5928    0.0000 C   0  0
   15.7795  -23.3078    0.0000 C   0  0
   14.2746  -23.7539    0.0000 N   0  0
   18.2550  -23.3019    0.0000 O   0  0
   17.4322  -24.7317    0.0000 F   0  0
   16.0405  -26.8606    0.0000 C   0  0
   15.5558  -27.5282    0.0000 C   0  0
   16.0409  -28.1955    0.0000 C   0  0
   16.8255  -27.9403    0.0000 C   0  0
   16.8252  -27.1154    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 11 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00008>
6.04527520902094

><pIC50 value against TTDR00538>
5.75202673363819

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
   -6.0194  -16.7625    0.0000 N   0  0
   -6.0182  -17.5898    0.0000 C   0  0
   -5.3003  -18.0027    0.0000 N   0  0
   -5.3021  -16.3497    0.0000 C   0  0
   -4.5867  -16.7588    0.0000 C   0  0
   -4.5864  -17.5899    0.0000 C   0  0
   -3.7959  -17.8457    0.0000 N   0  0
   -3.3076  -17.1740    0.0000 N   0  0
   -3.7964  -16.5018    0.0000 C   0  0
   -3.3863  -15.7887    0.0000 C   0  0
   -2.5601  -15.7884    0.0000 C   0  0
   -2.1491  -15.0740    0.0000 C   0  0
   -2.5631  -14.3593    0.0000 C   0  0
   -3.3923  -14.3636    0.0000 C   0  0
   -3.7996  -15.0786    0.0000 C   0  0
   -5.3045  -15.5247    0.0000 N   0  0
   -1.3241  -15.0728    0.0000 O   0  0
   -2.1529  -13.6435    0.0000 O   0  0
   -1.3279  -13.6408    0.0000 C   0  0
   -3.5390  -18.6299    0.0000 C   0  0
   -4.0236  -19.2976    0.0000 C   0  0
   -3.5384  -19.9648    0.0000 C   0  0
   -2.7538  -19.7095    0.0000 C   0  0
   -2.7543  -18.8845    0.0000 C   0  0
   -2.0861  -20.1941    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
 11 12  1  0
 23 25  1  0
M  END

><pIC50 value against TTDS00008>
7.25963731050576

><pIC50 value against TTDR00538>
6.56863623584101

$$$$

  SciTegic01161211233D

 31 35  0  0  0  0            999 V2000
   23.6693  -12.7955    0.0000 C   0  0
   23.6681  -13.6245    0.0000 C   0  0
   24.3843  -14.0381    0.0000 C   0  0
   25.1022  -13.6240    0.0000 C   0  0
   25.0993  -12.7919    0.0000 C   0  0
   24.3825  -12.3819    0.0000 C   0  0
   25.8136  -12.3759    0.0000 C   0  0
   26.5738  -12.7086    0.0000 N   0  0
   25.9008  -11.5528    0.0000 S   0  0
   26.7086  -11.3779    0.0000 C   0  0
   27.1221  -12.0909    0.0000 C   0  0
   27.9419  -12.0893    0.0000 C   0  0
   28.3543  -11.3762    0.0000 C   0  0
   27.9407  -10.6632    0.0000 C   0  0
   27.1147  -10.6632    0.0000 C   0  0
   22.9520  -14.0372    0.0000 N   0  0
   22.2365  -13.6233    0.0000 C   0  0
   22.2375  -12.7969    0.0000 N   0  0
   21.5228  -12.3831    0.0000 C   0  0
   20.8057  -12.7959    0.0000 N   0  0
   21.5239  -14.0379    0.0000 C   0  0
   20.8082  -13.6275    0.0000 C   0  0
   20.0971  -14.0420    0.0000 C   0  0
   20.1004  -14.8667    0.0000 C   0  0
   20.8208  -15.2752    0.0000 C   0  0
   21.5289  -14.8584    0.0000 C   0  0
   19.3879  -15.2842    0.0000 O   0  0
   20.8275  -16.1018    0.0000 O   0  0
   18.6694  -14.8756    0.0000 C   0  0
   21.5466  -16.5093    0.0000 C   0  0
   24.3801  -11.5553    0.0000 O   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
 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
  5  7  1  0
 25 28  1  0
 10 15  1  0
 27 29  1  0
 11 12  1  0
 28 30  1  0
 12 13  2  0
  6 31  1  0
M  END

><pIC50 value against TTDS00008>
5.16115090926275

><pIC50 value against TTDR00538>
5.65757731917779

$$$$

          11280715472D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    5.6917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -2.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4042   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1167   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2625   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2625   -1.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -0.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3625   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9750   -0.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2625    1.1833    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4000    1.1833    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9542   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -2.1167    0.0000 C   0  0  3  0  0  0           0  0  0
   10.6875   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1458   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7 12  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12 11  2  0     0  0
 13 18  1  0     0  0
 14  5  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17  8  1  0     0  0
 18 19  2  0     0  0
 19 11  1  0     0  0
 20 16  2  0     0  0
 21 15  2  0     0  0
 22  4  1  0     0  0
 23 16  1  0     0  0
 24 15  1  0     0  0
 25 29  1  0     0  0
 26 13  1  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 28  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 22  1  0     0  0
 33 22  1  0     0  0
 34 30  1  0     0  0
 35 29  1  0     0  0
 36 35  1  0     0  0
  6  5  2  0     0  0
 17  9  2  0     0  0
 13  7  2  0     0  0
 36 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.33724216831843

><pIC50 value against TTDR00538>
5.25963731050576

$$$$

          11280715042D 1   1.00000     0.00000     0

 42 48  0     0  0            999 V2000
   -1.0250   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0250   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5458   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -4.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6958   -0.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0542   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -6.1250    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2375   -4.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8833   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -3.5500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4833   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2375   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4708   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6458   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1917   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3958   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2833   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6833    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4708    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0625   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6625   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  9  1  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11 15  1  0     0  0
 12  4  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15 25  1  0     0  0
 16  3  2  0     0  0
 17  7  1  0     0  0
 18 12  1  0     0  0
 19 22  2  0     0  0
 20 28  1  0     0  0
 21  7  1  0     0  0
 22 20  1  0     0  0
 23 17  2  0     0  0
 24 11  1  0     0  0
 25 31  2  0     0  0
 26  6  2  0     0  0
 27 21  1  0     0  0
 28 27  2  0     0  0
 29 12  2  0     0  0
 30 36  1  0     0  0
 31 27  1  0     0  0
 32 24  1  0     0  0
 33 18  1  0     0  0
 34 18  1  0     0  0
 35 14  1  0     0  0
 36 34  1  0     0  0
 37 33  1  0     0  0
 38 32  1  0     0  0
 39 32  2  0     0  0
 40 39  1  0     0  0
 41 38  2  0     0  0
 42 40  2  0     0  0
  5  3  1  0     0  0
 13  4  2  0     0  0
 16 23  1  0     0  0
 15 20  2  0     0  0
 30 37  1  0     0  0
 19 11  1  0     0  0
 42 41  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.68824613894425

><pIC50 value against TTDR00538>
8.34678748622466

$$$$

  CDK    9/16/09,9:51

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

><pIC50 value against TTDS00008>
6.85698519974591

><pIC50 value against TTDR00538>
5.76955107862173

$$$$

  SciTegic02211115552D

 23 25  0  0  0  0            999 V2000
   16.4527   -1.9583    0.0000 C   0  0
   16.4516   -2.7857    0.0000 C   0  0
   17.1664   -3.1985    0.0000 C   0  0
   17.1646   -1.5455    0.0000 C   0  0
   17.8800   -1.9547    0.0000 C   0  0
   17.8807   -2.7815    0.0000 C   0  0
   18.5960   -3.1925    0.0000 N   0  0
   19.3111   -2.7777    0.0000 C   0  0
   19.3063   -1.9477    0.0000 N   0  0
   18.5904   -1.5405    0.0000 C   0  0
   18.5860   -0.7155    0.0000 O   0  0
   19.2983   -0.2992    0.0000 C   0  0
   20.0103   -0.7114    0.0000 C   0  0
   20.7221   -0.2958    0.0000 C   0  0
   20.7182    0.5301    0.0000 C   0  0
   19.9965    0.9386    0.0000 C   0  0
   19.2877    0.5207    0.0000 C   0  0
   15.7382   -1.5460    0.0000 O   0  0
   15.7368   -3.1976    0.0000 O   0  0
   15.0238   -1.9586    0.0000 C   0  0
   21.4386   -0.7048    0.0000 F   0  0
   15.0240   -2.7836    0.0000 C   0  0
   21.4299    0.9473    0.0000 Br  0  0
 10 11  1  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
  1 18  1  0
  8  9  1  0
  2 19  1  0
 19 22  1  0
  4  1  1  0
 18 20  1  0
  9 10  2  0
 14 21  1  0
 10  5  1  0
 15 23  1  0
M  END

><pIC50 value against TTDS00008>
6.22184874961636

><pIC50 value against TTDR00538>
5.22914798835786

$$$$

  SciTegic06011109532D

 39 43  0  0  0  0            999 V2000
   -6.0723    0.1328    0.0000 C   0  0
   -6.0736   -0.6939    0.0000 N   0  0
   -4.6461    0.1368    0.0000 C   0  0
   -5.3633    0.5451    0.0000 C   0  0
   -4.6429   -0.6933    0.0000 C   0  0
   -5.3627   -1.1073    0.0000 C   0  0
   -5.3640   -1.9332    0.0000 N   0  0
   -4.6472   -2.3512    0.0000 C   0  0
   -3.9273   -1.9371    0.0000 C   0  0
   -3.9244   -1.1050    0.0000 C   0  0
   -4.6497   -3.1752    0.0000 O   0  0
   -3.9344    0.5524    0.0000 O   0  0
   -3.2186    0.1438    0.0000 C   0  0
   -3.2172   -0.6789    0.0000 C   0  0
   -2.5023   -1.0873    0.0000 C   0  0
   -2.5119    0.5614    0.0000 C   0  0
   -1.7965    0.1566    0.0000 C   0  0
   -1.7855   -0.6730    0.0000 C   0  0
   -1.0656   -1.0759    0.0000 C   0  0
   -0.3519   -0.6539    0.0000 C   0  0
   -0.3630    0.1756    0.0000 C   0  0  2  0  0  0
   -1.0876    0.5832    0.0000 C   0  0
    0.3456    0.5964    0.0000 N   0  0
    1.0643    0.1932    0.0000 C   0  0
    1.7729    0.6139    0.0000 C   0  0
    1.0744   -0.6309    0.0000 O   0  0
    2.4911    0.2073    0.0000 C   0  0
    3.1977    0.6245    0.0000 C   0  0
    3.1918    1.4490    0.0000 C   0  0
    2.4733    1.8544    0.0000 C   0  0
    1.7606    1.4354    0.0000 C   0  0
    3.9148    0.2185    0.0000 C   0  0
    3.9217   -0.6055    0.0000 F   0  0
    4.6250    0.6366    0.0000 F   0  0
    4.6240   -0.1923    0.0000 F   0  0
    2.4660    2.6785    0.0000 C   0  0
    3.1760    3.0929    0.0000 N   0  0
    3.1721    3.9170    0.0000 C   0  0
    3.8916    2.6844    0.0000 C   0  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5  6  2  0
 21 23  1  6
  8 11  2  0
 23 24  1  0
  2  6  1  0
 24 25  1  0
  3 12  1  0
 24 26  2  0
 25 27  2  0
 12 13  1  0
  5  3  1  0
 13 14  2  0
  1  2  2  0
 25 31  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 14 15  1  0
 28 32  1  0
 15 18  2  0
 32 33  1  0
  3  4  2  0
 32 34  1  0
 17 16  2  0
 32 35  1  0
 16 13  1  0
 30 36  1  0
 17 18  1  0
 36 37  1  0
  4  1  1  0
 37 38  1  0
  5 10  1  0
 37 39  1  0
M  END

><pIC50 value against TTDS00008>
7.22914798835786

><pIC50 value against TTDR00538>
5.30980391997149

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   13.5417  -11.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0542  -11.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667  -14.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1542  -14.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5417  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4542  -13.8250    0.0000 N   0  0  3  0  0  0           0  0  0
   14.0500  -10.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0167  -11.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5792  -11.4167    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0167  -12.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5667  -10.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5042  -11.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417  -14.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5042  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9375  -14.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5542   -9.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0625  -12.3250    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0750   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5792  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0917  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4625  -13.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6000   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0292   -9.3250    0.0000 F   0  0  0  0  0  0           0  0  0
   11.9792  -12.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9792  -11.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1167   -9.3042    0.0000 Br  0  0  0  0  0  0           0  0  0
   11.9792  -12.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4667  -11.4292    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  1  1  0     0  0
  6 21  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 15  2  0     0  0
 14 12  2  0     0  0
 15  6  1  0     0  0
 16 11  1  0     0  0
 17  5  1  0     0  0
 18 16  2  0     0  0
 19 17  2  0     0  0
 20 11  2  0     0  0
 21 28  1  0     0  0
 22 25  2  0     0  0
 23 16  1  0     0  0
 24 14  1  0     0  0
 25 20  1  0     0  0
 26 12  1  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 10 14  1  0     0  0
 19  9  1  0     0  0
 18 22  1  0     0  0
  4 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDR00538>
7.30102999566398

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    3.5157  -15.5730    0.0000 N   0  0
    3.5146  -16.4005    0.0000 C   0  0
    4.2295  -16.8134    0.0000 N   0  0
    4.2277  -15.1602    0.0000 C   0  0
    4.9432  -15.5694    0.0000 C   0  0
    4.9434  -16.4005    0.0000 C   0  0
    5.7340  -16.6572    0.0000 N   0  0
    6.2224  -15.9846    0.0000 N   0  0
    5.7336  -15.3124    0.0000 C   0  0
    6.1467  -17.3709    0.0000 C   0  0
    5.7341  -18.0855    0.0000 C   0  0
    6.9718  -17.3708    0.0000 C   0  0
    4.2252  -14.3351    0.0000 N   0  0
    5.9839  -14.5285    0.0000 C   0  0
    6.7685  -14.2732    0.0000 N   0  0
    5.4987  -13.8611    0.0000 C   0  0
    5.9833  -13.1934    0.0000 C   0  0
    6.7652  -13.4504    0.0000 C   0  0
    7.3766  -12.9023    0.0000 C   0  0
    7.2074  -12.0971    0.0000 C   0  0
    6.4213  -11.8430    0.0000 C   0  0
    5.8132  -12.3928    0.0000 C   0  0
    6.2484  -11.0362    0.0000 O   0  0
 10 11  1  0
 10 12  1  0
  2  3  1  0
  4 13  1  0
 14 15  1  0
  3  6  2  0
  1  2  2  0
  5  4  2  0
 15 18  1  0
 17 16  1  0
 16 14  2  0
  9 14  1  0
  6  7  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  7 10  1  0
 21 22  2  0
 22 17  1  0
  5  6  1  0
 21 23  1  0
M  END

><pIC50 value against TTDS00008>
5.82390874094432

><pIC50 value against TTDR00538>
5.35654732351381

$$$$

  CDK    9/16/09,10:7

 22 25  0  0  0  0  0  0  0  0999 V2000
   -5.2803    0.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694   -0.7584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539    0.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -0.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    0.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    3.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -1.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074   -2.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -2.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -2.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752    1.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.30102999566398

><pIC50 value against TTDR00538>
6.30102999566398

$$$$

  SciTegic07111214002D

 36 39  0  0  0  0            999 V2000
   20.6756    0.6823    0.0000 Cl  0  0
   16.2587    0.5202    0.0000 N   0  0
   15.4738    1.6067    0.0000 C   0  0
   14.7609    2.0175    0.0000 C   0  0
   14.0480    1.6067    0.0000 C   0  0
   14.0480    0.7811    0.0000 C   0  0
   14.7609    0.3660    0.0000 C   0  0
   15.4738    0.7811    0.0000 C   0  0
   13.3310    2.0175    0.0000 O   0  0
   12.6141    1.6067    0.0000 C   0  0
   11.8969    2.0175    0.0000 C   0  0
   11.1840    1.6067    0.0000 C   0  0
   10.4670    2.0175    0.0000 C   0  0
    9.7541    1.6067    0.0000 C   0  0
    9.7541    0.7811    0.0000 C   0  0
   10.4670    0.3660    0.0000 C   0  0
   11.1840    0.7811    0.0000 C   0  0
    9.0413    0.3660    0.0000 O   0  0
   16.2574   -0.3058    0.0000 C   0  0
   15.5457   -0.7162    0.0000 C   0  0
   14.8301   -0.3050    0.0000 C   0  0
   14.1144   -0.7155    0.0000 C   0  0
   13.3989   -0.3042    0.0000 C   0  0
   12.6831   -0.7147    0.0000 C   0  0
   11.9697   -0.3003    0.0000 C   0  0
   11.2543   -0.7102    0.0000 C   0  0
   11.2534   -1.5367    0.0000 C   0  0
   11.9739   -1.9519    0.0000 C   0  0
   12.6863   -1.5357    0.0000 C   0  0
   16.2593    1.8582    0.0000 C   0  0
   16.7436    1.1886    0.0000 C   0  0
   17.5596    1.2713    0.0000 C   0  0
   17.8975    2.0226    0.0000 C   0  0
   17.4174    2.6920    0.0000 C   0  0
   16.5951    2.6104    0.0000 C   0  0
   17.7560    3.4406    0.0000 N   0  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
  9 10  1  0
 15 18  1  0
  5  9  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 31  1  0
 22 23  1  0
 30  3  1  0
 23 24  1  0
  3  4  1  0
 24 25  2  0
  4  5  2  0
 25 26  1  0
  5  6  1  0
 26 27  2  0
  6  7  2  0
 27 28  1  0
  7  8  1  0
 28 29  2  0
 29 24  1  0
 30 31  2  0
  2  8  1  0
  3  8  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 14 15  1  0
 34 36  1  0
M  END

><pIC50 value against TTDS00008>
5.98296666070122

><pIC50 value against TTDR00538>
6.0087739243075

$$$$

  Mrv0541 04051115152D          

 24 28  0  0  0  0            999 V2000
    2.0359    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    2.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    3.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.9311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    0.7595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059    0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128    0.0451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -1.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -1.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   -0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -1.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.7109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 15  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 24 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 18 22  2  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  2  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDR00538>
6.58502665202918

$$$$

  SciTegic01161211233D

 29 33  0  0  0  0            999 V2000
    4.8770  -24.3214    0.0000 C   0  0
    4.8654  -25.1494    0.0000 C   0  0
    5.5757  -25.5718    0.0000 C   0  0
    6.2981  -25.1670    0.0000 C   0  0
    6.3056  -24.3357    0.0000 C   0  0
    5.5947  -23.9171    0.0000 C   0  0
    7.0245  -23.9289    0.0000 C   0  0
    7.7797  -24.2709    0.0000 N   0  0
    7.1219  -23.1078    0.0000 S   0  0
    7.9312  -22.9431    0.0000 C   0  0
    8.3354  -23.6607    0.0000 C   0  0
    9.1544  -23.6694    0.0000 C   0  0
    9.5754  -22.9621    0.0000 C   0  0
    9.1711  -22.2445    0.0000 C   0  0
    8.3459  -22.2341    0.0000 C   0  0
    4.1448  -25.5529    0.0000 N   0  0
    3.4351  -25.1305    0.0000 C   0  0
    3.4465  -24.3048    0.0000 N   0  0
    2.7376  -23.8823    0.0000 C   0  0
    2.0160  -24.2858    0.0000 N   0  0
    5.6027  -23.0912    0.0000 O   0  0
    6.3217  -22.6852    0.0000 C   0  0
    2.7170  -25.5345    0.0000 C   0  0
    2.0081  -25.1168    0.0000 C   0  0
    1.3917  -25.6618    0.0000 N   0  0
    1.7196  -26.4166    0.0000 C   0  0
    2.7492  -23.0566    0.0000 O   0  0
    3.4700  -22.6535    0.0000 C   0  0
    2.5388  -26.3377    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
 20 24  1  0
 23 17  1  0
  9  7  1  0
  6 21  1  0
 10 11  2  0
 21 22  1  0
 23 24  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
 24 25  1  0
 25 26  1  0
 26 29  2  0
 29 23  1  0
  5  7  1  0
 19 27  1  0
 10 15  1  0
 27 28  1  0
M  END

><pIC50 value against TTDS00008>
6.01772876696043

><pIC50 value against TTDR00538>
5.29242982390206

$$$$

  SciTegic12131016252D

 26 29  0  0  0  0            999 V2000
    0.8694   -6.0375    0.0000 N   0  0
    0.8682   -6.8648    0.0000 C   0  0
    1.5831   -7.2777    0.0000 N   0  0
    1.5812   -5.6247    0.0000 C   0  0
    2.2966   -6.0338    0.0000 C   0  0
    2.2969   -6.8649    0.0000 C   0  0
    3.0874   -7.1207    0.0000 N   0  0
    3.5757   -6.4490    0.0000 N   0  0
    3.0869   -5.7768    0.0000 C   0  0
    3.4971   -5.0637    0.0000 C   0  0
    4.3232   -5.0634    0.0000 C   0  0
    4.7342   -4.3490    0.0000 C   0  0
    4.3203   -3.6343    0.0000 C   0  0
    3.4910   -3.6386    0.0000 C   0  0
    3.0837   -4.3536    0.0000 C   0  0
    1.5788   -4.7997    0.0000 N   0  0
    5.5592   -4.3478    0.0000 O   0  0
    4.7304   -2.9185    0.0000 O   0  0
    5.5554   -2.9158    0.0000 C   0  0
    5.9728   -5.0616    0.0000 C   0  0
    5.9656   -2.2000    0.0000 C   0  0
    3.3443   -7.9049    0.0000 C   0  0
    2.8597   -8.5726    0.0000 C   0  0
    3.3450   -9.2398    0.0000 C   0  0
    4.1295   -8.9845    0.0000 C   0  0
    4.1290   -8.1595    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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
 19 21  1  0
 22 23  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
  7 22  1  0
M  END

><pIC50 value against TTDS00008>
5.68402965454308

><pIC50 value against TTDR00538>
5.85387196432176

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   -5.4931    0.8125    0.0000 N   0  0
   -5.4943   -0.0148    0.0000 C   0  0
   -4.7794   -0.4277    0.0000 N   0  0
   -4.7812    1.2253    0.0000 C   0  0
   -4.0659    0.8162    0.0000 C   0  0
   -4.0656   -0.0149    0.0000 C   0  0
   -3.2751   -0.2715    0.0000 N   0  0
   -2.7868    0.4010    0.0000 N   0  0
   -3.2756    1.0732    0.0000 C   0  0
   -2.8654    1.7863    0.0000 C   0  0
   -2.0393    1.7866    0.0000 C   0  0
   -1.6283    2.5010    0.0000 C   0  0
   -2.0422    3.2157    0.0000 C   0  0
   -2.8715    3.2114    0.0000 C   0  0
   -3.2788    2.4964    0.0000 C   0  0
   -4.7837    2.0503    0.0000 N   0  0
   -0.8033    2.5022    0.0000 O   0  0
   -3.2879    3.9236    0.0000 F   0  0
   -3.0200   -1.0560    0.0000 C   0  0
   -3.5719   -1.6693    0.0000 C   0  0
   -2.2130   -1.2273    0.0000 C   0  0
  5  6  1  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 14 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00008>
7.03151705144607

><pIC50 value against TTDR00538>
6.23957751657679

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
    0.6861  -25.4875    0.0000 N   0  0
    0.6849  -26.3148    0.0000 C   0  0
    1.3997  -26.7277    0.0000 N   0  0
    1.3979  -25.0747    0.0000 C   0  0
    2.1133  -25.4838    0.0000 C   0  0
    2.1136  -26.3149    0.0000 C   0  0
    2.9041  -26.5707    0.0000 N   0  0
    3.3924  -25.8990    0.0000 N   0  0
    2.9036  -25.2268    0.0000 C   0  0
    3.3137  -24.5137    0.0000 C   0  0
    4.1399  -24.5134    0.0000 C   0  0
    4.5509  -23.7990    0.0000 C   0  0
    4.1369  -23.0843    0.0000 C   0  0
    3.3077  -23.0886    0.0000 C   0  0
    2.9004  -23.8036    0.0000 C   0  0
    1.3955  -24.2497    0.0000 N   0  0
    4.5471  -22.3685    0.0000 Cl  0  0
    5.3759  -23.7978    0.0000 O   0  0
    3.3046  -27.2920    0.0000 C   0  0
    4.1295  -27.3057    0.0000 C   0  0
    4.5276  -28.0274    0.0000 C   0  0
    5.3488  -28.0431    0.0000 C   0  0
    5.7771  -27.3375    0.0000 C   0  0
    5.3778  -26.6145    0.0000 N   0  0
    4.5504  -26.5970    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  0
  9  5  1  0
 19 20  1  0
 20 21  1  0
  4  1  1  0
  5  6  1  0
 10 11  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
M  END

><pIC50 value against TTDS00008>
5.14508697769215

><pIC50 value against TTDR00538>
5.5654310959658

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   12.6986  -18.9166    0.0000 N   0  0
   12.6974  -19.7440    0.0000 C   0  0
   13.4122  -20.1569    0.0000 N   0  0
   13.4104  -18.5039    0.0000 C   0  0
   14.1258  -18.9130    0.0000 C   0  0
   14.1261  -19.7440    0.0000 C   0  0
   14.9166  -19.9999    0.0000 N   0  0
   15.4049  -19.3281    0.0000 N   0  0
   14.9161  -18.6560    0.0000 C   0  0
   15.3262  -17.9428    0.0000 C   0  0
   16.1524  -17.9426    0.0000 C   0  0
   16.5634  -17.2281    0.0000 C   0  0
   16.1494  -16.5135    0.0000 C   0  0
   15.3202  -16.5178    0.0000 C   0  0
   14.9129  -17.2328    0.0000 C   0  0
   13.4080  -17.6789    0.0000 N   0  0
   16.5596  -15.7977    0.0000 Cl  0  0
   17.3884  -17.2269    0.0000 O   0  0
   15.3171  -20.7211    0.0000 C   0  0
   16.1420  -20.7349    0.0000 C   0  0
   16.6169  -21.4090    0.0000 N   0  0
   17.4056  -21.1672    0.0000 C   0  0
   17.4194  -20.3423    0.0000 C   0  0
   16.6391  -20.0744    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  0
  9  5  1  0
 19 20  1  0
 20 21  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END

><pIC50 value against TTDS00008>
5.50584540598156

><pIC50 value against TTDR00538>
5.02779716162094

$$$$

  SciTegic01161211243D

 28 32  0  0  0  0            999 V2000
   14.1308   -6.0495    0.0000 C   0  0
   14.1297   -6.8785    0.0000 C   0  0
   14.8459   -7.2922    0.0000 C   0  0
   15.5637   -6.8781    0.0000 C   0  0
   15.5609   -6.0458    0.0000 C   0  0
   14.8441   -5.6359    0.0000 C   0  0
   16.2753   -5.6298    0.0000 C   0  0
   17.0355   -5.9626    0.0000 N   0  0
   16.3624   -4.8068    0.0000 S   0  0
   17.1702   -4.6317    0.0000 C   0  0
   17.5839   -5.3448    0.0000 C   0  0
   18.4037   -5.3432    0.0000 C   0  0
   18.8161   -4.6301    0.0000 C   0  0
   18.4025   -3.9170    0.0000 C   0  0
   17.5764   -3.9170    0.0000 C   0  0
   13.4135   -7.2913    0.0000 N   0  0
   12.6978   -6.8774    0.0000 C   0  0
   12.6989   -6.0508    0.0000 N   0  0
   11.9842   -5.6370    0.0000 C   0  0
   11.2670   -6.0498    0.0000 N   0  0
   14.8416   -4.8093    0.0000 Cl  0  0
   11.9873   -7.2884    0.0000 C   0  0
   11.2696   -6.8816    0.0000 C   0  0
   10.5606   -7.2996    0.0000 C   0  0
   10.5680   -8.1244    0.0000 C   0  0
   11.2904   -8.5293    0.0000 C   0  0
   11.9965   -8.1088    0.0000 C   0  0
    9.8567   -8.5455    0.0000 Cl  0  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 23  1  0
 22 17  1  0
  9  7  1  0
  6 21  1  0
 10 11  2  0
  4  5  1  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
  1  2  2  0
 26 27  1  0
 27 22  2  0
  5  7  1  0
 25 28  1  0
M  END

><pIC50 value against TTDS00008>
6.22184874961636

><pIC50 value against TTDR00538>
6.09691001300806

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    7.8707    0.5463    0.0000 N   0  0
    7.8696   -0.2817    0.0000 C   0  0
    8.5849   -0.6949    0.0000 N   0  0
    8.5831    0.9593    0.0000 C   0  0
    9.2990    0.5499    0.0000 C   0  0
    9.2992   -0.2817    0.0000 C   0  0
   10.0923   -0.5363    0.0000 N   0  0
   10.5789    0.1345    0.0000 N   0  0
   10.0899    0.8071    0.0000 C   0  0
   10.5003    1.5208    0.0000 C   0  0
   11.3270    1.5210    0.0000 C   0  0
   10.4942    2.9468    0.0000 C   0  0
   10.0866    2.2313    0.0000 C   0  0
    8.5806    1.7849    0.0000 N   0  0
   10.5140   -1.2461    0.0000 C   0  0
   10.1102   -1.9661    0.0000 C   0  0
   11.3395   -1.2357    0.0000 C   0  0
   11.3243    2.9501    0.0000 C   0  0
   11.7348    2.2349    0.0000 C   0  0
   12.5420    2.4044    0.0000 C   0  0
   12.6302    3.2245    0.0000 N   0  0
   11.8775    3.5616    0.0000 N   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDS00008>
6.53017798402184

><pIC50 value against TTDR00538>
5.95860731484178

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   -6.0402  -25.6416    0.0000 N   0  0
   -6.0391  -26.4690    0.0000 C   0  0
   -5.3211  -26.8819    0.0000 N   0  0
   -5.3229  -25.2289    0.0000 C   0  0
   -4.6075  -25.6380    0.0000 C   0  0
   -4.6073  -26.4690    0.0000 C   0  0
   -3.8160  -26.7239    0.0000 N   0  0
   -3.3285  -26.0531    0.0000 N   0  0
   -3.8172  -25.3810    0.0000 C   0  0
   -3.4071  -24.6678    0.0000 C   0  0
   -2.5810  -24.6676    0.0000 C   0  0
   -2.1700  -23.9531    0.0000 C   0  0
   -2.5839  -23.2385    0.0000 C   0  0
   -3.4132  -23.2428    0.0000 C   0  0
   -3.8205  -23.9578    0.0000 C   0  0
   -5.3254  -24.4039    0.0000 N   0  0
   -3.4046  -27.4390    0.0000 C   0  0
   -3.8182  -28.1529    0.0000 C   0  0
   -2.5796  -27.4403    0.0000 C   0  0
   -2.1737  -22.5227    0.0000 C   0  0
   -2.5886  -21.8096    0.0000 O   0  0
   -1.3450  -23.9519    0.0000 F   0  0
   -3.8296  -22.5306    0.0000 F   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  2  0
  5  6  1  0
 12 22  1  0
 10 11  2  0
 14 23  1  0
M  END

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDR00538>
5

$$$$

  SciTegic12131016252D

 29 31  0  0  0  0            999 V2000
   10.7361   -0.8416    0.0000 N   0  0
   10.7349   -1.6690    0.0000 C   0  0
   11.4497   -2.0819    0.0000 N   0  0
   11.4479   -0.4289    0.0000 C   0  0
   12.1633   -0.8380    0.0000 C   0  0
   12.1636   -1.6690    0.0000 C   0  0
   12.9540   -1.9256    0.0000 N   0  0
   13.4424   -1.2531    0.0000 N   0  0
   12.9536   -0.5810    0.0000 C   0  0
   13.3637    0.1322    0.0000 C   0  0
   14.1899    0.1324    0.0000 C   0  0
   14.6009    0.8469    0.0000 C   0  0
   14.1869    1.5615    0.0000 C   0  0
   13.3577    1.5572    0.0000 C   0  0
   12.9504    0.8422    0.0000 C   0  0
   13.3666   -2.6392    0.0000 C   0  0
   12.9542   -3.3537    0.0000 C   0  0
   14.1916   -2.6392    0.0000 C   0  0
   11.4455    0.3961    0.0000 N   0  0
   14.5971    2.2773    0.0000 N   0  0
   15.4221    2.2800    0.0000 C   0  0
   15.8322    2.9959    0.0000 O   0  0
   15.8369    1.5669    0.0000 O   0  0
   16.6572    2.9986    0.0000 C   0  0
   17.0674    3.7144    0.0000 C   0  0
   17.0721    2.2855    0.0000 C   0  0
   17.4792    3.0000    0.0000 C   0  0
   15.4259    0.8481    0.0000 O   0  0
   15.8394    0.1342    0.0000 C   0  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  7 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  1  0
  8  9  2  0
  4 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  2  0
 22 24  1  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 24 26  1  0
 12 13  2  0
 24 27  1  0
  3  6  2  0
 12 28  1  0
 13 14  1  0
 28 29  1  0
M  END

><pIC50 value against TTDS00008>
5.65169513695184

><pIC50 value against TTDR00538>
6.76955107862173

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
    1.1861    1.6209    0.0000 N   0  0
    1.1849    0.7935    0.0000 C   0  0
    1.8997    0.3806    0.0000 N   0  0
    1.8979    2.0336    0.0000 C   0  0
    2.6133    1.6245    0.0000 C   0  0
    2.6136    0.7935    0.0000 C   0  0
    3.4060    0.5391    0.0000 N   0  0
    3.8924    1.2094    0.0000 N   0  0
    3.4036    1.8815    0.0000 C   0  0
    3.8137    2.5947    0.0000 C   0  0
    3.8077    4.0219    0.0000 C   0  0
    3.4004    3.3047    0.0000 C   0  0
    1.8955    2.8586    0.0000 N   0  0
    4.6371    4.0270    0.0000 C   0  0
    5.0475    3.3083    0.0000 C   0  0
    4.6420    2.5967    0.0000 C   0  0
    5.1934    1.9911    0.0000 C   0  0
    5.9399    2.3285    0.0000 C   0  0
    5.8495    3.1425    0.0000 N   0  0
    3.6619   -0.2444    0.0000 C   0  0
    3.1784   -0.9128    0.0000 C   0  0
    3.6647   -1.5793    0.0000 C   0  0
    4.4488   -1.3227    0.0000 C   0  0
    4.4470   -0.4977    0.0000 C   0  0
 11 12  2  0
 12 10  1  0
  9 10  1  0
  2  3  1  0
  4 13  1  0
 14 15  2  0
  3  6  2  0
 15 16  1  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
 10 16  2  0
  5  6  1  0
 14 11  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00008>
5.3840499483436

><pIC50 value against TTDR00538>
5.85387196432176

$$$$

  Mrv0541 04051115152D          

 28 32  0  0  0  0            999 V2000
    1.9127    0.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -0.7669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -2.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983   -0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -1.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   -2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -3.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   -3.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -3.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587    0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    1.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032    1.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    2.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    2.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    2.1850    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  7  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6  8  1  0  0  0  0
  7  6  2  0  0  0  0
  7 15  1  0  0  0  0
  9  8  1  0  0  0  0
 14  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  2  0  0  0  0
 16 21  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  0  0  0  0
 19 22  1  0  0  0  0
 21 20  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 23 28  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 27 28  2  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.80410034759077

><pIC50 value against TTDR00538>
5.49485002168009

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    4.1527  -10.9041    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1516  -11.7315    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8664  -12.1444    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8646  -10.4914    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5800  -10.9005    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5807  -11.7273    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2960  -12.1383    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0111  -11.7235    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0063  -10.8936    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2904  -10.4863    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2860   -9.6614    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7158  -10.4760    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4277  -10.0591    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9983   -9.2451    0.0000 C   0  0  2  0  0  0           0  0  0
    7.8206   -9.2415    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4043   -8.5293    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3989   -7.7043    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1160   -7.2861    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1110   -6.4619    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3933   -6.0532    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -6.4747    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6877   -7.2976    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4382  -10.4918    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4380   -9.6668    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7234   -9.2545    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4368  -12.1434    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7226  -11.7304    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0090   -9.6671    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2945   -9.2548    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2993   -8.4296    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5888   -8.0173    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1280   -8.4265    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1298   -9.2524    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5853   -9.6693    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  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 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  2 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 25 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.2518119729938

><pIC50 value against TTDR00538>
7.2839966563652

$$$$

  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 TTDS00008>
6.29242982390206

><pIC50 value against TTDR00538>
9

$$$$

  SciTegic12131016252D

 31 35  0  0  0  0            999 V2000
   15.7527   -0.7625    0.0000 N   0  0
   15.7516   -1.5898    0.0000 C   0  0
   16.4664   -2.0027    0.0000 N   0  0
   16.4646   -0.3497    0.0000 C   0  0
   17.1800   -0.7588    0.0000 C   0  0
   17.1802   -1.5899    0.0000 C   0  0
   17.9727   -1.8443    0.0000 N   0  0
   18.4590   -1.1740    0.0000 N   0  0
   17.9703   -0.5018    0.0000 C   0  0
   18.3804    0.2113    0.0000 C   0  0
   19.2065    0.2116    0.0000 C   0  0
   18.3743    1.6364    0.0000 C   0  0
   17.9670    0.9214    0.0000 C   0  0
   16.4621    0.4753    0.0000 N   0  0
   19.2038    1.6397    0.0000 C   0  0
   19.6141    0.9250    0.0000 C   0  0
   20.4207    1.0944    0.0000 C   0  0
   20.5088    1.9139    0.0000 C   0  0
   19.7577    2.2518    0.0000 N   0  0
   19.3401    2.9633    0.0000 C   0  0
   19.7475    3.6807    0.0000 O   0  0
   18.5151    2.9574    0.0000 O   0  0
   19.3299    4.3995    0.0000 C   0  0
   19.7373    5.1154    0.0000 C   0  0
   18.5050    4.3887    0.0000 C   0  0
   18.8673    5.0853    0.0000 C   0  0
   18.2322   -2.6304    0.0000 C   0  0
   17.7488   -3.2988    0.0000 C   0  0
   18.2351   -3.9653    0.0000 C   0  0
   19.0192   -3.7087    0.0000 C   0  0
   19.0174   -2.8837    0.0000 C   0  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 23 24  1  0
 23 25  1  0
 15 12  1  0
 23 26  1  0
 27 28  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
  7 27  1  0
M  END

><pIC50 value against TTDS00008>
6.07572071393812

><pIC50 value against TTDR00538>
6.40782324260413

$$$$

  SciTegic07061118172D

 30 34  0  0  0  0            999 V2000
   13.9086  -22.0369    0.0000 N   0  0
   13.9074  -22.8637    0.0000 C   0  0
   14.6217  -23.2763    0.0000 C   0  0
   14.6199  -21.6245    0.0000 C   0  0
   15.3346  -22.0333    0.0000 C   0  0
   15.3349  -22.8637    0.0000 N   0  0
   16.1248  -23.1201    0.0000 C   0  0
   16.6127  -22.4481    0.0000 N   0  0
   16.1243  -21.7765    0.0000 C   0  0
   16.3818  -23.9080    0.0000 C   0  0  2  0  0  0
   14.6174  -20.8002    0.0000 N   0  0
   16.3827  -20.9930    0.0000 C   0  0
   17.1640  -20.7417    0.0000 N   0  0
   15.8964  -20.3238    0.0000 C   0  0
   16.3840  -19.6584    0.0000 C   0  0
   17.1668  -19.9167    0.0000 C   0  0
   17.7798  -19.3685    0.0000 C   0  0
   17.6114  -18.5618    0.0000 C   0  0
   16.8244  -18.3062    0.0000 C   0  0
   16.2147  -18.8562    0.0000 C   0  0
   15.8248  -24.5204    0.0000 C   0  0
   16.0788  -25.3054    0.0000 C   0  0
   16.8890  -25.4809    0.0000 C   0  0  2  0  0  0
   17.4449  -24.8650    0.0000 C   0  0
   17.1905  -24.0735    0.0000 C   0  0
   17.1417  -26.2656    0.0000 C   0  0
   16.5886  -26.8768    0.0000 N   0  0
   16.8413  -27.6614    0.0000 C   0  0
   16.2882  -28.2727    0.0000 C   0  0
   17.6472  -27.8349    0.0000 O   0  0
 15 14  1  0
 14 12  2  0
  1  2  1  0
  5  4  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  9  5  2  0
 19 20  2  0
 20 15  1  0
 10 21  1  0
  4  1  2  0
 10  7  1  1
  5  6  1  0
  4 11  1  0
 10 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  9 12  1  0
 23 26  1  6
 12 13  1  0
 26 27  1  0
  2  3  2  0
 27 28  1  0
  3  6  1  0
 28 29  1  0
 13 16  1  0
 28 30  2  0
M  END

><pIC50 value against TTDS00008>
5.37571790416433

><pIC50 value against TTDR00538>
5.44611697335613

$$$$

          11280715052D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    2.6792   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1625   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -2.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1792   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -4.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4667   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1792   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8917   -1.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1792   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -3.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8917   -2.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3292   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000    0.4458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.6125   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -0.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8042   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7 12  1  0     0  0
  8  2  2  0     0  0
  9 10  1  0     0  0
 10  1  2  0     0  0
 11  9  1  0     0  0
 12  4  1  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
 15  3  2  0     0  0
 16  8  1  0     0  0
 17  8  1  0     0  0
 18 28  1  0     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21 22  2  0     0  0
 22 24  1  0     0  0
 23 16  2  0     0  0
 24 17  1  0     0  0
 25  6  2  0     0  0
 26 12  2  0     0  0
 27 30  2  0     0  0
 28 20  1  0     0  0
 29 19  1  0     0  0
 30 32  1  0     0  0
 31 21  1  0     0  0
 32 24  2  0     0  0
 33 27  1  0     0  0
 34 14  1  0     0  0
 35 28  1  0     0  0
 36 29  1  0     0  0
  5  3  1  0     0  0
 13  4  2  0     0  0
 23 15  1  0     0  0
 27 21  1  0     0  0
 18 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.78781239559604

><pIC50 value against TTDR00538>
8.22914798835786

$$$$

  SciTegic12111210002D

 29 31  0  0  0  0            999 V2000
    0.1167    0.0708    0.0000 C   0  0
    0.8292    0.4833    0.0000 C   0  0
    0.1167   -0.7542    0.0000 C   0  0
   -0.5958    0.4833    0.0000 C   0  0
    1.5417    0.0625    0.0000 N   0  0
   -0.5958   -1.1667    0.0000 C   0  0
    0.8375    1.3000    0.0000 N   0  0
   -1.3000    0.0708    0.0000 C   0  0
   -1.3000   -0.7542    0.0000 C   0  0
    3.6917    1.2958    0.0000 C   0  0
    0.8250   -1.1750    0.0000 N   0  0
    4.4042    0.8833    0.0000 C   0  0
    1.5417   -0.7625    0.0000 C   0  0
    1.5542    1.7125    0.0000 C   0  0
    2.9792    1.7083    0.0000 C   0  0
    2.2542    1.3000    0.0000 C   0  0
   -2.0208    0.4833    0.0000 O   0  0
   -2.0208   -1.1750    0.0000 O   0  0
    2.2542    2.9458    0.0000 C   0  0
   -2.7250   -3.2375    0.0000 O   0  0
   -4.1625    0.0708    0.0000 O   0  0
    1.5500    2.5375    0.0000 C   0  0
    2.9792    2.5333    0.0000 C   0  0
   -2.0208   -2.0000    0.0000 C   0  0
   -2.7375    0.0708    0.0000 C   0  0
   -2.7333   -2.4125    0.0000 C   0  0
   -3.4500    0.4833    0.0000 C   0  0
   -4.1625   -0.7542    0.0000 C   0  0
   -2.0125   -3.6417    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  1  1  0
  5  2  2  0
  6  3  1  0
  7  2  1  0
  8  4  2  0
  9  8  1  0
 10 15  1  0
 11  3  1  0
 12 10  3  0
 13 11  2  0
 14  7  1  0
 15 16  1  0
 16 14  2  0
 17  8  1  0
 18  9  1  0
 19 22  2  0
 20 26  1  0
 21 27  1  0
 22 14  1  0
 23 19  1  0
 24 18  1  0
 25 17  1  0
 26 24  1  0
 27 25  1  0
 28 21  1  0
 29 20  1  0
  6  9  2  0
  5 13  1  0
 15 23  2  0
M  END

><pIC50 value against TTDS00008>
6.08618614761628

><pIC50 value against TTDR00538>
9.69897000433602

$$$$

          11280714502D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    4.3500  -15.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667  -14.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500  -15.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625  -14.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292  -14.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875  -15.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292  -16.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792  -13.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125  -15.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125  -15.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667  -13.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667  -16.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8792  -13.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917  -15.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000  -14.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042  -13.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417  -13.0667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4125  -13.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917  -14.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917  -16.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292  -13.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2667  -17.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917  -16.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667  -16.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750  -15.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500  -17.8625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 12  2  0     0  0
 15  8  2  0     0  0
 16 18  2  0     0  0
 17 11  1  0     0  0
 18 15  1  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 20  1  0     0  0
 24 23  1  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
  7 10  1  0     0  0
 14  6  1  0     0  0
 16 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.15490195998574

><pIC50 value against TTDR00538>
7

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    0.0611  -12.4583    0.0000 N   0  0
    0.0599  -13.2857    0.0000 C   0  0
    0.7747  -13.6985    0.0000 N   0  0
    0.7729  -12.0455    0.0000 C   0  0
    1.4883  -12.4547    0.0000 C   0  0
    1.4886  -13.2857    0.0000 C   0  0
    2.2791  -13.5415    0.0000 N   0  0
    2.7674  -12.8698    0.0000 N   0  0
    2.2786  -12.1977    0.0000 C   0  0
    2.6887  -11.4845    0.0000 C   0  0
    3.5149  -11.4842    0.0000 C   0  0
    3.9259  -10.7698    0.0000 C   0  0
    3.5119  -10.0552    0.0000 C   0  0
    2.6827  -10.0594    0.0000 C   0  0
    2.2754  -10.7744    0.0000 C   0  0
    0.7705  -11.2205    0.0000 N   0  0
    3.9221   -9.3393    0.0000 Cl  0  0
    4.7509  -10.7686    0.0000 O   0  0
    2.6796  -14.2628    0.0000 C   0  0  2  0  0  0
    3.5045  -14.2766    0.0000 C   0  0
    2.2552  -14.9703    0.0000 C   0  0
    3.9050  -14.9978    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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  6
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 20 22  1  0
M  END

><pIC50 value against TTDS00008>
5.94309514866353

><pIC50 value against TTDR00538>
5.03905380426617

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   -5.7473  -25.3583    0.0000 N   0  0
   -5.7484  -26.1857    0.0000 C   0  0
   -5.0336  -26.5985    0.0000 N   0  0
   -5.0354  -24.9455    0.0000 C   0  0
   -4.3200  -25.3547    0.0000 C   0  0
   -4.3198  -26.1857    0.0000 C   0  0
   -3.5293  -26.4415    0.0000 N   0  0
   -3.0410  -25.7698    0.0000 N   0  0
   -3.5297  -25.0977    0.0000 C   0  0
   -3.1196  -24.3845    0.0000 C   0  0
   -2.2935  -24.3842    0.0000 C   0  0
   -1.8825  -23.6698    0.0000 C   0  0
   -2.2964  -22.9552    0.0000 C   0  0
   -3.1257  -22.9594    0.0000 C   0  0
   -3.5330  -23.6744    0.0000 C   0  0
   -5.0379  -24.1205    0.0000 N   0  0
   -1.8862  -22.2393    0.0000 Cl  0  0
   -1.0575  -23.6686    0.0000 O   0  0
   -3.1288  -27.1628    0.0000 C   0  0
   -2.3039  -27.1766    0.0000 C   0  0
   -1.8290  -27.8507    0.0000 C   0  0
   -1.0402  -27.6089    0.0000 N   0  0
   -1.0264  -26.7840    0.0000 C   0  0
   -1.8067  -26.5161    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  0
  9  5  1  0
 19 20  1  0
 20 21  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END

><pIC50 value against TTDS00008>
6.36151074304536

><pIC50 value against TTDR00538>
5.69680394257951

$$$$

          02060813472D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
   -0.7014  -24.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7026  -25.6773    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0122  -26.0902    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0104  -24.4372    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7258  -24.8463    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292  -25.6794    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4484  -26.0907    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1688  -25.6735    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1654  -24.8404    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4416  -24.4245    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4370  -23.5996    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4174  -26.0893    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4160  -24.4376    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1304  -24.8503    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8449  -24.4380    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4180  -26.9143    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1328  -27.3262    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1302  -25.6753    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5593  -24.8506    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2739  -24.4383    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9883  -24.8510    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.7028  -24.4387    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9881  -25.6760    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1492  -23.1831    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8602  -23.5950    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5703  -23.1821    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5700  -22.3567    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8534  -21.9460    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1371  -22.3605    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4194  -21.9537    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2854  -23.5933    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2838  -21.9430    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9989  -22.3543    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7127  -21.9405    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4247  -22.3534    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1380  -21.9404    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1370  -21.1145    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4168  -20.7034    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7065  -21.1188    0.0000 C   0  0  0  0  0  0           0  0  0
 15 19  2  0     0  0
  7  8  2  0     0  0
 19 20  1  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
  9 10  2  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 11 24  1  0     0  0
 24 25  2  0     0  0
  2 12  1  0     0  0
  2  3  1  0     0  0
  1 13  1  0     0  0
  3  6  2  0     0  0
 24 29  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
  1  2  2  0     0  0
 26 31  2  0     0  0
 14 15  1  0     0  0
 27 32  1  0     0  0
  5  4  2  0     0  0
 32 33  1  0     0  0
 12 16  1  0     0  0
 33 34  1  0     0  0
  4  1  1  0     0  0
 34 35  2  0     0  0
 16 17  1  0     0  0
 35 36  1  0     0  0
  5 10  1  0     0  0
 36 37  2  0     0  0
 14 18  2  0     0  0
 37 38  1  0     0  0
  6  7  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.99012436628784

><pIC50 value against TTDR00538>
7.7281583934635

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    6.5277  -24.8916    0.0000 N   0  0
    6.5266  -25.7190    0.0000 C   0  0
    7.2414  -26.1319    0.0000 N   0  0
    7.2396  -24.4789    0.0000 C   0  0
    7.9550  -24.8880    0.0000 C   0  0
    7.9552  -25.7190    0.0000 C   0  0
    8.7457  -25.9756    0.0000 N   0  0
    9.2340  -25.3031    0.0000 N   0  0
    8.7453  -24.6310    0.0000 C   0  0
    9.1554  -23.9178    0.0000 C   0  0
    9.9815  -23.9176    0.0000 C   0  0
   10.3925  -23.2031    0.0000 C   0  0
    9.9786  -22.4885    0.0000 C   0  0
    9.1493  -22.4928    0.0000 C   0  0
    8.7420  -23.2078    0.0000 C   0  0
    7.2371  -23.6539    0.0000 N   0  0
   10.3888  -21.7727    0.0000 F   0  0
   11.2175  -23.2019    0.0000 O   0  0
    9.0003  -26.7643    0.0000 C   0  0  1  0  0  0
    8.5156  -27.4319    0.0000 C   0  0
    9.0007  -28.0992    0.0000 C   0  0
    9.7853  -27.8440    0.0000 N   0  0
    9.7850  -27.0191    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  6
M  END

><pIC50 value against TTDS00008>
6.43297363384094

><pIC50 value against TTDR00538>
5.06048074738138

$$$$

  SciTegic10241210162D

 23 26  0  0  0  0            999 V2000
    4.8813  -15.5223    0.0000 N   0  0
    4.8801  -16.3488    0.0000 C   0  0
    5.5942  -16.7613    0.0000 N   0  0
    5.5924  -15.1099    0.0000 C   0  0
    6.3071  -15.5186    0.0000 C   0  0
    6.3074  -16.3489    0.0000 C   0  0
    7.0971  -16.6053    0.0000 N   0  0
    7.5850  -15.9334    0.0000 N   0  0
    7.0967  -15.2619    0.0000 C   0  0
    5.5900  -14.2857    0.0000 N   0  0
    7.3520  -17.3890    0.0000 C   0  0
    6.8007  -18.0017    0.0000 C   0  0
    8.1582  -17.5601    0.0000 C   0  0
    7.3509  -14.4794    0.0000 C   0  0
    8.1584  -14.3089    0.0000 C   0  0
    8.4129  -13.5258    0.0000 C   0  0
    6.8005  -13.8705    0.0000 C   0  0
    7.0512  -13.0876    0.0000 C   0  0
    7.8587  -12.9129    0.0000 C   0  0
    7.9421  -12.0909    0.0000 N   0  0
    7.1860  -11.7575    0.0000 C   0  0
    6.6355  -12.3736    0.0000 C   0  0
    8.6543  -11.6761    0.0000 C   0  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
 16 19  2  0
  6  7  1  0
 18 17  2  0
 17 14  1  0
  9 14  1  0
 18 19  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  4 10  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
  5  6  1  0
 20 23  1  0
M  END

><pIC50 value against TTDS00008>
6.14569395819892

><pIC50 value against TTDR00538>
6.01999662841625

$$$$

  SciTegic04301217482D

 32 36  0  0  0  0            999 V2000
   -2.1969   -5.1498    0.0000 C   0  0
   -2.1981   -5.9771    0.0000 C   0  0
   -1.4832   -6.3899    0.0000 C   0  0
   -0.7669   -5.9766    0.0000 C   0  0
   -0.7698   -5.1462    0.0000 C   0  0
   -1.4850   -4.7371    0.0000 C   0  0
   -1.4875   -3.9122    0.0000 N   0  0
   -0.7678   -2.6709    0.0000 N   0  0
   -0.7690   -3.4981    0.0000 C   0  0
   -0.0543   -3.9110    0.0000 N   0  0
   -0.0561   -2.2582    0.0000 C   0  0
    0.6593   -2.6672    0.0000 C   0  0
    0.6581   -3.5002    0.0000 C   0  0
    1.3749   -3.9155    0.0000 N   0  0
    2.0975   -3.5023    0.0000 C   0  0
    2.0987   -2.6693    0.0000 N   0  0
    1.3773   -2.2495    0.0000 C   0  0
    2.8123   -2.2612    0.0000 C   0  0
    3.5261   -2.6771    0.0000 C   0  0
    4.2410   -2.2672    0.0000 C   0  0
    4.2434   -1.4413    0.0000 C   0  0
    3.5250   -1.0273    0.0000 C   0  0
    2.8130   -1.4396    0.0000 C   0  0
    4.9583   -1.0297    0.0000 O   0  0
    5.6723   -1.4429    0.0000 C   0  0
    2.8107   -3.9168    0.0000 O   0  0
    1.3760   -4.7419    0.0000 C   0  0  1  0  0  0
    0.7072   -5.2250    0.0000 C   0  0
    0.9599   -6.0102    0.0000 C   0  0
    1.7849   -6.0125    0.0000 C   0  0  1  0  0  0
    2.0419   -5.2287    0.0000 C   0  0
    2.2680   -6.6812    0.0000 O   0  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  8  9  2  0
  4  5  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
 10 13  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 12 11  2  0
 22 23  2  0
 23 18  1  0
 16 18  1  0
 11  8  1  0
 21 24  1  0
  9  7  1  0
 24 25  1  0
 12 13  1  0
 15 26  2  0
 27 28  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 27 14  1  6
 30 32  1  1
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDR00538>
6.43770713554353

$$$$

          11280715042D 1   1.00000     0.00000     0

 45 51  0     0  0            999 V2000
    2.8417  -21.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542  -21.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542  -22.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417  -22.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3250  -21.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417  -20.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000  -20.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917  -20.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042  -20.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542  -20.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1750  -16.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1167  -19.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042  -19.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417  -22.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6292  -21.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9875  -16.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167  -17.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167  -20.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000  -19.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792  -17.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292  -22.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750  -16.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000  -18.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667  -22.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8125  -21.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2250  -19.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917  -18.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167  -21.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292  -20.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4917  -22.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4750  -18.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208  -16.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500  -20.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500  -21.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167  -18.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625  -22.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750  -21.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917  -22.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750  -23.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208  -15.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083  -17.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958  -17.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000  -16.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958  -16.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11 14  1  0     0  0
 12 13  1  0     0  0
 13  7  2  0     0  0
 14 24  1  0     0  0
 15  3  2  0     0  0
 16  6  1  0     0  0
 17 21  2  0     0  0
 18 28  1  0     0  0
 19  9  1  0     0  0
 20  6  1  0     0  0
 21 18  1  0     0  0
 22 16  2  0     0  0
 23 11  1  0     0  0
 24 32  2  0     0  0
 25 35  1  0     0  0
 26  5  2  0     0  0
 27 20  1  0     0  0
 28 27  2  0     0  0
 29 19  2  0     0  0
 30 19  1  0     0  0
 31 39  1  0     0  0
 32 27  1  0     0  0
 33 23  1  0     0  0
 34 30  1  0     0  0
 35 34  1  0     0  0
 36 13  1  0     0  0
 37 25  1  0     0  0
 38 25  1  0     0  0
 39 38  1  0     0  0
 40 37  1  0     0  0
 41 33  2  0     0  0
 42 33  1  0     0  0
 43 42  2  0     0  0
 44 41  1  0     0  0
 45 43  1  0     0  0
  4  3  1  0     0  0
 12  9  2  0     0  0
 22 15  1  0     0  0
 14 18  2  0     0  0
 17 11  1  0     0  0
 31 40  1  0     0  0
 45 44  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.45967052520913

><pIC50 value against TTDR00538>
8.95860731484177

$$$$

  SciTegic07221113202D

 33 35  0  0  0  0            999 V2000
    8.9085   -7.8773    0.0000 C   0  0
    9.6245   -7.4590    0.0000 C   0  0
    8.9085   -8.7022    0.0000 C   0  0
    9.6131   -6.6341    0.0000 N   0  0
    8.1980   -7.4648    0.0000 C   0  0
   10.3350   -7.8601    0.0000 N   0  0
    8.1980   -9.1147    0.0000 C   0  0
   10.3292   -6.2102    0.0000 C   0  0
    7.4820   -7.8773    0.0000 C   0  0
    7.4820   -8.7022    0.0000 C   0  0
   10.3120   -5.3852    0.0000 C   0  0
    5.3336  -11.5838    0.0000 N   0  0
    9.6303   -9.1147    0.0000 N   0  0
    3.9072  -12.3974    0.0000 N   0  0
   11.0224   -4.9727    0.0000 C   0  0
   10.3464   -8.6965    0.0000 C   0  0
   11.0396   -6.6226    0.0000 C   0  0
   11.7443   -5.3794    0.0000 C   0  0
    3.9186  -11.5724    0.0000 C   0  0
    4.6232  -12.8213    0.0000 C   0  0
    4.6290  -11.1713    0.0000 C   0  0
    5.3451  -12.4088    0.0000 C   0  0
    9.5902   -4.9899    0.0000 F   0  0
   11.7443   -6.1930    0.0000 C   0  0
    6.7716   -9.1147    0.0000 O   0  0
    6.7716   -7.4648    0.0000 O   0  0
   12.4489   -4.9555    0.0000 Cl  0  0
    6.0555  -11.1771    0.0000 C   0  0
    6.0555  -10.3522    0.0000 C   0  0
    3.1853  -12.8098    0.0000 C   0  0
    6.7716   -9.9397    0.0000 C   0  0
    6.0555   -7.8773    0.0000 C   0  0
    2.2688   -8.6330    0.0000 Cl  0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  1  2  0
  6  2  2  0
  7  3  2  0
  8  4  1  0
  9  5  1  0
 10  9  2  0
 11  8  1  0
 12 28  1  0
 13  3  1  0
 14 20  1  0
 15 11  2  0
 16 13  2  0
 17  8  2  0
 18 24  2  0
 19 21  1  0
 20 22  1  0
 21 12  1  0
 22 12  1  0
 23 11  1  0
 24 17  1  0
 25 10  1  0
 26  9  1  0
 27 18  1  0
 28 29  1  0
 29 31  1  0
 30 14  1  0
 31 25  1  0
 32 26  1  0
  7 10  1  0
 16  6  1  0
 18 15  1  0
 19 14  1  0
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDR00538>
7.1249387366083

$$$$

  SciTegic10121214042D

 31 34  0  0  0  0            999 V2000
    3.0422  -19.4792    0.0000 C   0  0
    3.7526  -19.0609    0.0000 C   0  0
    3.0422  -20.3042    0.0000 C   0  0
    3.7469  -18.2359    0.0000 N   0  0
    2.3261  -19.0667    0.0000 C   0  0
    4.4687  -19.4620    0.0000 N   0  0
    2.3261  -20.7167    0.0000 C   0  0
    1.6156  -20.3042    0.0000 C   0  0
    4.4573  -17.8120    0.0000 C   0  0
    1.6156  -19.4792    0.0000 C   0  0
    4.4401  -16.9870    0.0000 C   0  0
    3.7526  -20.7167    0.0000 N   0  0
   -0.5328  -23.1859    0.0000 N   0  0
    5.1448  -16.5745    0.0000 C   0  0
    4.4745  -20.2984    0.0000 C   0  0
    0.8995  -20.7167    0.0000 O   0  0
    5.1734  -18.2245    0.0000 C   0  0
    0.1891  -22.7734    0.0000 C   0  0
    5.8667  -16.9812    0.0000 C   0  0
    0.1776  -21.9542    0.0000 C   0  0  2  0  0  0
    0.8995  -21.5417    0.0000 C   0  0
    3.7183  -16.5917    0.0000 F   0  0
    5.8781  -17.8062    0.0000 C   0  0
    0.8995  -19.0667    0.0000 O   0  0
    6.5886  -16.5573    0.0000 Cl  0  0
   -1.2489  -22.7620    0.0000 C   0  0
   -0.5442  -24.0109    0.0000 C   0  0
   -1.2489  -21.9370    0.0000 C   0  0
   -0.5270  -21.5359    0.0000 C   0  0
    0.1891  -19.4792    0.0000 C   0  0
    0.4624  -21.1799    0.0000 H   0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  1  2  0
  6  2  2  0
  7  3  2  0
  8 10  2  0
  9  4  1  0
 10  5  1  0
 11  9  1  0
 12  3  1  0
 13 18  1  0
 14 11  2  0
 15 12  2  0
 16  8  1  0
 17  9  2  0
 18 20  1  0
 19 23  2  0
 20 21  1  1
 21 16  1  0
 22 11  1  0
 23 17  1  0
 24 10  1  0
 25 19  1  0
 26 28  1  0
 27 13  1  0
 28 29  1  0
 29 20  1  0
 30 24  1  0
  8  7  1  0
 15  6  1  0
 14 19  1  0
 13 26  1  0
 20 31  1  6
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDR00538>
7

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   -6.2277    0.2125    0.0000 N   0  0
   -6.2266   -0.6148    0.0000 C   0  0
   -5.5086   -1.0277    0.0000 N   0  0
   -5.5104    0.6253    0.0000 C   0  0
   -4.7950    0.2162    0.0000 C   0  0
   -4.7948   -0.6149    0.0000 C   0  0
   -4.0043   -0.8707    0.0000 N   0  0
   -3.5160   -0.1990    0.0000 N   0  0
   -4.0047    0.4732    0.0000 C   0  0
   -3.5946    1.1863    0.0000 C   0  0
   -2.7685    1.1866    0.0000 C   0  0
   -2.3575    1.9010    0.0000 C   0  0
   -2.7714    2.6157    0.0000 C   0  0
   -3.6007    2.6114    0.0000 C   0  0
   -4.0080    1.8964    0.0000 C   0  0
   -5.5129    1.4503    0.0000 N   0  0
   -1.5325    1.9022    0.0000 O   0  0
   -3.6038   -1.5920    0.0000 C   0  0
   -2.7789   -1.6057    0.0000 C   0  0
   -4.0281   -2.2994    0.0000 C   0  0
   -2.3614    3.3353    0.0000 C   0  0
   -1.9513    4.0572    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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
  7 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 18 20  1  0
  4  1  1  0
  5  6  1  0
 21 22  3  0
 13 21  1  0
M  END

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDR00538>
5.58502665202918

$$$$

          08180812472D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
   11.7695   -9.7716    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4885   -9.3591    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4885   -8.5296    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7695   -8.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0550   -9.3591    0.0000 N   0  0  3  0  0  0           0  0  0
   11.0550   -8.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2617   -8.2672    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7713   -8.9420    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2617   -9.6169    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7703   -7.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4852   -6.8758    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1981   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1947   -5.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4832   -6.0552    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9138   -6.0547    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9090   -6.8784    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6908   -7.1377    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1790   -6.4741    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6988   -5.8049    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0068   -7.4825    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5589   -6.8694    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1999   -7.3109    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9463   -8.9420    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4575   -8.2770    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6728   -8.5319    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6728   -9.3569    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4575   -9.6118    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0055   -9.8419    0.0000 C   0  0  0  0  0  0           0  0  0
 15 13  1  0     0  0
  5  1  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
  9  5  1  0     0  0
  7 20  1  0     0  0
  3  4  2  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 20 22  1  0     0  0
  5  6  1  0     0  0
  8 23  1  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 16  1  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
  6  4  1  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.50863830616573

><pIC50 value against TTDR00538>
6.82390874094432

$$$$

  CDK    6/4/10,11:41

 31 35  0  0  0  0  0  0  0  0999 V2000
   13.4952   -1.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4940   -2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2090   -2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2072   -0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9225   -1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9233   -2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6387   -2.6218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3537   -2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3490   -1.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6331   -0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7793   -2.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0651   -2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7806   -0.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7804   -0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6287   -0.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3410    0.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0531   -0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7649    0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7610    1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0393    1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3304    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4713    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2272    1.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5521    2.3381    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3579    2.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7745    1.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5991    1.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0080    2.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5864    3.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7631    3.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6114    1.4962    0.0000 O   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 TTDS00008>
5.16115090926275

><pIC50 value against TTDR00538>
5.65757731917779

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    6.7986  -18.4458    0.0000 N   0  0
    6.7974  -19.2732    0.0000 C   0  0
    7.5122  -19.6860    0.0000 N   0  0
    7.5104  -18.0330    0.0000 C   0  0
    8.2258  -18.4422    0.0000 C   0  0
    8.2261  -19.2732    0.0000 C   0  0
    9.0173  -19.5281    0.0000 N   0  0
    9.5049  -18.8573    0.0000 N   0  0
    9.0161  -18.1852    0.0000 C   0  0
    9.4262  -17.4720    0.0000 C   0  0
   10.2524  -17.4717    0.0000 C   0  0
   10.6634  -16.7573    0.0000 C   0  0
   10.2494  -16.0427    0.0000 C   0  0
    9.4202  -16.0469    0.0000 C   0  0
    9.0129  -16.7619    0.0000 C   0  0
    7.5080  -17.2080    0.0000 N   0  0
    9.4287  -20.2432    0.0000 C   0  0
    9.0151  -20.9570    0.0000 C   0  0
   10.2537  -20.2445    0.0000 C   0  0
   10.6596  -15.3268    0.0000 N   0  0
   11.4884  -16.7561    0.0000 O   0  0
  5  6  1  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
M  END

><pIC50 value against TTDS00008>
5.66554624884907

><pIC50 value against TTDR00538>
5.67366413907125

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDR00538>
5.79588001734407

$$$$

  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 TTDS00008>
6.60205999132796

><pIC50 value against TTDR00538>
6.60205999132796

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
    0.7277   -6.0583    0.0000 N   0  0
    0.7266   -6.8857    0.0000 C   0  0
    1.4414   -7.2985    0.0000 N   0  0
    1.4396   -5.6455    0.0000 C   0  0
    2.1550   -6.0547    0.0000 C   0  0
    2.1552   -6.8857    0.0000 C   0  0
    2.9477   -7.1401    0.0000 N   0  0
    3.4340   -6.4698    0.0000 N   0  0
    2.9453   -5.7977    0.0000 C   0  0
    3.3554   -5.0845    0.0000 C   0  0
    4.1815   -5.0842    0.0000 C   0  0
    3.3493   -3.6594    0.0000 C   0  0
    2.9420   -4.3744    0.0000 C   0  0
    1.4371   -4.8205    0.0000 N   0  0
    4.1788   -3.6561    0.0000 C   0  0
    4.5891   -4.3708    0.0000 C   0  0
    5.3957   -4.2014    0.0000 C   0  0
    5.4838   -3.3820    0.0000 C   0  0
    4.7327   -3.0441    0.0000 O   0  0
    3.2072   -7.9262    0.0000 C   0  0
    2.7238   -8.5947    0.0000 C   0  0
    3.2101   -9.2611    0.0000 C   0  0
    3.9942   -9.0045    0.0000 C   0  0
    3.9924   -8.1795    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00008>
5.91364016932525

><pIC50 value against TTDR00538>
6.24033215531037

$$$$

          02060813472D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    9.4152   -8.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4141   -9.3273    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1289   -9.7402    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1271   -8.0872    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8425   -8.4963    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8459   -9.3294    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5651   -9.7407    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2855   -9.3235    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2820   -8.4904    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5582   -8.0745    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5537   -7.2496    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6993   -9.7393    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7007   -8.0876    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9863   -8.5003    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2717   -8.0880    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6986  -10.5643    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9838  -10.9762    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9865   -9.3253    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5574   -8.5006    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8428   -8.0883    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1284   -8.5010    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4138   -8.0887    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1286   -9.3260    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2659   -6.8331    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9769   -7.2450    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6869   -6.8321    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6867   -6.0067    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9701   -5.5960    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2538   -6.0105    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5361   -5.6037    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4021   -7.2433    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4004   -5.5930    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1156   -6.0043    0.0000 C   0  0  3  0  0  0           0  0  0
   15.8294   -5.5905    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1170   -6.8293    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5445   -6.0018    0.0000 F   0  0  0  0  0  0           0  0  0
   15.8322   -7.2405    0.0000 F   0  0  0  0  0  0           0  0  0
 14 18  2  0     0  0
  6  7  1  0     0  0
 15 19  2  0     0  0
  7  8  2  0     0  0
 19 20  1  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
  9 10  2  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 11 24  1  0     0  0
 24 25  2  0     0  0
  2 12  1  0     0  0
  2  3  1  0     0  0
  1 13  1  0     0  0
  3  6  2  0     0  0
 24 29  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
  1  2  2  0     0  0
 26 31  2  0     0  0
 14 15  1  0     0  0
 27 32  1  0     0  0
  5  4  2  0     0  0
 32 33  1  0     0  0
 12 16  1  0     0  0
 33 34  1  0     0  0
  4  1  1  0     0  0
 33 35  1  0     0  0
 16 17  1  0     0  0
 34 36  1  0     0  0
  5 10  1  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.9613798380503

><pIC50 value against TTDR00538>
6.54775342547956

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDR00538>
5.29688065376392

$$$$

  SciTegic01161211273D

 25 29  0  0  0  0            999 V2000
    8.4683  -18.6057    0.0000 C   0  0
    8.4671  -19.4349    0.0000 C   0  0
    9.1835  -19.8488    0.0000 C   0  0
    9.9017  -19.4345    0.0000 C   0  0
    9.8988  -18.6020    0.0000 C   0  0
    9.1817  -18.1919    0.0000 C   0  0
   10.6133  -18.1858    0.0000 C   0  0
   11.3738  -18.5187    0.0000 N   0  0
   10.7005  -17.3625    0.0000 S   0  0
   11.5087  -17.1874    0.0000 C   0  0
   11.9224  -17.9008    0.0000 C   0  0
   12.7425  -17.8992    0.0000 C   0  0
   13.1550  -17.1858    0.0000 C   0  0
   12.7413  -16.4725    0.0000 C   0  0
   11.9150  -16.4725    0.0000 C   0  0
    7.7506  -19.8479    0.0000 N   0  0
    7.0348  -19.4338    0.0000 C   0  0
    7.0358  -18.6070    0.0000 N   0  0
    6.3209  -18.1930    0.0000 C   0  0
    5.6035  -18.6060    0.0000 N   0  0
    6.3210  -19.8474    0.0000 C   0  0
    5.6060  -19.4380    0.0000 C   0  0
    4.9957  -19.9915    0.0000 N   0  0
    5.3335  -20.7431    0.0000 C   0  0
    6.1526  -20.6539    0.0000 C   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  1  0
 24 25  2  0
 25 21  1  0
M  END

><pIC50 value against TTDS00008>
5.92081875395237

><pIC50 value against TTDR00538>
5.88605664769316

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   14.0694   -5.2541    0.0000 N   0  0
   14.0682   -6.0815    0.0000 C   0  0
   14.7831   -6.4944    0.0000 N   0  0
   14.7813   -4.8414    0.0000 C   0  0
   15.4966   -5.2505    0.0000 C   0  0
   15.4969   -6.0815    0.0000 C   0  0
   16.2874   -6.3381    0.0000 N   0  0
   16.7757   -5.6656    0.0000 N   0  0
   16.2869   -4.9935    0.0000 C   0  0
   16.6971   -4.2803    0.0000 C   0  0
   17.5232   -4.2801    0.0000 C   0  0
   17.9342   -3.5656    0.0000 C   0  0
   17.5203   -2.8510    0.0000 C   0  0
   16.6910   -2.8553    0.0000 C   0  0
   16.2837   -3.5703    0.0000 C   0  0
   14.7788   -4.0164    0.0000 N   0  0
   17.9304   -2.1352    0.0000 Br  0  0
   18.7592   -3.5644    0.0000 O   0  0
   16.5425   -7.1227    0.0000 C   0  0
   16.1682   -7.8556    0.0000 C   0  0
   16.9034   -8.2299    0.0000 C   0  0
   17.2778   -7.4948    0.0000 C   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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
 19 20  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 20 21  1  0
 21 22  1  0
 22 19  1  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDR00538>
6.48945498979339

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   22.2376   -8.8797    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2364   -9.7071    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9512  -10.1201    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9494   -8.4670    0.0000 C   0  0  0  0  0  0           0  0  0
   23.6649   -8.8761    0.0000 C   0  0  0  0  0  0           0  0  0
   23.6657   -9.7029    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3810  -10.1140    0.0000 N   0  0  0  0  0  0           0  0  0
   25.0961   -9.6991    0.0000 C   0  0  0  0  0  0           0  0  0
   25.0913   -8.8692    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3753   -8.4619    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3710   -7.6369    0.0000 N   0  0  0  0  0  0           0  0  0
   25.8008   -8.4516    0.0000 C   0  0  0  0  0  0           0  0  0
   26.5129   -8.0346    0.0000 N   0  0  0  0  0  0           0  0  0
   25.0833   -7.2206    0.0000 C   0  0  2  0  0  0           0  0  0
   25.9056   -7.2170    0.0000 C   0  0  0  0  0  0           0  0  0
   25.4893   -6.5047    0.0000 C   0  0  1  0  0  0           0  0  0
   25.4840   -5.6797    0.0000 C   0  0  0  0  0  0           0  0  0
   26.2010   -5.2614    0.0000 C   0  0  0  0  0  0           0  0  0
   26.1961   -4.4372    0.0000 C   0  0  0  0  0  0           0  0  0
   25.4784   -4.0285    0.0000 C   0  0  0  0  0  0           0  0  0
   24.7642   -4.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   24.7727   -5.2730    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5229   -8.4674    0.0000 O   0  0  0  0  0  0           0  0  0
   21.5227   -7.6423    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5215  -10.1191    0.0000 O   0  0  0  0  0  0           0  0  0
   20.8074   -9.7060    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0925  -10.1180    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3783   -9.7048    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6634  -10.1169    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9528   -9.7028    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2384  -10.1142    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2373  -10.9401    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9565  -11.3531    0.0000 N   0  0  0  0  0  0           0  0  0
   18.6679  -10.9393    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  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 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
  2 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 14 11  1  1     0  0
 29 30  2  0     0  0
 15 14  1  0     0  0
 30 31  1  0     0  0
 16 15  1  0     0  0
 31 32  2  0     0  0
 14 16  1  0     0  0
 32 33  1  0     0  0
  6  7  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.00436480540245

><pIC50 value against TTDR00538>
6.7619538968712

$$$$

          11280715232D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    2.3417   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5542   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -2.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1375   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -0.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8542   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3042   -2.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -4.4250    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8542    0.9583    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1375   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8 11  2  0     0  0
  9  2  1  0     0  0
 10 20  2  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 26  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16  7  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 21  1  0     0  0
 20 25  1  0     0  0
 21 15  2  0     0  0
 22 14  1  0     0  0
 23 19  1  0     0  0
 24 12  1  0     0  0
 25  6  2  0     0  0
 26 17  1  0     0  0
 27 16  1  0     0  0
 28 24  1  0     0  0
 29 24  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
  3  5  1  0     0  0
 13 27  1  0     0  0
 19 22  2  0     0  0
 10  8  1  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDR00538>
5.95860731484178

$$$$

  SciTegic12131016252D

 26 28  0  0  0  0            999 V2000
    1.0652  -25.3583    0.0000 N   0  0
    1.0641  -26.1857    0.0000 C   0  0
    1.7789  -26.5985    0.0000 N   0  0
    1.7771  -24.9455    0.0000 C   0  0
    2.4925  -25.3547    0.0000 C   0  0
    2.4927  -26.1857    0.0000 C   0  0
    3.2840  -26.4406    0.0000 N   0  0
    3.7715  -25.7698    0.0000 N   0  0
    3.2828  -25.0977    0.0000 C   0  0
    3.6929  -24.3845    0.0000 C   0  0
    4.5190  -24.3842    0.0000 C   0  0
    4.9300  -23.6698    0.0000 C   0  0
    4.5161  -22.9552    0.0000 C   0  0
    3.6868  -22.9594    0.0000 C   0  0
    3.2795  -23.6744    0.0000 C   0  0
    1.7746  -24.1205    0.0000 N   0  0
    3.6954  -27.1557    0.0000 C   0  0
    3.2818  -27.8695    0.0000 C   0  0
    4.5204  -27.1570    0.0000 C   0  0
    4.9263  -22.2393    0.0000 N   0  0
    5.7550  -23.6686    0.0000 O   0  0
    6.1686  -24.3825    0.0000 C   0  0
    5.7512  -22.2366    0.0000 C   0  0
    6.1661  -22.9497    0.0000 C   0  0
    6.1614  -21.5208    0.0000 C   0  0
    6.9864  -21.5181    0.0000 O   0  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 20 23  1  0
 23 24  1  0
 11 12  1  0
 23 25  1  0
  2  3  1  0
 25 26  1  0
M  END

><pIC50 value against TTDS00008>
6.71219827006977

><pIC50 value against TTDR00538>
5.27408836770495

$$$$

  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
    5.0497   -8.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654   -9.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -7.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800   -8.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807   -8.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6188   -8.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869   -6.9260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960   -6.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090   -6.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218   -6.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179   -5.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953   -5.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8855   -5.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0290   -5.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7857   -5.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1096   -4.4421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159   -4.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3348   -4.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1598   -4.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5668   -4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1470   -3.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3235   -3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -9.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880   -8.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -9.4071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -8.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535   -9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486  -10.2245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635  -10.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833  -10.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687  -10.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400   -7.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -6.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 
  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 
  8  9  1  0  0  0  0 
 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 TTDS00008>
6.92081875395237

><pIC50 value against TTDR00538>
7.79588001734407

$$$$

  SciTegic12131016252D

 27 30  0  0  0  0            999 V2000
    0.0736   -5.3083    0.0000 N   0  0
    0.0724   -6.1357    0.0000 C   0  0
    0.7872   -6.5485    0.0000 N   0  0
    0.7854   -4.8955    0.0000 C   0  0
    1.5008   -5.3047    0.0000 C   0  0
    1.5011   -6.1357    0.0000 C   0  0
    2.2923   -6.3906    0.0000 N   0  0
    2.7799   -5.7198    0.0000 N   0  0
    2.2911   -5.0477    0.0000 C   0  0
    2.7012   -4.3345    0.0000 C   0  0
    3.5274   -4.3342    0.0000 C   0  0
    3.9384   -3.6198    0.0000 C   0  0
    3.5244   -2.9052    0.0000 C   0  0
    2.6952   -2.9094    0.0000 C   0  0
    2.2879   -3.6244    0.0000 C   0  0
    0.7830   -4.0705    0.0000 N   0  0
    2.7037   -7.1057    0.0000 C   0  0
    2.2901   -7.8195    0.0000 C   0  0
    3.5287   -7.1070    0.0000 C   0  0
    4.7634   -3.6186    0.0000 C   0  0
    5.1769   -4.3325    0.0000 O   0  0
    5.1748   -2.9035    0.0000 N   0  0
    5.9998   -2.9023    0.0000 C   0  0
    6.4852   -3.5639    0.0000 S   0  0
    7.2694   -3.3079    0.0000 C   0  0
    7.2682   -2.4828    0.0000 C   0  0
    6.4832   -2.2291    0.0000 N   0  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 20 21  2  0
  5  6  1  0
 20 22  1  0
 10 11  2  0
 22 23  1  0
 23 24  1  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
M  END

><pIC50 value against TTDS00008>
5.77469071827414

><pIC50 value against TTDR00538>
6.23732143627256

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    6.9527  -12.0250    0.0000 N   0  0
    6.9516  -12.8523    0.0000 C   0  0
    7.6664  -13.2652    0.0000 N   0  0
    7.6646  -11.6122    0.0000 C   0  0
    8.3800  -12.0213    0.0000 C   0  0
    8.3802  -12.8524    0.0000 C   0  0
    9.1707  -13.1082    0.0000 N   0  0
    9.6590  -12.4365    0.0000 N   0  0
    9.1703  -11.7643    0.0000 C   0  0
    9.5804  -11.0512    0.0000 C   0  0
   10.4065  -11.0509    0.0000 C   0  0
   10.8175  -10.3365    0.0000 C   0  0
   10.4036   -9.6218    0.0000 C   0  0
    9.5743   -9.6261    0.0000 C   0  0
    9.1670  -10.3411    0.0000 C   0  0
    7.6621  -10.7872    0.0000 N   0  0
   10.8138   -8.9060    0.0000 Cl  0  0
   11.6425  -10.3353    0.0000 O   0  0
    9.4255  -13.8911    0.0000 C   0  0
    9.0513  -14.6264    0.0000 C   0  0
    9.7866  -15.0006    0.0000 C   0  0
   10.1608  -14.2653    0.0000 C   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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 20 21  1  0
 21 22  1  0
 22 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00008>
7.20760831050175

><pIC50 value against TTDR00538>
5.93930215964639

$$$$

  SciTegic11081110012D

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

><pIC50 value against TTDS00008>
8.63827216398241

><pIC50 value against TTDR00538>
6.1331221856625

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   13.9611  -10.9250    0.0000 N   0  0
   13.9599  -11.7523    0.0000 C   0  0
   14.6747  -12.1652    0.0000 N   0  0
   14.6729  -10.5122    0.0000 C   0  0
   15.3883  -10.9213    0.0000 C   0  0
   15.3886  -11.7524    0.0000 C   0  0
   16.1791  -12.0082    0.0000 N   0  0
   16.6674  -11.3365    0.0000 N   0  0
   16.1786  -10.6643    0.0000 C   0  0
   16.5887   -9.9512    0.0000 C   0  0
   17.4149   -9.9509    0.0000 C   0  0
   17.8259   -9.2365    0.0000 C   0  0
   17.4119   -8.5218    0.0000 C   0  0
   16.5827   -8.5261    0.0000 C   0  0
   16.1754   -9.2411    0.0000 C   0  0
   14.6705   -9.6872    0.0000 N   0  0
   18.6509   -9.2353    0.0000 O   0  0
   17.8221   -7.8060    0.0000 O   0  0
   18.6471   -7.8033    0.0000 C   0  0
   16.4360  -12.7924    0.0000 C   0  0
   15.9514  -13.4601    0.0000 C   0  0
   16.4366  -14.1273    0.0000 C   0  0
   17.2212  -13.8720    0.0000 C   0  0
   17.2207  -13.0470    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00008>
6.58670023591875

><pIC50 value against TTDR00538>
6.35951856302958

$$$$

  SciTegic05161214222D

 31 35  0  0  0  0            999 V2000
    3.6277  -23.2833    0.0000 N   0  0
    3.6266  -24.1107    0.0000 C   0  0
    4.3414  -24.5235    0.0000 N   0  0
    4.3396  -22.8705    0.0000 C   0  0
    5.0550  -23.2797    0.0000 C   0  0
    5.0599  -24.1107    0.0000 C   0  0
    5.8517  -24.3629    0.0000 N   0  0
    6.3363  -23.6877    0.0000 C   0  0
    5.8438  -23.0183    0.0000 C   0  0
    7.1613  -23.6828    0.0000 C   0  0
    7.5780  -24.3948    0.0000 C   0  0
    7.1694  -25.1091    0.0000 C   0  0
    7.5854  -25.8206    0.0000 C   0  0
    8.4112  -25.8162    0.0000 C   0  0
    8.8193  -25.0943    0.0000 C   0  0
    8.4009  -24.3857    0.0000 C   0  0
    4.3371  -22.0455    0.0000 N   0  0
    5.0504  -21.6309    0.0000 C   0  0
    5.7639  -22.0437    0.0000 C   0  0
    6.4767  -21.6297    0.0000 C   0  0
    6.4747  -20.8038    0.0000 C   0  0
    5.7539  -20.3937    0.0000 C   0  0
    5.0441  -20.8100    0.0000 C   0  0
    7.1922  -22.0404    0.0000 Br  0  0
    2.9118  -24.5226    0.0000 N   0  0
    8.8292  -26.5247    0.0000 C   0  0
    8.4202  -27.2425    0.0000 C   0  0
    8.8372  -27.9535    0.0000 C   0  0
    9.6630  -27.9479    0.0000 C   0  0
   10.0701  -27.2255    0.0000 C   0  0
    9.6508  -26.5175    0.0000 C   0  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
  6  7  1  0
  4 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
  8 10  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 10 11  1  0
 20 24  1  0
  2 25  1  0
 11 12  2  0
  2  3  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  3  6  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  1  2  2  0
 30 31  2  0
 31 26  1  0
 14 26  1  0
M  END

><pIC50 value against TTDS00008>
5.22402566887063

><pIC50 value against TTDR00538>
5.21041928783557

$$$$

  SciTegic10241210162D

 23 26  0  0  0  0            999 V2000
   -5.4905   -0.2170    0.0000 N   0  0
   -5.4917   -1.0459    0.0000 C   0  0
   -4.7755   -1.4595    0.0000 N   0  0
   -4.7773    0.1965    0.0000 C   0  0
   -4.0607   -0.2134    0.0000 C   0  0
   -4.0604   -1.0459    0.0000 C   0  0
   -3.2685   -1.3029    0.0000 N   0  0
   -2.7793   -0.6292    0.0000 N   0  0
   -3.2690    0.0441    0.0000 C   0  0
   -4.7798    1.0229    0.0000 N   0  0
   -3.0129   -2.0890    0.0000 C   0  0
   -3.5658   -2.7033    0.0000 C   0  0
   -2.2045   -2.2606    0.0000 C   0  0
   -3.0140    0.8287    0.0000 C   0  0
   -2.2074    0.9976    0.0000 C   0  0
   -3.3153    2.2205    0.0000 N   0  0
   -3.5665    1.4369    0.0000 C   0  0
   -2.5046    2.3955    0.0000 C   0  0
   -1.9569    1.7810    0.0000 C   0  0
   -1.1530    1.9486    0.0000 C   0  0
   -0.8956    2.7302    0.0000 C   0  0
   -1.4483    3.3444    0.0000 C   0  0
   -2.2503    3.1736    0.0000 C   0  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
  3  6  2  0
  9 14  1  0
  1  2  2  0
 14 15  2  0
 15 19  1  0
  5  4  2  0
 18 16  1  0
  6  7  1  0
 16 17  2  0
 17 14  1  0
  7  8  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 23 18  2  0
M  END

><pIC50 value against TTDS00008>
5.2518119729938

><pIC50 value against TTDR00538>
6

$$$$

  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
   -2.5125   -2.3218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974   -1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -1.0770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720   -2.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0897   -1.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706   -0.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3708    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981    0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119    1.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201    1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    2.6382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    2.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    2.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    3.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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 
  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 
M  END

><pIC50 value against TTDS00008>
5.20065945054642

><pIC50 value against TTDR00538>
5.82390874094432

$$$$

  SciTegic01161211233D

 27 31  0  0  0  0            999 V2000
    8.9253   -5.9052    0.0000 C   0  0
    8.9241   -6.7334    0.0000 C   0  0
    9.6397   -7.1467    0.0000 C   0  0
   10.3569   -6.7330    0.0000 C   0  0
   10.3540   -5.9015    0.0000 C   0  0
    9.6379   -5.4919    0.0000 C   0  0
   11.0677   -5.4858    0.0000 C   0  0
   11.8272   -5.8183    0.0000 N   0  0
   11.1548   -4.6635    0.0000 S   0  0
   11.9620   -4.4886    0.0000 C   0  0
   12.3751   -5.2011    0.0000 C   0  0
   13.1942   -5.1995    0.0000 C   0  0
   13.6062   -4.4870    0.0000 C   0  0
   13.1930   -3.7746    0.0000 C   0  0
   12.3677   -3.7746    0.0000 C   0  0
    8.2085   -7.1458    0.0000 N   0  0
    7.4937   -6.7323    0.0000 C   0  0
    7.4947   -5.9065    0.0000 N   0  0
    6.7806   -5.4930    0.0000 C   0  0
    6.0641   -5.9055    0.0000 N   0  0
    6.7807   -7.1453    0.0000 C   0  0
    6.0666   -6.7365    0.0000 C   0  0
    5.4571   -7.2893    0.0000 N   0  0
    5.7944   -8.0399    0.0000 C   0  0
    6.6125   -7.9508    0.0000 N   0  0
    9.6354   -4.6669    0.0000 O   0  0
   10.3486   -4.2522    0.0000 C   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
 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  1  0
 24 25  2  0
 25 21  1  0
  6 26  1  0
  6  1  1  0
 26 27  1  0
M  END

><pIC50 value against TTDS00008>
5.03621217265444

><pIC50 value against TTDR00538>
5.58502665202918

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   15.0246  -25.4268    0.0000 N   0  0
   15.0234  -26.2541    0.0000 C   0  0
   15.7383  -26.6671    0.0000 N   0  0
   15.7365  -25.0139    0.0000 C   0  0
   16.4519  -25.4231    0.0000 C   0  0
   16.4522  -26.2542    0.0000 C   0  0
   17.2441  -26.5089    0.0000 N   0  0
   17.7311  -25.8383    0.0000 N   0  0
   17.2423  -25.1661    0.0000 C   0  0
   17.6524  -24.4529    0.0000 C   0  0
   18.4787  -24.4526    0.0000 C   0  0
   17.6464  -23.0277    0.0000 C   0  0
   17.2391  -23.7428    0.0000 C   0  0
   15.7341  -24.1889    0.0000 N   0  0
   18.4757  -23.0234    0.0000 C   0  0
   18.8863  -23.7392    0.0000 C   0  0
   19.7096  -23.7405    0.0000 C   0  0
   20.1232  -23.0268    0.0000 C   0  0
   19.7076  -22.3103    0.0000 C   0  0
   18.8857  -22.3126    0.0000 C   0  0
   17.6445  -27.2303    0.0000 C   0  0
   18.4695  -27.2441    0.0000 C   0  0
   17.2201  -27.9377    0.0000 C   0  0
   20.1184  -21.5948    0.0000 O   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 19 24  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDR00538>
7.05551732784983

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    3.7750  -12.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917  -12.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875  -11.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042  -11.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750  -13.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -12.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125  -12.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250  -11.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -13.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -10.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375  -13.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917  -10.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292  -10.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375  -12.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375  -11.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917  -13.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6542  -15.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8167  -13.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167  -13.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6625  -14.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667  -15.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667  -10.6792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3542  -10.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2167  -14.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542  -11.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167  -12.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917  -14.5750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1792  -14.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917  -15.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292  -15.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000  -12.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10 12  2  0     0  0
 11 14  2  0     0  0
 12  4  1  0     0  0
 13 10  1  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16  5  1  0     0  0
 17 21  1  0     0  0
 18 16  2  0     0  0
 19 11  1  0     0  0
 20 28  1  0     0  0
 21 29  1  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 19  1  0     0  0
 25 15  1  0     0  0
 26 14  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
 30 17  1  0     0  0
 31 26  1  0     0  0
 11  9  1  0     0  0
 18  7  1  0     0  0
 15 13  2  0     0  0
 20 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDR00538>
7.15490195998574

$$$$

  CDK    9/16/09,9:55

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

><pIC50 value against TTDS00008>
6.72124639904717

><pIC50 value against TTDR00538>
5.48148606012211

$$$$

  SciTegic07111214002D

 36 39  0  0  0  0            999 V2000
   16.7090  -16.2660    0.0000 N   0  0
   15.9240  -15.1793    0.0000 C   0  0
   15.2111  -14.7685    0.0000 C   0  0
   14.4981  -15.1793    0.0000 C   0  0
   14.4981  -16.0052    0.0000 C   0  0
   15.2111  -16.4202    0.0000 C   0  0
   15.9240  -16.0052    0.0000 C   0  0
   13.7810  -14.7685    0.0000 O   0  0
   13.0639  -15.1793    0.0000 C   0  0
   12.3467  -14.7685    0.0000 C   0  0
   11.6337  -15.1793    0.0000 C   0  0
   10.9165  -14.7685    0.0000 C   0  0
   10.2077  -15.1793    0.0000 C   0  0
   10.2077  -16.0052    0.0000 C   0  0
   10.9165  -16.4202    0.0000 C   0  0
   11.6337  -16.0052    0.0000 C   0  0
    9.4906  -16.4202    0.0000 O   0  0
   16.7077  -17.0922    0.0000 C   0  0
   15.9959  -17.5026    0.0000 C   0  0
   15.2803  -17.0914    0.0000 C   0  0
   14.5644  -17.5018    0.0000 C   0  0
   13.8489  -17.0906    0.0000 C   0  0
   13.1329  -17.5010    0.0000 C   0  0
   12.4195  -17.0867    0.0000 C   0  0
   11.7040  -17.4964    0.0000 C   0  0
   11.7031  -18.3232    0.0000 C   0  0
   12.4237  -18.7384    0.0000 C   0  0
   13.1362  -18.3221    0.0000 N   0  0
   16.7096  -14.9278    0.0000 C   0  0
   17.1913  -15.5938    0.0000 C   0  0
   18.0044  -15.5101    0.0000 C   0  0
   18.3421  -14.7614    0.0000 C   0  0
   17.8604  -14.0955    0.0000 C   0  0
   17.0410  -14.1782    0.0000 C   0  0
   18.1969  -13.3458    0.0000 N   0  0
   19.1387  -16.8676    0.0000 Cl  0  0
 14 17  1  0
  4  8  1  0
  1 18  1  0
 18 19  1  0
  1 30  1  0
 19 20  1  0
 29  2  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
  3  4  2  0
 22 23  1  0
  4  5  1  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  6  7  1  0
 25 26  2  0
  1  7  1  0
 26 27  1  0
  2  7  2  0
 27 28  2  0
 28 23  1  0
 29 30  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 15 16  1  0
 33 35  1  0
 11 16  2  0
  8  9  1  0
M  END

><pIC50 value against TTDS00008>
5.67366413907125

><pIC50 value against TTDR00538>
5.64206515299955

$$$$

          11280715042D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    0.0042   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -3.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4917   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875   -3.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2083   -2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0875   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875   -1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0625    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6542    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6542   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708    1.3833    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.0875   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0583   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    0.5583    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1292    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
 13  3  2  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16  6  1  0     0  0
 17 18  2  0     0  0
 18 20  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21  5  2  0     0  0
 22 24  2  0     0  0
 23 15  2  0     0  0
 24 27  1  0     0  0
 25 17  1  0     0  0
 26 15  1  0     0  0
 27 20  2  0     0  0
 28 22  1  0     0  0
 29 12  1  0     0  0
  4  3  1  0     0  0
 11  9  2  0     0  0
 19 13  1  0     0  0
 22 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.04963514562388

><pIC50 value against TTDR00538>
7.53760200210104

$$$$

  SciTegic01161211233D

 27 31  0  0  0  0            999 V2000
   -2.5614  -24.3639    0.0000 C   0  0
   -2.5626  -25.1932    0.0000 C   0  0
   -1.8461  -25.6069    0.0000 C   0  0
   -1.1281  -25.1927    0.0000 C   0  0
   -1.1310  -24.3603    0.0000 C   0  0
   -1.8479  -23.9502    0.0000 C   0  0
   -0.4164  -23.9442    0.0000 C   0  0
    0.3441  -24.2769    0.0000 N   0  0
   -0.3293  -23.1208    0.0000 S   0  0
    0.4789  -22.9458    0.0000 C   0  0
    0.8926  -23.6590    0.0000 C   0  0
    1.7126  -23.6574    0.0000 C   0  0
    2.1252  -22.9441    0.0000 C   0  0
    1.7114  -22.2308    0.0000 C   0  0
    0.8852  -22.2308    0.0000 C   0  0
   -3.2790  -25.6060    0.0000 N   0  0
   -3.9948  -25.1920    0.0000 C   0  0
   -3.9937  -24.3653    0.0000 N   0  0
   -4.7086  -23.9514    0.0000 C   0  0
   -5.4261  -24.3643    0.0000 N   0  0
   -4.7085  -25.6056    0.0000 C   0  0
   -5.4235  -25.1962    0.0000 C   0  0
   -6.0354  -25.7497    0.0000 N   0  0
   -5.6960  -26.5012    0.0000 C   0  0
   -4.8770  -26.4121    0.0000 C   0  0
   -4.7076  -23.1245    0.0000 O   0  0
   -3.9910  -22.7119    0.0000 C   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
 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  1  0
 24 25  2  0
 25 21  1  0
  6  1  1  0
 19 26  1  0
  1  2  2  0
 26 27  1  0
M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDR00538>
5.11350927482752

$$$$

  SciTegic07111214002D

 37 39  0  0  0  0            999 V2000
   16.5861    1.2272    0.0000 C   0  0
   15.7575    1.2093    0.0000 C   0  0
   16.9794    1.9519    0.0000 N   0  0
   15.3595   -0.8531    0.0000 N   0  0
   15.8470   -0.1816    0.0000 C   0  0
   15.3601    0.4847    0.0000 C   0  0
   14.5747    0.2333    0.0000 C   0  0
   13.8620    0.6440    0.0000 C   0  0
   13.1493    0.2333    0.0000 C   0  0
   13.1493   -0.5923    0.0000 C   0  0
   13.8620   -1.0072    0.0000 C   0  0
   14.5747   -0.5923    0.0000 C   0  0
   12.4324    0.6440    0.0000 O   0  0
   11.7155    0.2333    0.0000 C   0  0
   10.9985    0.6440    0.0000 C   0  0
   10.2859    0.2333    0.0000 C   0  0
    9.5689    0.6440    0.0000 C   0  0
    8.8603    0.2333    0.0000 C   0  0
    8.8603   -0.5923    0.0000 C   0  0
    9.5689   -1.0072    0.0000 C   0  0
   10.2859   -0.5923    0.0000 C   0  0
    8.1434   -1.0072    0.0000 O   0  0
   15.3582   -1.6790    0.0000 C   0  0
   14.6466   -2.0893    0.0000 C   0  0
   13.9312   -1.6782    0.0000 C   0  0
   13.2156   -2.0885    0.0000 C   0  0
   12.5003   -1.6774    0.0000 C   0  0
   11.7845   -2.0877    0.0000 C   0  0
   11.0713   -1.6735    0.0000 C   0  0
   10.3561   -2.0831    0.0000 C   0  0
   10.3552   -2.9096    0.0000 C   0  0
   11.0755   -3.3247    0.0000 C   0  0
   11.7878   -2.9085    0.0000 C   0  0
    9.6433   -3.3258    0.0000 S   0  0
    9.6440   -4.1514    0.0000 C   0  0
    7.4316   -0.5972    0.0000 C   0  0
   17.2450   -1.2014    0.0000 Cl  0  0
 15 16  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
 13 14  1  0
 19 22  1  0
  9 13  1  0
  2  6  1  0
  4 23  1  0
 23 24  1  0
 24 25  1  0
  1  2  1  0
 25 26  1  0
  1  3  1  0
 26 27  1  0
  4  5  1  0
 27 28  1  0
  5  6  2  0
 28 29  2  0
  6  7  1  0
 29 30  1  0
  7  8  1  0
 30 31  2  0
  8  9  2  0
 31 32  1  0
  9 10  1  0
 32 33  2  0
 33 28  1  0
 10 11  2  0
 11 12  1  0
 34 35  1  0
 31 34  1  0
  4 12  1  0
 22 36  1  0
  7 12  2  0
 14 15  1  0
M  END

><pIC50 value against TTDS00008>
5.83863199776503

><pIC50 value against TTDR00538>
5.61083391563547

$$$$

  CDK    7/21/10,16:44

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.7178    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    0.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.0199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    0.6090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    2.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340    0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003    1.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    2.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -0.1836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003    2.6730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -1.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  1  2  0  0  0  0 
  4  2  1  0  0  0  0 
  5  2  2  0  0  0  0 
  6  4  2  0  0  0  0 
  7  3  1  0  0  0  0 
  8  5  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  3  1  0  0  0  0 
 11  4  1  0  0  0  0 
 12  6  1  0  0  0  0 
 13 12  3  0  0  0  0 
 14  7  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 18  2  0  0  0  0 
 17  8  2  0  0  0  0 
 18 11  1  0  0  0  0 
 19 23  1  0  0  0  0 
 20 14  1  0  0  0  0 
 21 20  2  0  0  0  0 
 22 14  2  0  0  0  0 
 23 25  2  0  0  0  0 
 24 15  1  0  0  0  0 
 25 18  1  0  0  0  0 
 26 29  1  0  0  0  0 
 27 19  1  0  0  0  0 
 28 10  1  0  0  0  0 
 29 21  1  0  0  0  0 
 30 26  1  0  0  0  0 
 31 26  1  0  0  0  0 
 32 28  1  0  0  0  0 
 33 32  1  0  0  0  0 
  5  9  1  0  0  0  0 
 17  6  1  0  0  0  0 
 19 15  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.50431693238309

><pIC50 value against TTDR00538>
9.61978875828839

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    6.4792  -16.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000  -16.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125  -15.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917  -16.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625  -16.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292  -16.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000  -15.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167  -16.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9625  -17.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417  -16.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -14.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417  -15.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042  -17.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3625  -19.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5250  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417  -15.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250  -17.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9750  -14.8542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0292  -16.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8792  -19.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -18.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625  -14.8292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9250  -18.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250  -16.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042  -18.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8875  -18.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042  -19.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417  -19.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042  -16.9625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11 12  2  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16 22  1  0     0  0
 17 15  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22 29  1  0     0  0
 23 28  1  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
 26 12  1  0     0  0
 27 25  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
 30 16  1  0     0  0
 31 26  1  0     0  0
 11 10  1  0     0  0
 17  9  1  0     0  0
 14 18  2  0     0  0
 23 16  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDR00538>
6.52287874528034

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   18.8361  -25.3250    0.0000 N   0  0
   18.8349  -26.1523    0.0000 C   0  0
   19.5497  -26.5652    0.0000 N   0  0
   19.5479  -24.9122    0.0000 C   0  0
   20.2633  -25.3213    0.0000 C   0  0
   20.2636  -26.1524    0.0000 C   0  0
   21.0548  -26.4073    0.0000 N   0  0
   21.5424  -25.7365    0.0000 N   0  0
   21.0536  -25.0643    0.0000 C   0  0
   19.5455  -24.0872    0.0000 N   0  0
   21.4662  -27.1224    0.0000 C   0  0
   21.0526  -27.8362    0.0000 C   0  0
   22.2912  -27.1236    0.0000 C   0  0
   21.3038  -24.2806    0.0000 C   0  0
   22.0883  -24.0254    0.0000 C   0  0
   22.0880  -23.2004    0.0000 C   0  0
   21.3033  -22.9457    0.0000 C   0  0
   20.8187  -23.6133    0.0000 S   0  0
   22.7553  -22.7152    0.0000 C   0  0
   21.0480  -22.1611    0.0000 C   0  0
   21.5998  -21.5478    0.0000 O   0  0
  4 10  1  0
  5  6  1  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
 14 15  2  0
  3  6  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  9 14  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
 20 21  2  0
M  END

><pIC50 value against TTDS00008>
5.97881070093006

><pIC50 value against TTDR00538>
5.00436480540245

$$$$

  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
    2.4120  -11.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978  -11.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830  -11.9329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747  -11.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 TTDS00008>
7.35654732351381

><pIC50 value against TTDR00538>
6.36653154442041

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    6.4667  -16.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792  -16.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917  -15.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750  -16.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4667  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417  -16.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -16.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792  -15.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042  -16.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417  -17.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292  -16.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000  -14.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292  -15.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875  -17.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417  -19.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5042  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250  -15.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042  -17.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542  -14.8542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0125  -16.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8625  -19.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542  -18.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417  -14.8292    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.9042  -18.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042  -16.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875  -18.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8667  -18.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875  -19.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250  -19.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917  -16.9625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11 12  2  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16 22  1  0     0  0
 17 15  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22 29  1  0     0  0
 23 28  1  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
 26 12  1  0     0  0
 27 25  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
 30 16  1  0     0  0
 31 26  1  0     0  0
 11 10  1  0     0  0
 17  9  1  0     0  0
 14 18  2  0     0  0
 23 16  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDR00538>
6.52287874528034

$$$$

          11290713132D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    7.6027   -8.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6016   -9.2232    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3164   -9.6360    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3146   -7.9830    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0300   -8.3922    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0307   -9.2232    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7497   -9.6362    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4683   -9.2194    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4635   -8.3852    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7440   -7.9759    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1844   -9.6291    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8882   -7.9835    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8914   -7.1534    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1777   -6.7411    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4623   -7.1538    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4652   -7.9831    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1795   -8.3916    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6067   -6.7423    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1807   -9.2166    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3165  -10.4610    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8972   -9.2138    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6110   -9.6270    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3234   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3206   -8.3866    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5995   -7.9770    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8901   -8.3940    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0329   -7.9704    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7495   -8.3791    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4619   -7.9629    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1785   -8.3717    0.0000 N   0  0  3  0  0  0           0  0  0
   16.2695   -9.1878    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0773   -9.3551    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4861   -8.6384    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9308   -8.0283    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  2  0     0  0
 13 18  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
  4  1  1  0     0  0
  3 20  1  0     0  0
  9 10  2  0     0  0
 11 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  1 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  1  0     0  0
 24 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.25570701687732

><pIC50 value against TTDR00538>
6.01547268665621

$$$$

  SciTegic06011109532D

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

><pIC50 value against TTDS00008>
8.02594909720712

><pIC50 value against TTDR00538>
6.99396204500268

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
   13.6745   -7.7421    0.0000 N   0  0
   13.6733   -8.5696    0.0000 C   0  0
   14.3882   -8.9825    0.0000 N   0  0
   14.3864   -7.3294    0.0000 C   0  0
   15.1018   -7.7385    0.0000 C   0  0
   15.1021   -8.5696    0.0000 C   0  0
   15.8946   -8.8240    0.0000 N   0  0
   16.3810   -8.1537    0.0000 N   0  0
   15.8922   -7.4815    0.0000 C   0  0
   16.3023   -6.7683    0.0000 C   0  0
   17.1286   -6.7681    0.0000 C   0  0
   16.2963   -5.3432    0.0000 C   0  0
   15.8890   -6.0582    0.0000 C   0  0
   14.3840   -6.5044    0.0000 N   0  0
   17.1258   -5.3399    0.0000 C   0  0
   17.5362   -6.0546    0.0000 C   0  0
   18.3428   -5.8852    0.0000 N   0  0
   18.4310   -5.0657    0.0000 N   0  0
   17.6788   -4.7287    0.0000 C   0  0
   16.1542   -9.6103    0.0000 C   0  0
   15.6707  -10.2787    0.0000 C   0  0
   16.1570  -10.9452    0.0000 C   0  0
   16.9412  -10.6885    0.0000 C   0  0
   16.9394   -9.8636    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00008>
6.48148606012211

><pIC50 value against TTDR00538>
6.11918640771921

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.2667   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -5.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -7.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7875   -5.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1792   -8.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8000   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -8.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7042   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3292   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -4.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417   -2.9375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1875   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -9.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12 28  1  0     0  0
 13  3  1  0     0  0
 14 20  1  0     0  0
 15 11  2  0     0  0
 16 13  2  0     0  0
 17  8  2  0     0  0
 18 25  2  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 11  1  0     0  0
 24 10  1  0     0  0
 25 17  1  0     0  0
 26  9  1  0     0  0
 27 18  1  0     0  0
 28 29  1  0     0  0
 29 24  1  0     0  0
 30 14  1  0     0  0
 31 26  1  0     0  0
  7 10  1  0     0  0
 16  6  1  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDR00538>
6.69897000433602

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.3000   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -8.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -9.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -8.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -8.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -9.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792  -10.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -9.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167  -10.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000  -11.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3417   -9.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625  -12.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3542   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -7.1250    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3625   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417  -10.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -8.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8750   -7.1042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2167  -11.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167  -11.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -11.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -12.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -12.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667  -11.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417  -10.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -9.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 24  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 28  1  0     0  0
 18 20  2  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23 18  1  0     0  0
 24 25  1  0     0  0
 25 30  1  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 21  1  0     0  0
 31 22  1  0     0  0
  7 10  1  0     0  0
 15  6  1  0     0  0
 18 13  1  0     0  0
 29 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDR00538>
7

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   -5.1139  -18.8000    0.0000 N   0  0
   -5.1151  -19.6273    0.0000 C   0  0
   -4.4003  -20.0402    0.0000 N   0  0
   -4.4021  -18.3872    0.0000 C   0  0
   -3.6867  -18.7963    0.0000 C   0  0
   -3.6864  -19.6274    0.0000 C   0  0
   -2.8960  -19.8840    0.0000 N   0  0
   -2.4076  -19.2115    0.0000 N   0  0
   -2.8964  -18.5393    0.0000 C   0  0
   -2.4863  -17.8262    0.0000 C   0  0
   -1.6601  -17.8259    0.0000 C   0  0
   -1.2491  -17.1115    0.0000 C   0  0
   -1.6631  -16.3968    0.0000 C   0  0
   -2.4923  -16.4011    0.0000 C   0  0
   -2.8996  -17.1161    0.0000 C   0  0
   -4.4045  -17.5622    0.0000 N   0  0
   -1.2529  -15.6810    0.0000 O   0  0
   -2.6408  -20.6685    0.0000 C   0  0
   -3.1927  -21.2818    0.0000 C   0  0
   -1.8338  -20.8398    0.0000 C   0  0
   -1.2470  -18.5400    0.0000 C   0  0
  5  6  1  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
  7 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 18 20  1  0
  4  1  1  0
 11 21  1  0
M  END

><pIC50 value against TTDS00008>
6.67162039656126

><pIC50 value against TTDR00538>
6.02045162529591

$$$$

          11280715542D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.6353   -8.0787    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6341   -8.9082    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3507   -9.3220    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3489   -7.6648    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0661   -8.0751    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0671   -8.9021    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6867   -9.3810    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7064   -7.5831    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4793   -7.7858    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8153   -8.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4596   -9.2281    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8725   -9.8752    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6409   -9.8413    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9947   -9.1547    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5797   -8.5104    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7661   -9.1175    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1841   -9.7670    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0557  -10.4891    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8242  -10.4538    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3465   -6.8377    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6290   -6.4264    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6265   -5.5993    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3434   -5.1884    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3413   -4.3621    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6233   -3.9499    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9059   -4.3699    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9115   -5.1949    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0566   -3.9468    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6197   -3.1228    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  5  4  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  5  6  2  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  5  8  1  0     0  0
 13 18  1  0     0  0
  9 10  1  0     0  0
 18 19  1  0     0  0
 11  7  1  0     0  0
  4 20  1  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
  4  1  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  2  0     0  0
 24 25  2  0     0  0
 11 12  2  0     0  0
 25 26  1  0     0  0
  3  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  1  0     0  0
 24 28  1  0     0  0
  1  2  1  0     0  0
 25 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.69897000433602

><pIC50 value against TTDR00538>
6.52287874528034

$$$$

  SciTegic01161211253D

 33 37  0  0  0  0            999 V2000
    2.9125   -2.6042    0.0000 N   0  0
    3.6375   -2.1917    0.0000 C   0  0
    2.1958   -2.1917    0.0000 C   0  0
    3.6375   -1.3542    0.0000 N   0  0
    1.4833   -2.6000    0.0000 N   0  0
    2.2000   -1.3542    0.0000 C   0  0
    2.9125   -3.4292    0.0000 C   0  0  2  0  0  0
    0.7708   -2.1875    0.0000 C   0  0
    2.9125   -0.9375    0.0000 C   0  0
    0.7708   -1.3625    0.0000 N   0  0
    4.3500   -0.9500    0.0000 C   0  0
    4.3500   -2.6042    0.0000 O   0  0
    3.5833   -3.9167    0.0000 C   0  0
    1.4833   -0.9417    0.0000 C   0  0
    0.0500   -2.6000    0.0000 N   0  0
    2.2458   -3.9167    0.0000 C   0  0
    5.0625   -1.3667    0.0000 C   0  0
    4.3500   -0.1292    0.0000 C   0  0
    0.0500   -3.4250    0.0000 C   0  0
    3.3250   -4.7042    0.0000 C   0  0  1  0  0  0
    0.0500   -5.0750    0.0000 C   0  0
    5.7833   -0.1292    0.0000 C   0  0
    5.0625    0.2833    0.0000 C   0  0
    5.7750   -0.9542    0.0000 C   0  0
    2.5000   -4.7000    0.0000 C   0  0
    0.0500   -5.9000    0.0000 F   0  0
    0.7625   -3.8292    0.0000 C   0  0
   -0.6625   -3.8292    0.0000 C   0  0
   -0.6625   -4.6542    0.0000 C   0  0
    0.7708   -4.6542    0.0000 C   0  0
    3.8083   -5.3667    0.0000 O   0  0
    6.5000    0.2833    0.0000 O   0  0
    6.5000    1.1083    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  3  1  0
  6  3  2  0
  7  1  1  1
  8  5  2  0
  9  6  1  0
 10 14  2  0
 11  4  1  0
 12  2  2  0
 13  7  1  0
 14  6  1  0
 15  8  1  0
 16  7  1  0
 17 11  2  0
 18 11  1  0
 19 15  1  0
 20 13  1  0
 21 29  1  0
 22 23  1  0
 23 18  2  0
 24 17  1  0
 25 16  1  0
 26 21  1  0
 27 19  2  0
 28 19  1  0
 29 28  2  0
 30 27  1  0
 20 31  1  6
 32 22  1  0
 33 32  1  0
 20 25  1  0
  9  4  1  0
 10  8  1  0
 22 24  2  0
 30 21  2  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDR00538>
6.26360349772336

$$$$

          11280715462D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    0.8875    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1667   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000    1.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5458    1.1708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5458   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8875   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -2.5375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5458    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500    1.6083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1667   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6 16  2  0     0  0
  7 12  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  8  2  0     0  0
 12  2  2  0     0  0
 13 10  2  0     0  0
 14  3  2  0     0  0
 15 11  1  0     0  0
 16  4  1  0     0  0
 17 13  1  0     0  0
 18  7  2  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21  9  2  0     0  0
 22 20  2  0     0  0
 23 15  1  0     0  0
 24 26  1  0     0  0
 25 23  1  0     0  0
 26 25  1  0     0  0
  6 14  1  0     0  0
 18 11  1  0     0  0
 22 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.20065945054642

><pIC50 value against TTDR00538>
5.13076828026902

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    5.3375  -14.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542  -14.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375  -14.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500  -13.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167  -14.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750  -14.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167  -15.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000  -14.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667  -13.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000  -14.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542  -15.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3542  -12.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167  -16.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3792  -14.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792  -15.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667  -12.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875  -13.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250  -16.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292  -17.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292  -12.2667    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3917  -12.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792  -15.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792  -14.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4000  -13.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -16.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7417  -15.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -16.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917  -17.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167  -12.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625  -14.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8 10  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 19  1  0     0  0
 14 11  2  0     0  0
 15  8  1  0     0  0
 16 12  2  0     0  0
 17  9  2  0     0  0
 18 26  1  0     0  0
 19 27  1  0     0  0
 20 12  1  0     0  0
 21 24  2  0     0  0
 22 15  1  0     0  0
 23 10  1  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 25  1  0     0  0
 27 25  1  0     0  0
 28 13  1  0     0  0
 29 21  1  0     0  0
 30 23  1  0     0  0
  8  7  1  0     0  0
 14  6  1  0     0  0
 16 21  1  0     0  0
 18 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDR00538>
6.39794000867204

$$$$

  SciTegic07061118172D

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

><pIC50 value against TTDS00008>
5.86327943284359

><pIC50 value against TTDR00538>
5.64016451766011

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    7.7152  -24.6416    0.0000 N   0  0
    7.7141  -25.4690    0.0000 C   0  0
    8.4289  -25.8819    0.0000 N   0  0
    8.4271  -24.2289    0.0000 C   0  0
    9.1425  -24.6380    0.0000 C   0  0
    9.1427  -25.4690    0.0000 C   0  0
    9.9340  -25.7239    0.0000 N   0  0
   10.4215  -25.0531    0.0000 N   0  0
    9.9328  -24.3810    0.0000 C   0  0
   10.3429  -23.6678    0.0000 C   0  0
   11.1690  -23.6676    0.0000 C   0  0
   11.5800  -22.9531    0.0000 C   0  0
   11.1661  -22.2385    0.0000 C   0  0
   10.3368  -22.2428    0.0000 C   0  0
    9.9295  -22.9578    0.0000 C   0  0
    8.4246  -23.4039    0.0000 N   0  0
   11.5763  -21.5227    0.0000 N   0  0
   12.4050  -22.9519    0.0000 O   0  0
   10.1950  -26.5088    0.0000 C   0  0
    9.7109  -27.1768    0.0000 C   0  0
   10.1966  -27.8437    0.0000 C   0  0
   10.9810  -27.5878    0.0000 C   0  0
   10.9799  -26.7628    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00008>
6.24718356881173

><pIC50 value against TTDR00538>
7.48148606012211

$$$$

          11280714502D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    5.0250  -15.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417  -15.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250  -16.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375  -14.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042  -15.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625  -15.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042  -16.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542  -14.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875  -15.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875  -16.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417  -13.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417  -16.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5542  -13.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667  -16.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417  -18.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4625  -18.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042  -19.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5750  -14.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792  -13.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167  -13.6042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4667  -16.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0875  -14.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667  -15.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9875  -18.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667  -19.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042  -13.5792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4667  -17.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042  -18.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875  -19.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417  -17.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250  -18.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500  -15.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 12  2  0     0  0
 15 30  1  0     0  0
 16 15  1  0     0  0
 17 29  2  0     0  0
 18  8  2  0     0  0
 19 22  2  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 18  1  0     0  0
 23  9  1  0     0  0
 24 16  1  0     0  0
 25 16  2  0     0  0
 26 19  1  0     0  0
 27 21  1  0     0  0
 28 24  2  0     0  0
 29 25  1  0     0  0
 30 27  1  0     0  0
 31 15  1  0     0  0
 32 23  1  0     0  0
 10  7  1  0     0  0
 14  6  1  0     0  0
 13 19  1  0     0  0
 17 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDR00538>
6.69897000433602

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
   16.9926  -24.6660    0.0000 N   0  0
   16.9915  -25.4934    0.0000 C   0  0
   17.7064  -25.9063    0.0000 N   0  0
   17.7046  -24.2531    0.0000 C   0  0
   18.4201  -24.6623    0.0000 C   0  0
   18.4203  -25.4935    0.0000 C   0  0
   19.2129  -25.7479    0.0000 N   0  0
   19.6993  -25.0775    0.0000 N   0  0
   19.2105  -24.4052    0.0000 C   0  0
   19.6207  -23.6920    0.0000 C   0  0
   20.4469  -23.6917    0.0000 C   0  0
   19.6146  -22.2667    0.0000 C   0  0
   19.2072  -22.9818    0.0000 C   0  0
   17.7021  -23.4280    0.0000 N   0  0
   20.4442  -22.2634    0.0000 C   0  0
   20.8545  -22.9782    0.0000 C   0  0
   21.6612  -22.8088    0.0000 C   0  0
   21.7493  -21.9892    0.0000 C   0  0
   20.9971  -21.6522    0.0000 N   0  0
   19.4724  -26.5341    0.0000 C   0  0
   18.9890  -27.2026    0.0000 C   0  0
   19.4753  -27.8692    0.0000 C   0  0
   20.2595  -27.6126    0.0000 C   0  0
   20.2577  -26.7875    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDR00538>
6.13430394008393

$$$$

          11280715452D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   -1.1125   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -1.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3167   -0.7917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4000   -2.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8958   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000    0.4458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8958   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1500    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13  7  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 13  2  0     0  0
 17 11  1  0     0  0
 18  6  1  0     0  0
 19 14  1  0     0  0
  8 10  2  0     0  0
  4  9  1  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.22184874961636

><pIC50 value against TTDR00538>
6.46852108295774

$$$$

          02060813472D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
   10.1402  -24.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1391  -25.5857    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8539  -25.9985    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8521  -24.3455    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5675  -24.7547    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5709  -25.5877    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2901  -25.9990    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0105  -25.5818    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0070  -24.7488    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2832  -24.3329    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2787  -23.5079    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4243  -25.9976    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4257  -24.3460    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7113  -24.7586    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9967  -24.3463    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4236  -26.8226    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7088  -27.2345    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7115  -25.5836    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2824  -24.7590    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5678  -24.3467    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8534  -24.7593    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1388  -24.3470    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8536  -25.5843    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9909  -23.0915    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7019  -23.5033    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4119  -23.0904    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4117  -22.2651    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6951  -21.8543    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9788  -22.2689    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2611  -21.8620    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1271  -23.5017    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1254  -21.8513    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8406  -22.2626    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5544  -21.8489    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2664  -22.2618    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9796  -21.8487    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9787  -21.0228    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2585  -20.6117    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5481  -21.0271    0.0000 C   0  0  0  0  0  0           0  0  0
 15 19  2  0     0  0
  7  8  2  0     0  0
 19 20  1  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
  9 10  2  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 11 24  1  0     0  0
 24 25  2  0     0  0
  2 12  1  0     0  0
  2  3  1  0     0  0
  1 13  1  0     0  0
  3  6  2  0     0  0
 24 29  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
  1  2  2  0     0  0
 26 31  2  0     0  0
 14 15  1  0     0  0
 27 32  1  0     0  0
  5  4  2  0     0  0
 32 33  1  0     0  0
 12 16  1  0     0  0
 33 34  1  0     0  0
  4  1  1  0     0  0
 34 35  2  0     0  0
 16 17  1  0     0  0
 35 36  1  0     0  0
  5 10  1  0     0  0
 36 37  2  0     0  0
 14 18  2  0     0  0
 37 38  1  0     0  0
  6  7  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.86966623150499

><pIC50 value against TTDR00538>
7.04191415147891

$$$$

  SciTegic07111214002D

 38 41  0  0  0  0            999 V2000
   14.6708  -16.5708    0.0000 C   0  0
   13.9686  -17.0039    0.0000 C   0  0
   13.9933  -17.8297    0.0000 C   0  0
   13.2911  -18.2628    0.0000 C   0  0
   12.5642  -17.8700    0.0000 C   0  0
   12.5418  -17.0477    0.0000 C   0  0
   13.2439  -16.6147    0.0000 C   0  0
   11.8621  -18.3031    0.0000 C   0  0
   11.8867  -19.1289    0.0000 C   0  0
   11.1845  -19.5620    0.0000 C   0  0
   10.4577  -19.1692    0.0000 C   0  0
   10.4352  -18.3469    0.0000 C   0  0
   11.1374  -17.9139    0.0000 C   0  0
   15.6773  -13.4260    0.0000 C   0  0
   14.8750  -13.6175    0.0000 C   0  0
   15.9094  -12.6326    0.0000 N   0  0
   14.6764  -15.7465    0.0000 N   0  0
   15.1449  -15.0656    0.0000 C   0  0
   14.6428  -14.4109    0.0000 C   0  0
   13.8641  -14.6871    0.0000 C   0  0
   13.1389  -14.2923    0.0000 C   0  0
   12.4367  -14.7255    0.0000 C   0  0
   12.4604  -15.5494    0.0000 C   0  0
   13.1856  -15.9442    0.0000 C   0  0
   13.8878  -15.5110    0.0000 C   0  0
   11.7107  -14.3348    0.0000 O   0  0
   11.0044  -14.7672    0.0000 C   0  0
   10.2833  -14.3732    0.0000 C   0  0
    9.5811  -14.8064    0.0000 C   0  0
    8.8518  -14.4108    0.0000 C   0  0
    8.1496  -14.8440    0.0000 C   0  0
    8.1733  -15.6679    0.0000 C   0  0
    8.8985  -16.0627    0.0000 C   0  0
    9.6008  -15.6295    0.0000 C   0  0
    7.4711  -16.1011    0.0000 O   0  0
    9.7565  -19.6005    0.0000 O   0  0
    9.7794  -20.4252    0.0000 C   0  0
   16.4953  -17.3608    0.0000 Cl  0  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  5  8  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
 14 15  1  0
 14 16  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 17 25  1  0
 20 25  2  0
 27 28  1  0
 28 29  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
 26 27  1  0
 32 35  1  0
 22 26  1  0
 15 19  1  0
 17  1  1  0
  5  6  2  0
  6  7  1  0
 36 37  1  0
 11 36  1  0
  2  7  2  0
  8  9  1  0
M  END

><pIC50 value against TTDS00008>
5.99567862621736

><pIC50 value against TTDR00538>
5.90308998699194

$$$$

          11280715502D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    8.5767  -17.3045    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0626  -16.6369    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5749  -15.9736    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7914  -16.2301    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7951  -17.0551    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9092  -15.2177    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7270  -15.1293    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2146  -15.7925    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0366  -15.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5243  -16.3715    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1900  -17.1274    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3681  -17.2159    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8804  -16.5485    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0719  -15.8207    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0829  -17.4707    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3634  -17.0572    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6535  -17.4729    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9358  -17.0636    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9321  -16.2386    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6462  -15.8229    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3639  -16.2322    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0719  -14.9957    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0829  -18.2957    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4215  -14.5503    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7557  -13.7985    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6037  -14.6387    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1160  -13.9713    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0612  -14.3734    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5746  -13.7072    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9082  -12.9526    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4216  -12.2886    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6714  -11.5050    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0034  -11.0238    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3393  -11.5105    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5970  -12.2924    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
  8 13  1  0     0  0
  2 13  2  0     0  0
  3  6  2  0     0  0
 15 16  1  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
 14 21  1  0     0  0
 16 21  2  0     0  0
  4 14  1  0     0  0
  5 15  1  0     0  0
 14 22  2  0     0  0
 15 23  2  0     0  0
  6 24  1  0     0  0
 24 25  2  0     0  0
 24 26  1  0     0  0
 26 27  1  0     0  0
  7 28  1  0     0  0
 28 29  1  0     0  0
  1  2  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  1  5  1  0     0  0
  6  7  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.25963731050576

><pIC50 value against TTDR00538>
5.04575749056067

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
    0.9819    0.7042    0.0000 N   0  0
    0.9807   -0.1232    0.0000 C   0  0
    1.6956   -0.5360    0.0000 N   0  0
    1.6937    1.1170    0.0000 C   0  0
    2.4091    0.7078    0.0000 C   0  0
    2.4094   -0.1232    0.0000 C   0  0
    3.1999   -0.3790    0.0000 N   0  0
    3.6882    0.2927    0.0000 N   0  0
    3.1994    0.9648    0.0000 C   0  0
    3.6096    1.6780    0.0000 C   0  0
    4.4357    1.6783    0.0000 C   0  0
    4.8467    2.3927    0.0000 C   0  0
    4.4328    3.1073    0.0000 C   0  0
    3.6035    3.1031    0.0000 C   0  0
    3.1962    2.3881    0.0000 C   0  0
    1.6913    1.9420    0.0000 N   0  0
    5.6717    2.3939    0.0000 O   0  0
    4.8429    3.8232    0.0000 O   0  0
    5.6679    3.8259    0.0000 C   0  0
    6.0853    1.6800    0.0000 C   0  0
    3.4531   -1.1605    0.0000 C   0  0
    2.9685   -1.8282    0.0000 C   0  0
    3.4537   -2.4954    0.0000 C   0  0
    4.2383   -2.2401    0.0000 C   0  0
    4.2378   -1.4151    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
 21 22  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  7 21  1  0
M  END

><pIC50 value against TTDS00008>
5.77211329538633

><pIC50 value against TTDR00538>
5.48148606012211

$$$$

          11280715472D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    7.7917   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -2.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5042   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5042   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9875   -1.5250    0.0000 S   0  0  3  0  0  0           0  0  0
    8.5000   -0.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2125   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9292   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -2.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9250    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9792   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3542   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -0.7917    0.0000 C   0  0  3  0  0  0           0  0  0
   12.0667   -0.1792    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3542    1.0583    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4917    1.0583    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8125   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1625   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7875   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2250   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5000   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10 29  1  0     0  0
 11  3  1  0     0  0
 12 11  1  0     0  0
 13 12  2  0     0  0
 14 19  1  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18 15  1  0     0  0
 19 20  2  0     0  0
 20 12  1  0     0  0
 21 10  2  0     0  0
 22 10  2  0     0  0
 23 18  2  0     0  0
 24 16  2  0     0  0
 25  4  1  0     0  0
 26 16  1  0     0  0
 27 14  1  0     0  0
 28 20  1  0     0  0
 29 33  1  0     0  0
 30 18  1  0     0  0
 31 10  1  0     0  0
 32 26  1  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
 35 25  1  0     0  0
 36 25  1  0     0  0
 37 32  1  0     0  0
  6  5  2  0     0  0
 17  9  2  0     0  0
 14  7  2  0     0  0
M  END

><pIC50 value against TTDS00008>
10.2076083105017

><pIC50 value against TTDR00538>
5.3767507096021

$$$$

  SciTegic01161211232D

 32 34  0  0  0  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    1.2995    2.9981    0.0000 N   0  0
    2.6003    3.7467    0.0000 C   0  0
    3.8969    2.9922    0.0000 C   0  0
    5.1985    3.7378    0.0000 C   0  0
    5.2037    5.2377    0.0000 C   0  0
    6.2450    5.8341    0.0000 Br  0  0
    3.9072    5.9922    0.0000 C   0  0
    2.6056    5.2467    0.0000 C   0  0
    1.5685    5.8503    0.0000 F   0  0
    2.5929    0.7486    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -3.9067   -3.0027    0.0000 C   0  0
   -5.2049   -3.7560    0.0000 C   0  0
   -5.2025   -5.2568    0.0000 C   0  0
   -6.5006   -6.0101    0.0000 C   0  0
   -6.4983   -7.5109    0.0000 N   0  0
   -7.7087   -8.3751    0.0000 C   0  0
   -7.2400   -9.8000    0.0000 C   0  0
   -5.7400   -9.7946    0.0000 C   0  0
   -5.2817   -8.3663    0.0000 C   0  0
    9.0059   -1.8992    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDR00538>
7.04575749056067

$$$$

  SciTegic12131016252D

 25 29  0  0  0  0            999 V2000
    0.2611  -24.9583    0.0000 N   0  0
    0.2599  -25.7857    0.0000 C   0  0
    0.9747  -26.1985    0.0000 N   0  0
    0.9729  -24.5455    0.0000 C   0  0
    1.6883  -24.9547    0.0000 C   0  0
    1.6886  -25.7857    0.0000 C   0  0
    2.4810  -26.0401    0.0000 N   0  0
    2.9674  -25.3698    0.0000 N   0  0
    2.4786  -24.6977    0.0000 C   0  0
    2.8887  -23.9845    0.0000 C   0  0
    3.7149  -23.9842    0.0000 C   0  0
    2.8827  -22.5594    0.0000 C   0  0
    2.4754  -23.2744    0.0000 C   0  0
    0.9705  -23.7205    0.0000 N   0  0
    3.7107  -22.5547    0.0000 C   0  0
    4.1225  -23.2708    0.0000 C   0  0
    4.9467  -23.2713    0.0000 C   0  0
    5.3601  -22.5563    0.0000 C   0  0
    4.9432  -21.8394    0.0000 C   0  0
    4.1204  -21.8425    0.0000 N   0  0
    2.7406  -26.8262    0.0000 C   0  0
    2.2571  -27.4947    0.0000 C   0  0
    2.7434  -28.1611    0.0000 C   0  0
    3.5275  -27.9045    0.0000 C   0  0
    3.5257  -27.0795    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
 21 22  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  7 21  1  0
M  END

><pIC50 value against TTDS00008>
5.35654732351381

><pIC50 value against TTDR00538>
5.67778070526608

$$$$

  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 TTDS00008>
6.16115090926275

><pIC50 value against TTDR00538>
6.69897000433602

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   13.9777  -12.0000    0.0000 N   0  0
   13.9766  -12.8273    0.0000 C   0  0
   14.6914  -13.2402    0.0000 N   0  0
   14.6896  -11.5872    0.0000 C   0  0
   15.4050  -11.9963    0.0000 C   0  0
   15.4052  -12.8274    0.0000 C   0  0
   16.1957  -13.0832    0.0000 N   0  0
   16.6840  -12.4115    0.0000 N   0  0
   16.1953  -11.7393    0.0000 C   0  0
   16.6054  -11.0262    0.0000 C   0  0
   17.4315  -11.0259    0.0000 C   0  0
   17.8425  -10.3115    0.0000 C   0  0
   17.4286   -9.5968    0.0000 C   0  0
   16.5993   -9.6011    0.0000 C   0  0
   16.1920  -10.3161    0.0000 C   0  0
   14.6871  -10.7622    0.0000 N   0  0
   17.8388   -8.8810    0.0000 Cl  0  0
   18.6675  -10.3103    0.0000 O   0  0
   16.4526  -13.8674    0.0000 C   0  0
   15.9680  -14.5351    0.0000 C   0  0
   16.4533  -15.2023    0.0000 C   0  0
   17.2378  -14.9469    0.0000 C   0  0
   17.2373  -14.1220    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00008>
8.36653154442041

><pIC50 value against TTDR00538>
7.17392519729917

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    3.5792   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0625   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0625   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6250   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -5.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6417    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750    0.4458    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0250   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6417   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542    0.4708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 24  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 28  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21 16  1  0     0  0
 22  9  1  0     0  0
 23 18  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 22  1  0     0  0
  7 10  1  0     0  0
 15  6  1  0     0  0
 18 13  1  0     0  0
 29 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDR00538>
6.52287874528034

$$$$

  SciTegic01161211263D

 37 42  0  0  0  0            999 V2000
   11.0726   -1.2963    0.0000 N   0  0
   11.7840   -0.8841    0.0000 C   0  0
   12.4974   -1.2945    0.0000 C   0  0
   13.2125   -0.8830    0.0000 C   0  0
   13.2117   -0.0557    0.0000 C   0  0
   12.4897    0.3582    0.0000 C   0  0
   11.7777   -0.0598    0.0000 C   0  0
   13.9291   -1.2933    0.0000 C   0  0
   14.0132   -2.1133    0.0000 N   0  0
   14.6812   -0.9564    0.0000 S   0  0
   15.2362   -1.5667    0.0000 C   0  0
   14.8224   -2.2822    0.0000 C   0  0
   15.2375   -2.9947    0.0000 C   0  0
   16.0624   -2.9931    0.0000 C   0  0
   16.4702   -2.2729    0.0000 C   0  0
   16.0568   -1.5632    0.0000 C   0  0
   10.3558   -0.8864    0.0000 C   0  0
   10.3604   -0.0565    0.0000 N   0  0
    8.9297   -0.0553    0.0000 N   0  0
    9.6477    0.3576    0.0000 C   0  0
    9.6495    1.1838    0.0000 N   0  0
   10.3666    1.5933    0.0000 C   0  0
   11.2658    2.5876    0.0000 N   0  0
   10.4567    2.4115    0.0000 N   0  0
   11.6770    1.8702    0.0000 C   0  0
   11.1229    1.2552    0.0000 C   0  0
   12.5030    1.8728    0.0000 C   0  0
    9.6463   -1.2971    0.0000 C   0  0
    8.9345   -0.8814    0.0000 C   0  0
    8.2187   -1.2864    0.0000 C   0  0
    8.2134   -2.1110    0.0000 C   0  0
    8.9299   -2.5289    0.0000 C   0  0
    9.6429   -2.1175    0.0000 C   0  0
    7.4954   -2.5230    0.0000 O   0  0
    6.7811   -2.1046    0.0000 C   0  0
    8.9280   -3.3552    0.0000 O   0  0
    8.2109   -3.7647    0.0000 C   0  0
 17 18  2  0
  8  9  2  0
 19 29  1  0
  4  5  2  0
 17 28  1  0
 18 20  1  0
 20 19  2  0
  9 12  1  0
 20 21  1  0
 11 10  1  0
 21 22  1  0
 10  8  1  0
  2  3  2  0
 22 26  1  0
 25 23  1  0
 23 24  1  0
 24 22  2  0
 25 26  2  0
  5  6  1  0
 11 12  2  0
  1  2  1  0
 25 27  1  0
 12 13  1  0
  6  7  2  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
  7  2  1  0
 30 31  1  0
 14 15  1  0
 31 32  2  0
  3  4  1  0
 32 33  1  0
 33 28  2  0
 15 16  2  0
 31 34  1  0
 16 11  1  0
 34 35  1  0
  4  8  1  0
 32 36  1  0
  1 17  1  0
 36 37  1  0
M  END

><pIC50 value against TTDS00008>
5.72124639904717

><pIC50 value against TTDR00538>
5.48148606012211

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   11.5010  -25.3405    0.0000 N   0  0
   11.4999  -26.1687    0.0000 C   0  0
   12.2154  -26.5820    0.0000 N   0  0
   12.2136  -24.9274    0.0000 C   0  0
   12.9297  -25.3369    0.0000 C   0  0
   12.9299  -26.1687    0.0000 C   0  0
   13.7231  -26.4233    0.0000 N   0  0
   14.2099  -25.7524    0.0000 N   0  0
   13.7207  -25.0797    0.0000 C   0  0
   14.1312  -24.3658    0.0000 C   0  0
   14.9581  -24.3656    0.0000 C   0  0
   14.1251  -22.9394    0.0000 C   0  0
   13.7174  -23.6551    0.0000 C   0  0
   12.2111  -24.1016    0.0000 N   0  0
   14.1449  -27.1333    0.0000 C   0  0
   13.7411  -27.8535    0.0000 C   0  0
   14.9706  -27.1229    0.0000 C   0  0
   14.9554  -22.9361    0.0000 C   0  0
   15.3661  -23.6515    0.0000 C   0  0
   16.1735  -23.4819    0.0000 C   0  0
   16.2616  -22.6617    0.0000 C   0  0
   15.5088  -22.3245    0.0000 N   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDS00008>
7.11918640771921

><pIC50 value against TTDR00538>
6.75448733218585

$$$$

  SciTegic01161211242D

 31 33  0  0  0  0            999 V2000
    0.8494   -5.5465    0.0000 Cl  0  0
    6.3284   -5.2953    0.0000 C   0  0
    7.1952   -5.7940    0.0000 O   0  0
    8.0605   -5.2928    0.0000 C   0  0
    8.9284   -5.7905    0.0000 C   0  0
    9.7976   -5.2928    0.0000 C   0  0
   10.6643   -5.7917    0.0000 C   0  0
   10.6642   -6.7917    0.0000 N   0  0
   11.5302   -7.2917    0.0000 C   0  0
   11.5315   -8.2918    0.0000 C   0  0
   12.3954   -8.7956    0.0000 C   0  0
   13.2667   -8.2943    0.0000 C   0  0
   14.1304   -8.7982    0.0000 Br  0  0
   13.2741   -7.2892    0.0000 C   0  0
   12.4015   -6.7905    0.0000 C   0  0
   12.4000   -5.7905    0.0000 F   0  0
   11.5353   -5.2905    0.0000 N   0  0
   11.5340   -4.2849    0.0000 C   0  0
   10.6617   -3.7805    0.0000 N   0  0
    9.7963   -4.2872    0.0000 C   0  0
    8.9284   -3.7793    0.0000 C   0  0
    8.0605   -4.2872    0.0000 C   0  0
    7.1930   -3.7897    0.0000 O   0  0
    6.3284   -4.2922    0.0000 C   0  0
    5.4609   -3.7948    0.0000 C   0  0
    4.5978   -4.2999    0.0000 C   0  0
    3.7258   -3.7998    0.0000 C   0  0
    3.7169   -2.7947    0.0000 N   0  0
    2.8494   -2.2973    0.0000 C   0  0
    4.5889   -2.2947    0.0000 C   0  0
    5.4609   -2.7948    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4 22  2  0
  4  5  1  0
  5  6  2  0
  6 20  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 15  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
  7 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 31  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDR00538>
6.76955107862173

$$$$

  SciTegic01161211262D

 26 29  0  0  0  0            999 V2000
   -3.2262  -15.5781    0.0000 N   0  0
   -3.2274  -16.4054    0.0000 C   0  0
   -2.5126  -16.8183    0.0000 N   0  0
   -2.5144  -15.1654    0.0000 C   0  0
   -1.7991  -15.5745    0.0000 C   0  0
   -1.7988  -16.4054    0.0000 C   0  0
   -1.0084  -16.6620    0.0000 N   0  0
   -0.5201  -15.9895    0.0000 C   0  0
   -1.0088  -15.3175    0.0000 C   0  0
   -2.5168  -14.3405    0.0000 N   0  0
   -1.8037  -13.9258    0.0000 C   0  0
   -1.0865  -14.3407    0.0000 C   0  0
   -0.3739  -13.9267    0.0000 C   0  0
   -0.3759  -13.1008    0.0000 C   0  0
   -1.0965  -12.6908    0.0000 C   0  0
   -1.8063  -13.1070    0.0000 C   0  0
   -1.1019  -11.8658    0.0000 Br  0  0
    0.3049  -15.9892    0.0000 C   0  0
    0.7176  -16.7036    0.0000 C   0  0
    0.3018  -17.4168    0.0000 C   0  0
    0.7139  -18.1306    0.0000 C   0  0
    1.5397  -18.1307    0.0000 C   0  0
    1.9518  -17.4112    0.0000 C   0  0
    1.5373  -16.7003    0.0000 C   0  0
   -3.9421  -16.8173    0.0000 N   0  0
    1.9469  -15.9841    0.0000 C   0  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
  6  7  1  0
 15 17  1  0
  7  8  1  0
  8 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 19  1  0
  2 25  1  0
 11 12  2  0
 24 26  1  0
M  END

><pIC50 value against TTDS00008>
6.69897000433602

><pIC50 value against TTDR00538>
5.04095860767891

$$$$

  SciTegic12131016252D

 20 22  0  0  0  0            999 V2000
   13.9194   -5.7208    0.0000 N   0  0
   13.9182   -6.5482    0.0000 C   0  0
   14.6331   -6.9610    0.0000 N   0  0
   14.6313   -5.3080    0.0000 C   0  0
   15.3466   -5.7172    0.0000 C   0  0
   15.3469   -6.5482    0.0000 C   0  0
   16.1374   -6.8048    0.0000 N   0  0
   16.6257   -6.1323    0.0000 N   0  0
   16.1369   -5.4602    0.0000 C   0  0
   16.5471   -4.7470    0.0000 C   0  0
   17.3732   -4.7467    0.0000 C   0  0
   17.7842   -4.0323    0.0000 C   0  0
   17.3703   -3.3177    0.0000 C   0  0
   16.5410   -3.3219    0.0000 C   0  0
   16.1337   -4.0369    0.0000 C   0  0
   14.6288   -4.4830    0.0000 N   0  0
   17.7804   -2.6018    0.0000 O   0  0
   16.3925   -7.5894    0.0000 C   0  0
   15.8406   -8.2026    0.0000 C   0  0
   17.1995   -7.7607    0.0000 C   0  0
  4  1  1  0
  5  6  1  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
  7 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 18 20  1  0
M  END

><pIC50 value against TTDS00008>
5.83863199776503

><pIC50 value against TTDR00538>
6.03526907894637

$$$$

  SciTegic07111214002D

 36 38  0  0  0  0            999 V2000
   10.6065   -6.3840    0.0000 Cl  0  0
    8.0050   -6.1644    0.0000 N   0  0
    7.2207   -5.0830    0.0000 C   0  0
    6.5083   -4.6683    0.0000 C   0  0
    5.7961   -5.0830    0.0000 C   0  0
    5.7961   -5.9080    0.0000 C   0  0
    6.5084   -6.3226    0.0000 C   0  0
    7.2207   -5.9080    0.0000 C   0  0
    5.0796   -4.6683    0.0000 O   0  0
    4.3631   -5.0830    0.0000 C   0  0
    3.6466   -4.6683    0.0000 C   0  0
    2.9343   -5.0830    0.0000 C   0  0
    2.2178   -4.6683    0.0000 C   0  0
    1.5055   -5.0830    0.0000 C   0  0
    1.5055   -5.9080    0.0000 C   0  0
    2.2178   -6.3226    0.0000 C   0  0
    2.9343   -5.9080    0.0000 C   0  0
    0.7932   -6.3226    0.0000 O   0  0
    8.0036   -6.9898    0.0000 C   0  0
    7.2924   -7.4040    0.0000 C   0  0
    6.5776   -6.9891    0.0000 C   0  0
    5.8622   -7.4033    0.0000 C   0  0
    5.1474   -6.9883    0.0000 C   0  0
    4.4321   -7.4025    0.0000 C   0  0
    3.7194   -6.9844    0.0000 C   0  0
    3.0045   -7.3980    0.0000 C   0  0
    3.0036   -8.2239    0.0000 C   0  0
    3.7235   -8.6345    0.0000 C   0  0
    4.4354   -8.2229    0.0000 C   0  0
    8.0055   -4.8317    0.0000 C   0  0
    8.4895   -5.5007    0.0000 C   0  0
    9.1627   -3.9985    0.0000 C   0  0
    8.3411   -4.0801    0.0000 C   0  0
    2.2911   -8.6316    0.0000 O   0  0
    2.2917   -9.4567    0.0000 C   0  0
    9.4999   -3.2500    0.0000 N   0  0
 12 17  2  0
  9 10  1  0
 15 18  1  0
  5  9  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 31  1  0
 22 23  1  0
 30  3  1  0
 23 24  1  0
  3  4  1  0
 24 25  2  0
  4  5  2  0
 25 26  1  0
  5  6  1  0
 26 27  2  0
  6  7  2  0
 27 28  1  0
  7  8  1  0
 28 29  2  0
 29 24  1  0
 30 31  2  0
  2  8  1  0
  3  8  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 30 33  1  0
 32 33  1  0
 14 15  1  0
 15 16  2  0
 34 35  1  0
 27 34  1  0
 16 17  1  0
 32 36  1  0
M  END

><pIC50 value against TTDS00008>
5.66354026615147

><pIC50 value against TTDR00538>
5.35654732351381

$$$$

  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
    5.7147   -3.3113    0.0000 C   0  0
    5.0114   -2.8805    0.0000 C   0  0
    6.3961   -4.5728    0.0000 C   0  0
    6.4148   -5.3988    0.0000 C   0  0
    7.1750   -4.2997    0.0000 N   0  0
    7.6758   -4.9561    0.0000 C   0  0
    7.2085   -5.6345    0.0000 N   0  0
    7.7093   -6.2888    0.0000 C   0  0
    8.4862   -6.0146    0.0000 C   0  0
    8.4655   -5.1910    0.0000 S   0  0
    5.7088   -5.8242    0.0000 C   0  0
    4.9863   -5.4223    0.0000 C   0  0
    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
    5.8025   -0.8899    0.0000 C   0  0
    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 TTDS00008>
7.53760200210104

><pIC50 value against TTDR00538>
6.21467016498923

$$$$

          11280715152D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    2.9875   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -3.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -4.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4250   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8417   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167    0.2125    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.8417   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 10  2  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14 13  2  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17 14  1  0     0  0
 18 19  1  0     0  0
 19 12  2  0     0  0
 20 18  2  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
  8  6  1  0     0  0
  5 11  1  0     0  0
 14 20  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.0087739243075

><pIC50 value against TTDR00538>
7.15490195998574

$$$$

          05080814042D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
   -1.8308  -18.6315    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8320  -19.4590    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1170  -19.8719    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1188  -18.2187    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4035  -18.6279    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4027  -19.4548    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3127  -19.8658    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0278  -19.4510    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0231  -18.6210    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3071  -18.2136    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3027  -17.3886    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7327  -18.2033    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4447  -17.7864    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0151  -16.9723    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8374  -16.9687    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4212  -16.2564    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4158  -15.4313    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1330  -15.0130    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1280  -14.1887    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4102  -13.7800    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6960  -14.2015    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7045  -15.0245    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5455  -18.2191    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5457  -17.3940    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5469  -19.8709    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2611  -19.4579    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9750  -19.8698    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6895  -19.4572    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4042  -19.8695    0.0000 C   0  0  0  0  0  0           0  0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  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 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
  2 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.85387196432176

><pIC50 value against TTDR00538>
7.27736607746619

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   20.0777  -17.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0766  -18.4732    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7914  -18.8860    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7896  -17.2330    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5050  -17.6422    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5057  -18.4690    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2210  -18.8800    0.0000 N   0  0  0  0  0  0           0  0  0
   22.9361  -18.4652    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9313  -17.6352    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2154  -17.2280    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2110  -16.4030    0.0000 N   0  0  0  0  0  0           0  0  0
   23.6408  -17.2176    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3527  -16.8008    0.0000 N   0  0  0  0  0  0           0  0  0
   22.9233  -15.9867    0.0000 C   0  0  2  0  0  0           0  0  0
   23.7456  -15.9832    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3293  -15.2709    0.0000 C   0  0  1  0  0  0           0  0  0
   23.3239  -14.4460    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0410  -14.0277    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0360  -13.2035    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3183  -12.7948    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6042  -13.2164    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6127  -14.0392    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3618  -18.8851    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6476  -18.4720    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9328  -18.8840    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2187  -18.4709    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5039  -18.8828    0.0000 N   0  0  3  0  0  0           0  0  0
   15.7955  -18.4659    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0829  -18.8743    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0780  -19.6997    0.0000 N   0  0  3  0  0  0           0  0  0
   15.7919  -20.1149    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5108  -19.7049    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3632  -17.2335    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6488  -17.6461    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3616  -20.1089    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  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 17  1  0     0  0
  2 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 14 16  1  0     0  0
  1 33  1  0     0  0
  6  7  1  0     0  0
 33 34  1  0     0  0
  1  2  2  0     0  0
 30 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDR00538>
8.52287874528034

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDR00538>
5.13667713987954

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    7.4152    0.3375    0.0000 N   0  0
    7.4141   -0.4898    0.0000 C   0  0
    8.1289   -0.9027    0.0000 N   0  0
    8.1271    0.7503    0.0000 C   0  0
    8.8425    0.3412    0.0000 C   0  0
    8.8427   -0.4899    0.0000 C   0  0
    9.6332   -0.7457    0.0000 N   0  0
   10.1215   -0.0740    0.0000 N   0  0
    9.6328    0.5982    0.0000 C   0  0
   10.0429    1.3113    0.0000 C   0  0
   10.8690    1.3116    0.0000 C   0  0
   11.2800    2.0260    0.0000 C   0  0
   10.8661    2.7407    0.0000 C   0  0
   10.0368    2.7364    0.0000 C   0  0
    9.6295    2.0214    0.0000 C   0  0
    8.1246    1.5753    0.0000 N   0  0
   10.0337   -1.4670    0.0000 C   0  0
   10.8586   -1.4807    0.0000 C   0  0
    9.6094   -2.1744    0.0000 C   0  0
   11.2763    3.4565    0.0000 O   0  0
   12.1050    2.0272    0.0000 F   0  0
  5  6  1  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
M  END

><pIC50 value against TTDS00008>
5.8153085691824

><pIC50 value against TTDR00538>
5.98296666070122

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
   13.4527  -14.4208    0.0000 N   0  0
   13.4516  -15.2482    0.0000 C   0  0
   14.1664  -15.6610    0.0000 N   0  0
   14.1646  -14.0080    0.0000 C   0  0
   14.8800  -14.4172    0.0000 C   0  0
   14.8802  -15.2482    0.0000 C   0  0
   15.6727  -15.5026    0.0000 N   0  0
   16.1590  -14.8323    0.0000 N   0  0
   15.6703  -14.1602    0.0000 C   0  0
   16.0804  -13.4470    0.0000 C   0  0
   16.9065  -13.4467    0.0000 C   0  0
   16.0743  -12.0219    0.0000 C   0  0
   15.6670  -12.7369    0.0000 C   0  0
   14.1621  -13.1830    0.0000 N   0  0
   16.9038  -12.0186    0.0000 C   0  0
   17.3141  -12.7333    0.0000 C   0  0
   18.1207  -12.5639    0.0000 N   0  0
   18.2088  -11.7445    0.0000 C   0  0
   17.4567  -11.4076    0.0000 C   0  0
   15.9322  -16.2887    0.0000 C   0  0
   15.4488  -16.9572    0.0000 C   0  0
   15.9351  -17.6236    0.0000 C   0  0
   16.7192  -17.3670    0.0000 C   0  0
   16.7174  -16.5420    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00008>
6.87289520163519

><pIC50 value against TTDR00538>
7.07058107428571

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -5.4348  -24.4916    0.0000 N   0  0
   -5.4359  -25.3190    0.0000 C   0  0
   -4.7211  -25.7319    0.0000 N   0  0
   -4.7229  -24.0789    0.0000 C   0  0
   -4.0075  -24.4880    0.0000 C   0  0
   -4.0073  -25.3190    0.0000 C   0  0
   -3.2168  -25.5756    0.0000 N   0  0
   -2.7285  -24.9031    0.0000 N   0  0
   -3.2172  -24.2310    0.0000 C   0  0
   -2.8071  -23.5178    0.0000 C   0  0
   -1.9810  -23.5176    0.0000 C   0  0
   -1.5700  -22.8031    0.0000 C   0  0
   -1.9839  -22.0885    0.0000 C   0  0
   -2.8132  -22.0928    0.0000 C   0  0
   -3.2205  -22.8078    0.0000 C   0  0
   -4.7254  -23.2539    0.0000 N   0  0
   -1.5737  -21.3727    0.0000 F   0  0
   -0.7450  -22.8019    0.0000 O   0  0
   -2.9622  -26.3643    0.0000 C   0  0
   -3.4469  -27.0319    0.0000 C   0  0
   -2.9618  -27.6992    0.0000 C   0  0
   -2.1772  -27.4440    0.0000 C   0  0
   -2.1775  -26.6191    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00008>
6.97469413473523

><pIC50 value against TTDR00538>
6.49757288001557

$$$$

          11280715452D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -0.9583   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -1.5542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2458   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -0.7292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2208   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.9667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2458    0.5083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9958    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0458   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13  9  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 13  2  0     0  0
 17 11  1  0     0  0
 18  4  1  0     0  0
 19  7  1  0     0  0
 20 14  1  0     0  0
  5  7  2  0     0  0
  8 10  2  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDR00538>
6.69897000433602

$$$$

  CDK    9/16/09,10:7

 27 30  0  0  0  0  0  0  0  0999 V2000
   14.2367   -8.0942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2354   -8.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9476   -9.3334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9456   -7.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6630   -8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6635   -8.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4537   -9.1772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9415   -8.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4528   -7.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7044   -7.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5118   -6.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7660   -6.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2139   -5.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4043   -5.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1539   -6.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7077   -9.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1549  -10.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4095  -11.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2164  -11.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7683  -10.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5109  -10.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9418   -6.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4689   -4.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2747   -4.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9164   -4.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8273   -5.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6331   -4.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 13 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.95860731484178

><pIC50 value against TTDR00538>
5.88605664769316

$$$$

  SciTegic12131016252D

 25 29  0  0  0  0            999 V2000
    8.5736    0.6625    0.0000 N   0  0
    8.5724   -0.1648    0.0000 C   0  0
    9.2872   -0.5777    0.0000 N   0  0
    9.2854    1.0753    0.0000 C   0  0
   10.0008    0.6662    0.0000 C   0  0
   10.0011   -0.1649    0.0000 C   0  0
   10.7929   -0.4196    0.0000 N   0  0
   11.2799    0.2510    0.0000 N   0  0
   10.7911    0.9232    0.0000 C   0  0
   11.2012    1.6363    0.0000 C   0  0
   12.0274    1.6366    0.0000 C   0  0
   11.1952    3.0614    0.0000 N   0  0
   10.7879    2.3464    0.0000 C   0  0
    9.2830    1.9003    0.0000 N   0  0
   12.0244    3.0657    0.0000 C   0  0
   12.4350    2.3500    0.0000 C   0  0
   13.2582    2.3487    0.0000 C   0  0
   13.6718    3.0623    0.0000 C   0  0
   13.2562    3.7788    0.0000 C   0  0
   12.4344    3.7765    0.0000 C   0  0
   11.0508   -1.2006    0.0000 C   0  0
   10.5670   -1.8688    0.0000 C   0  0
   11.0530   -2.5355    0.0000 C   0  0
   11.8373   -2.2793    0.0000 C   0  0
   11.8358   -1.4543    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
 21 22  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  7 21  1  0
M  END

><pIC50 value against TTDS00008>
5.79588001734407

><pIC50 value against TTDR00538>
6.26760624017703

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   11.4819  -10.3041    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4807  -11.1315    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1956  -11.5444    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1938   -9.8914    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9091  -10.3005    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9099  -11.1273    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6252  -11.5383    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3402  -11.1235    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3355  -10.2936    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6196   -9.8863    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6152   -9.0614    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0450   -9.8760    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7569   -9.4591    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3275   -8.6451    0.0000 C   0  0  2  0  0  0           0  0  0
   15.1497   -8.6415    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7335   -7.9293    0.0000 C   0  0  1  0  0  0           0  0  0
   14.7281   -7.1043    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4452   -6.6861    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4402   -5.8619    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7225   -5.4532    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0084   -5.8747    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0169   -6.6976    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7673   -9.8918    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7671   -9.0668    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0526   -8.6545    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7659  -11.5434    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0518  -11.1304    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0524   -7.8295    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -7.4168    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4807   -7.8321    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1946   -7.4201    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1948   -6.5942    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4752   -6.1820    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7643   -6.5964    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  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 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  2 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 25 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 14 11  1  1     0  0
 29 30  2  0     0  0
 15 14  1  0     0  0
 30 31  1  0     0  0
 16 15  1  0     0  0
 31 32  2  0     0  0
 14 16  1  0     0  0
 32 33  1  0     0  0
  6  7  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.18708664335714

><pIC50 value against TTDR00538>
7.16749108729376

$$$$

  SciTegic12131016252D

 29 32  0  0  0  0            999 V2000
    8.5486   -0.8625    0.0000 N   0  0
    8.5474   -1.6898    0.0000 C   0  0
    9.2622   -2.1027    0.0000 N   0  0
    9.2604   -0.4497    0.0000 C   0  0
    9.9758   -0.8588    0.0000 C   0  0
    9.9761   -1.6899    0.0000 C   0  0
   10.7685   -1.9443    0.0000 N   0  0
   11.2549   -1.2740    0.0000 N   0  0
   10.7661   -0.6018    0.0000 C   0  0
   11.1762    0.1113    0.0000 C   0  0
   12.0024    0.1116    0.0000 C   0  0
   11.1702    1.5364    0.0000 C   0  0
   10.7629    0.8214    0.0000 C   0  0
    9.2580    0.3753    0.0000 N   0  0
   11.1899   -2.6535    0.0000 C   0  0
   10.7864   -3.3731    0.0000 C   0  0
   12.0149   -2.6432    0.0000 C   0  0
   11.9996    1.5397    0.0000 C   0  0
   12.4100    0.8250    0.0000 C   0  0
   13.2165    0.9944    0.0000 C   0  0
   13.3047    1.8139    0.0000 C   0  0
   12.5535    2.1518    0.0000 N   0  0
   12.1360    2.8633    0.0000 C   0  0
   12.5434    3.5807    0.0000 O   0  0
   11.3110    2.8574    0.0000 O   0  0
   12.1258    4.2995    0.0000 C   0  0
   12.5332    5.0154    0.0000 C   0  0
   11.3008    4.2887    0.0000 C   0  0
   11.6631    4.9853    0.0000 C   0  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
 10 11  2  0
 22 23  1  0
 11 19  1  0
 23 24  1  0
 23 25  2  0
 18 12  1  0
 24 26  1  0
  2  3  1  0
 26 27  1  0
 12 13  2  0
 26 28  1  0
 13 10  1  0
 26 29  1  0
M  END

><pIC50 value against TTDS00008>
6.8153085691824

><pIC50 value against TTDR00538>
6.74714696902011

$$$$

  SciTegic07111214002D

 39 42  0  0  0  0            999 V2000
    3.5207   -9.1448    0.0000 N   0  0
    2.7357   -8.0581    0.0000 C   0  0
    2.0227   -7.6473    0.0000 C   0  0
    1.3098   -8.0581    0.0000 C   0  0
    1.3098   -8.8840    0.0000 C   0  0
    2.0227   -9.2990    0.0000 C   0  0
    2.7357   -8.8840    0.0000 C   0  0
    0.5926   -7.6473    0.0000 O   0  0
   -0.1245   -8.0581    0.0000 C   0  0
   -0.8416   -7.6473    0.0000 C   0  0
   -1.5546   -8.0581    0.0000 C   0  0
   -2.2717   -7.6473    0.0000 C   0  0
   -2.9805   -8.0581    0.0000 C   0  0
   -2.9805   -8.8840    0.0000 C   0  0
   -2.2717   -9.2990    0.0000 C   0  0
   -1.5546   -8.8840    0.0000 C   0  0
   -3.6977   -9.2990    0.0000 O   0  0
    3.5194   -9.9710    0.0000 C   0  0
    2.8075  -10.3814    0.0000 C   0  0
    2.0920   -9.9702    0.0000 C   0  0
    1.3760  -10.3806    0.0000 C   0  0
    0.6605   -9.9694    0.0000 C   0  0
   -0.0555  -10.3798    0.0000 C   0  0
   -0.7689   -9.9655    0.0000 C   0  0
   -1.4843  -10.3752    0.0000 C   0  0
   -1.4852  -11.2020    0.0000 C   0  0
   -0.7647  -11.6172    0.0000 C   0  0
   -0.0522  -11.2009    0.0000 C   0  0
    3.5213   -7.8066    0.0000 C   0  0
    4.0030   -8.4726    0.0000 C   0  0
    4.8160   -8.3889    0.0000 C   0  0
    5.1538   -7.6402    0.0000 C   0  0
    4.6721   -6.9743    0.0000 C   0  0
    3.8526   -7.0570    0.0000 C   0  0
   -2.1969  -11.6127    0.0000 N   0  0
   -2.9084  -11.2018    0.0000 C   0  0
   -2.1970  -12.4344    0.0000 C   0  0
    5.0086   -6.2246    0.0000 N   0  0
    6.1911   -9.8293    0.0000 Cl  0  0
  1 18  1  0
 18 19  1  0
 19 20  1  0
  1 30  1  0
 20 21  1  0
 29  2  1  0
 21 22  1  0
  2  3  1  0
 22 23  1  0
  3  4  2  0
 23 24  2  0
  4  5  1  0
 24 25  1  0
  5  6  2  0
 25 26  2  0
  6  7  1  0
 26 27  1  0
  1  7  1  0
 27 28  2  0
 28 23  1  0
 29 30  2  0
  2  7  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 14 15  2  0
 26 35  1  0
 15 16  1  0
 35 36  1  0
 11 16  2  0
 35 37  1  0
  8  9  1  0
 33 38  1  0
 14 17  1  0
  4  8  1  0
M  END

><pIC50 value against TTDS00008>
5.89962945488244

><pIC50 value against TTDR00538>
5.71896663275227

$$$$

          11280715452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00008>
7.29242982390206

><pIC50 value against TTDR00538>
5.07572071393812

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    8.8861  -18.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8849  -19.3732    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5997  -19.7860    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5979  -18.1330    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3133  -18.5422    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3141  -19.3690    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0294  -19.7800    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7444  -19.3652    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7396  -18.5352    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0237  -18.1280    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0194  -17.3030    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4491  -18.1176    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1611  -17.7008    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7316  -16.8867    0.0000 C   0  0  2  0  0  0           0  0  0
   12.5539  -16.8832    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1376  -16.1709    0.0000 C   0  0  1  0  0  0           0  0  0
   12.1323  -15.3460    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8493  -14.9277    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8444  -14.1035    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1267  -13.6948    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4126  -14.1164    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4211  -14.9392    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1701  -19.7851    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4560  -19.3720    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7412  -19.7840    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0270  -19.3709    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3122  -19.7828    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6039  -19.3659    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8912  -19.7743    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8863  -20.5997    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6003  -21.0149    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3192  -20.6049    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1715  -18.1335    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4571  -18.5461    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  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 17  1  0     0  0
  2 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 14 16  1  0     0  0
  1 33  1  0     0  0
  6  7  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.3767507096021

><pIC50 value against TTDR00538>
8.30102999566398

$$$$

          11280715422D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -0.7750    0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4875   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625    1.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2000    1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2000   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7750   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2000   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2000    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    2.0000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.4875   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3667    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6 16  2  0     0  0
  7 12  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  8  2  0     0  0
 12  2  2  0     0  0
 13 10  2  0     0  0
 14  3  2  0     0  0
 15 11  1  0     0  0
 16  4  1  0     0  0
 17 13  1  0     0  0
 18  7  2  0     0  0
 19 22  1  0     0  0
 20 24  1  0     0  0
 21 23  1  0     0  0
 22 15  1  0     0  0
 23  9  2  0     0  0
 24 19  1  0     0  0
 25 21  2  0     0  0
  6 14  1  0     0  0
 18 11  1  0     0  0
 25 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDR00538>
5.86646109162978

$$$$

  CDK    9/16/09,10:2

 40 43  0  0  0  0  0  0  0  0999 V2000
   11.7731  -18.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719  -19.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4848  -19.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4828  -18.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2010  -18.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2021  -19.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9180  -19.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6334  -19.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6283  -18.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9119  -18.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9071  -17.3053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6193  -16.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3315  -17.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0433  -16.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0391  -16.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3172  -15.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6085  -16.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7598  -17.2939    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7506  -15.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4680  -16.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1796  -15.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8938  -16.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6049  -15.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5996  -14.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8772  -14.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690  -14.8117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3354  -18.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0472  -17.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583  -18.1370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0568  -19.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0556  -20.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3406  -21.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3442  -18.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6294  -18.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3449  -19.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9153  -18.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004  -18.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862  -18.5525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7715  -18.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870  -19.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 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 
 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 
 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 21  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
 27 28  3  0  0  0  0 
  9 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 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 
 29 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  2  0  0  0  0 
 33 35  2  0  0  0  0 
 16 17  2  0  0  0  0 
 34 36  2  0  0  0  0 
 17 12  1  0  0  0  0 
 36 37  1  0  0  0  0 
  5  4  2  0  0  0  0 
 37 38  1  0  0  0  0 
 14 18  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 38 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.06641148980335

><pIC50 value against TTDR00538>
10.0969100130081

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
   11.3582   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3570   -1.8567    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0720   -2.2697    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0702   -0.6165    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7856   -1.0256    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7864   -1.8525    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5018   -2.2636    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2169   -1.8487    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2122   -1.0187    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4962   -0.6114    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4918    0.2136    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9218   -0.6011    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6337   -0.1841    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2042    0.6300    0.0000 C   0  0  2  0  0  0           0  0  0
   15.0265    0.6336    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6102    1.3459    0.0000 C   0  0  1  0  0  0           0  0  0
   14.6048    2.1710    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3220    2.5892    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3170    3.4135    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5992    3.8222    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8850    3.4007    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8935    2.5777    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6441   -2.2690    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9296   -1.8541    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2152   -2.2655    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2141   -3.0915    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9334   -3.5044    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6448   -3.0907    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4998   -3.5043    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7850   -3.0922    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7873   -2.2663    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0767   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3599   -2.2637    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3583   -3.0897    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0736   -3.5063    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  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 17  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2 23  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 14 11  1  1     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
 30 35  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
M  END

><pIC50 value against TTDS00008>
6.76955107862173

><pIC50 value against TTDR00538>
7.09691001300806

$$$$

          11280715122D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    3.1542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -4.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  2  1  0     0  0
 12 10  2  0     0  0
 13 19  2  0     0  0
 14  4  1  0     0  0
 15 11  2  0     0  0
 16 13  1  0     0  0
 17 22  1  0     0  0
 18  3  2  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 14  1  0     0  0
 23 20  2  0     0  0
 24 17  1  0     0  0
 25  8  1  0     0  0
 26  9  1  0     0  0
 27 23  1  0     0  0
 28 16  2  0     0  0
 29 28  1  0     0  0
 30 29  2  0     0  0
 31 27  1  0     0  0
 32 25  1  0     0  0
 33 26  1  0     0  0
  9  8  2  0     0  0
 32 33  1  0     0  0
  7 10  1  0     0  0
 12 13  1  0     0  0
 30 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.15490195998574

><pIC50 value against TTDR00538>
5.0515870342214

$$$$

          02060813472D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    6.1152   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1141   -2.0773    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8289   -2.4902    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8271   -0.8372    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5425   -1.2463    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5459   -2.0794    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2651   -2.4907    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9855   -2.0735    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9820   -1.2404    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2582   -0.8245    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2537    0.0004    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4007   -0.8376    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3993   -2.4893    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6851   -2.0762    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9659    0.4169    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6808    0.0028    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3909    0.4157    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3906    1.2410    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6740    1.6518    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9577    1.2372    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1061    0.0044    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2410    1.6457    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6858   -1.2512    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9703   -2.4881    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2562   -2.0751    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5414   -2.4870    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1044    1.6547    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8196    1.2435    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5333    1.6572    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2471    1.2435    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9603    1.6566    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9594    2.4825    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2392    2.8936    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5288    2.4782    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6753    1.2450    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6763    0.4200    0.0000 C   0  0  0  0  0  0           0  0  0
  5 10  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
  8  9  1  0     0  0
 17 21  2  0     0  0
  9 10  2  0     0  0
 20 22  2  0     0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
 14 24  1  0     0  0
 24 25  1  0     0  0
  1 12  1  0     0  0
 25 26  1  0     0  0
 12 23  1  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  2 13  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  2  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
  1  2  2  0     0  0
 31 32  2  0     0  0
 11 15  1  0     0  0
 32 33  1  0     0  0
 15 16  2  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
  5  4  2  0     0  0
 31 35  1  0     0  0
  4  1  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.29929628285498

><pIC50 value against TTDR00538>
5.11294562194904

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    3.5417  -15.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625  -15.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417  -15.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542  -14.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0250  -15.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792  -15.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0250  -16.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750  -14.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042  -15.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042  -15.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625  -13.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667  -16.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792  -13.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417  -18.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5875  -15.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917  -14.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042  -13.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375  -13.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6042  -14.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875  -16.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9875  -15.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167  -13.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.4667  -17.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667  -17.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000  -17.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792  -18.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875  -16.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667  -15.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917  -18.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083  -18.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 23  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 19  2  0     0  0
 18 11  1  0     0  0
 19 16  1  0     0  0
 20 10  1  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23 24  1  0     0  0
 24 27  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 20  1  0     0  0
 28 21  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
  7 10  1  0     0  0
 15  6  1  0     0  0
 17 13  1  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDR00538>
7

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    4.2667  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792  -14.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -15.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -15.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -16.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000  -14.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875  -13.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917  -16.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792  -19.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8042  -13.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125  -16.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167  -14.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292  -13.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667  -18.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625  -13.4375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7125  -16.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292  -14.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125  -15.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8500  -13.4125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.6667  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -17.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7125  -17.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -19.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -17.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -15.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 19  1  0     0  0
 14 11  2  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 22  2  0     0  0
 18 25  1  0     0  0
 19 26  1  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 16  1  0     0  0
 23  9  1  0     0  0
 24 17  1  0     0  0
 25 27  1  0     0  0
 26 27  1  0     0  0
 27 30  1  0     0  0
 28 21  1  0     0  0
 29 13  1  0     0  0
 30 28  1  0     0  0
 31 23  1  0     0  0
 10  7  1  0     0  0
 15  6  1  0     0  0
 14 17  1  0     0  0
 18 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.25963731050576

><pIC50 value against TTDR00538>
6.69897000433602

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
   12.6486  -17.6083    0.0000 N   0  0
   12.6474  -18.4357    0.0000 C   0  0
   13.3622  -18.8485    0.0000 N   0  0
   13.3604  -17.1955    0.0000 C   0  0
   14.0758  -17.6047    0.0000 C   0  0
   14.0761  -18.4357    0.0000 C   0  0
   14.8666  -18.6915    0.0000 N   0  0
   15.3549  -18.0198    0.0000 N   0  0
   14.8661  -17.3477    0.0000 C   0  0
   15.2762  -16.6345    0.0000 C   0  0
   16.1024  -16.6342    0.0000 C   0  0
   16.5134  -15.9198    0.0000 C   0  0
   16.0994  -15.2052    0.0000 C   0  0
   15.2702  -15.2094    0.0000 C   0  0
   14.8629  -15.9244    0.0000 C   0  0
   13.3580  -16.3705    0.0000 N   0  0
   17.3384  -15.9186    0.0000 O   0  0
   16.5096  -14.4893    0.0000 O   0  0
   17.3346  -14.4866    0.0000 C   0  0
   15.1235  -19.4757    0.0000 C   0  0
   14.6389  -20.1434    0.0000 C   0  0
   15.1241  -20.8106    0.0000 C   0  0
   15.9087  -20.5553    0.0000 C   0  0
   15.9082  -19.7303    0.0000 C   0  0
   17.7447  -13.7708    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
 11 12  1  0
 19 25  1  0
M  END

><pIC50 value against TTDS00008>
6.96257350205938

><pIC50 value against TTDR00538>
6.11463877996849

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   -6.0518   -6.4033    0.0000 N   0  0
   -6.0506   -7.2311    0.0000 C   0  0
   -5.3322   -7.6442    0.0000 N   0  0
   -5.3340   -5.9903    0.0000 C   0  0
   -4.6183   -6.3996    0.0000 C   0  0
   -4.6180   -7.2312    0.0000 C   0  0
   -3.8252   -7.4857    0.0000 N   0  0
   -3.3385   -6.8151    0.0000 N   0  0
   -3.8276   -6.1425    0.0000 C   0  0
   -3.4172   -5.4290    0.0000 C   0  0
   -2.5907   -5.4287    0.0000 C   0  0
   -3.4233   -4.0032    0.0000 C   0  0
   -3.8308   -4.7186    0.0000 C   0  0
   -5.3365   -5.1649    0.0000 N   0  0
   -3.4035   -8.1953    0.0000 C   0  0
   -3.8073   -8.9153    0.0000 C   0  0
   -2.5781   -8.1850    0.0000 C   0  0
   -2.5934   -3.9999    0.0000 C   0  0
   -2.1828   -4.7150    0.0000 C   0  0
   -1.3758   -4.5455    0.0000 C   0  0
   -1.2877   -3.7255    0.0000 C   0  0
   -2.0392   -3.3875    0.0000 O   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDS00008>
5.53760200210104

><pIC50 value against TTDR00538>
6.01592296609717

$$$$

  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
    3.1292   -4.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -3.5795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798   -4.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -2.5794   -6.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901   -5.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027   -6.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077   -6.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -7.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -6.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337   -3.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 TTDS00008>
6

><pIC50 value against TTDR00538>
6.09691001300806

$$$$

  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 TTDS00008>
5.60205999132796

><pIC50 value against TTDR00538>
6.58502665202918

$$$$

          05080814032D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    0.0622   -8.5970    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7793   -8.1834    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7764   -7.3521    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0604   -6.9427    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6531   -8.1838    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6519   -7.3588    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4361   -7.1027    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9221   -7.7694    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4381   -8.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0566   -6.1170    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7698   -5.7009    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4845   -6.1153    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4719   -4.4640    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7622   -4.8818    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1938   -4.8734    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1966   -5.6957    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9796   -5.9472    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4607   -5.2803    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9751   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2276   -3.8305    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0346   -3.6561    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5840   -4.2696    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3904   -4.0956    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6435   -3.3088    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0841   -2.6957    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2798   -2.8729    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9446   -4.7076    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.6900   -6.3171    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4974   -6.1442    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7531   -5.3601    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5564   -5.1860    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1133   -5.7962    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.8610   -6.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0517   -6.7603    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9129   -5.6202    0.0000 N   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
 23 27  1  0     0  0
  5  1  1  0     0  0
  7 28  1  0     0  0
 15 13  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  3  4  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.31875876262441

><pIC50 value against TTDR00538>
7.45593195564972

$$$$

          02060813472D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -0.3139  -15.9291    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3151  -16.7565    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3997  -17.1694    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3979  -15.5164    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1133  -15.9255    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167  -16.7586    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8359  -17.1699    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5563  -16.7527    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5529  -15.9196    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8291  -15.5037    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8245  -14.6787    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0285  -15.5168    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7429  -15.9295    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4574  -15.5171    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7427  -16.7545    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1718  -15.9298    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8864  -15.5175    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6008  -15.9302    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.3153  -15.5178    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6006  -16.7552    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5367  -14.2623    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500  -14.6712    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9617  -14.2555    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9576  -13.4296    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2358  -13.0212    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5271  -13.4393    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8083  -13.0344    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6692  -13.0122    0.0000 Br  0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 13 15  2  0     0  0
  5  4  2  0     0  0
 14 16  2  0     0  0
  4  1  1  0     0  0
 16 17  1  0     0  0
  5 10  1  0     0  0
 17 18  1  0     0  0
  6  7  1  0     0  0
 18 19  1  0     0  0
  7  8  2  0     0  0
 18 20  1  0     0  0
  8  9  1  0     0  0
 11 21  1  0     0  0
  9 10  2  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
  1 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.35763441915503

><pIC50 value against TTDR00538>
8

$$$$

  CDK    9/16/09,10:7

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.0530  -16.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518  -16.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7640  -17.2569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7620  -15.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796  -16.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4801  -16.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2705  -17.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7584  -16.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2696  -15.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5213  -14.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3287  -14.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5830  -14.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0309  -13.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2212  -13.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9706  -14.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5245  -17.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9716  -18.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2262  -19.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0333  -19.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5853  -18.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278  -18.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7582  -14.7809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2896  -20.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7392  -20.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.22184874961636

><pIC50 value against TTDR00538>
6.15490195998574

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00008>
8.92081875395237

><pIC50 value against TTDR00538>
7.30980391997149

$$$$

  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
   15.7478  -22.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    5.7854  -26.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706  -26.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622  -26.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495  -26.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446  -27.3455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586  -27.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775  -27.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 
  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 
 20 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.45593195564972

><pIC50 value against TTDR00538>
7.49485002168009

$$$$

  SciTegic10121214042D

 31 34  0  0  0  0            999 V2000
    3.0422  -19.4792    0.0000 C   0  0
    3.7526  -19.0609    0.0000 C   0  0
    3.0422  -20.3042    0.0000 C   0  0
    3.7469  -18.2359    0.0000 N   0  0
    2.3261  -19.0667    0.0000 C   0  0
    4.4687  -19.4620    0.0000 N   0  0
    2.3261  -20.7167    0.0000 C   0  0
    1.6156  -20.3042    0.0000 C   0  0
    4.4573  -17.8120    0.0000 C   0  0
    1.6156  -19.4792    0.0000 C   0  0
    4.4401  -16.9870    0.0000 C   0  0
    3.7526  -20.7167    0.0000 N   0  0
   -0.5328  -23.1859    0.0000 N   0  0
    5.1448  -16.5745    0.0000 C   0  0
    4.4745  -20.2984    0.0000 C   0  0
    0.8995  -20.7167    0.0000 O   0  0
    5.1734  -18.2245    0.0000 C   0  0
    0.1891  -22.7734    0.0000 C   0  0
    5.8667  -16.9812    0.0000 C   0  0
    0.1776  -21.9542    0.0000 C   0  0  2  0  0  0
    0.8995  -21.5417    0.0000 C   0  0
    3.7183  -16.5917    0.0000 F   0  0
    5.8781  -17.8062    0.0000 C   0  0
    0.8995  -19.0667    0.0000 O   0  0
    6.5886  -16.5573    0.0000 Br  0  0
   -1.2489  -22.7620    0.0000 C   0  0
   -0.5442  -24.0109    0.0000 C   0  0
   -1.2489  -21.9370    0.0000 C   0  0
   -0.5270  -21.5359    0.0000 C   0  0
    0.1891  -19.4792    0.0000 C   0  0
    0.4624  -21.1799    0.0000 H   0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  1  2  0
  6  2  2  0
  7  3  2  0
  8 10  2  0
  9  4  1  0
 10  5  1  0
 11  9  1  0
 12  3  1  0
 13 18  1  0
 14 11  2  0
 15 12  2  0
 16  8  1  0
 17  9  2  0
 18 20  1  0
 19 23  2  0
 20 21  1  1
 21 16  1  0
 22 11  1  0
 23 17  1  0
 24 10  1  0
 25 19  1  0
 26 28  1  0
 27 13  1  0
 28 29  1  0
 29 20  1  0
 30 24  1  0
  8  7  1  0
 15  6  1  0
 14 19  1  0
 13 26  1  0
 20 31  1  6
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDR00538>
6.82390874094432

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    0.1444  -18.9625    0.0000 N   0  0
    0.1432  -19.7898    0.0000 C   0  0
    0.8581  -20.2027    0.0000 N   0  0
    0.8563  -18.5497    0.0000 C   0  0
    1.5716  -18.9588    0.0000 C   0  0
    1.5719  -19.7899    0.0000 C   0  0
    2.3624  -20.0457    0.0000 N   0  0
    2.8507  -19.3740    0.0000 N   0  0
    2.3619  -18.7018    0.0000 C   0  0
    2.7721  -17.9887    0.0000 C   0  0
    3.5982  -17.9884    0.0000 C   0  0
    4.0092  -17.2740    0.0000 C   0  0
    3.5953  -16.5593    0.0000 C   0  0
    2.7660  -16.5636    0.0000 C   0  0
    2.3587  -17.2786    0.0000 C   0  0
    0.8538  -17.7247    0.0000 N   0  0
    4.0054  -15.8435    0.0000 Cl  0  0
    4.8342  -17.2728    0.0000 O   0  0
    2.6193  -20.8299    0.0000 C   0  0  1  0  0  0
    2.1347  -21.4976    0.0000 C   0  0
    2.6200  -22.1648    0.0000 C   0  0
    3.4045  -21.9094    0.0000 O   0  0
    3.4040  -21.0845    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  6
M  END

><pIC50 value against TTDS00008>
7.18045606445813

><pIC50 value against TTDR00538>
5.80134291304558

$$$$

  SciTegic01161211233D

 25 29  0  0  0  0            999 V2000
   10.1326   -6.3765    0.0000 N   0  0
   10.8442   -5.9641    0.0000 C   0  0
   11.5580   -6.3747    0.0000 C   0  0
   12.2732   -5.9630    0.0000 C   0  0
   12.2723   -5.1356    0.0000 C   0  0
   11.5503   -4.7215    0.0000 C   0  0
   10.8380   -5.1397    0.0000 C   0  0
   12.9900   -6.3735    0.0000 C   0  0
   13.0742   -7.1937    0.0000 N   0  0
   13.7424   -6.0365    0.0000 S   0  0
   14.2975   -6.6469    0.0000 C   0  0
   13.8835   -7.3626    0.0000 C   0  0
   14.2988   -8.0753    0.0000 C   0  0
   15.1238   -8.0736    0.0000 C   0  0
   15.5318   -7.3533    0.0000 C   0  0
   15.1183   -6.6434    0.0000 C   0  0
    9.4156   -5.9664    0.0000 C   0  0
    9.4203   -5.1363    0.0000 N   0  0
    7.9892   -5.1351    0.0000 N   0  0
    8.7074   -4.7222    0.0000 C   0  0
    8.7015   -6.3764    0.0000 C   0  0
    7.9940   -5.9615    0.0000 C   0  0
    7.3807   -6.5061    0.0000 N   0  0
    7.7092   -7.2576    0.0000 C   0  0
    8.5254   -7.1774    0.0000 N   0  0
 11 12  2  0
  1  2  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
  7  2  1  0
 14 15  1  0
  3  4  1  0
 15 16  2  0
 16 11  1  0
  4  8  1  0
  1 17  1  0
 17 18  2  0
  8  9  2  0
 19 22  1  0
  4  5  2  0
 17 21  1  0
 18 20  1  0
 20 19  2  0
 21 22  2  0
  9 12  1  0
 11 10  1  0
 10  8  1  0
  2  3  2  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
M  END

><pIC50 value against TTDS00008>
6.06048074738138

><pIC50 value against TTDR00538>
5.76955107862173

$$$$

          11280715542D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    8.9144  -15.8614    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9132  -16.6902    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292  -17.1038    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6274  -15.4478    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3441  -15.8578    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3451  -16.6841    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9642  -17.1627    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9839  -15.3662    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7562  -15.5687    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0920  -16.3281    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7366  -17.0099    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1491  -17.6565    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9170  -17.6227    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2705  -16.9366    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8558  -16.2927    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0413  -16.8994    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4590  -17.5485    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3315  -18.2699    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0993  -18.2347    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6250  -14.6214    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9081  -14.2103    0.0000 C   0  0  1  0  0  0           0  0  0
    8.9056  -13.3839    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6219  -12.9733    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6198  -12.1476    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9024  -11.7357    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1855  -12.1554    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1911  -12.9798    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1935  -14.6257    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  4  2  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  5  6  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  5  8  1  0     0  0
 13 18  1  0     0  0
  9 10  1  0     0  0
 18 19  1  0     0  0
 11  7  1  0     0  0
  4 20  1  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 11 12  2  0     0  0
 25 26  1  0     0  0
  3  6  2  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  1  0     0  0
 21 28  1  6     0  0
M  END

><pIC50 value against TTDS00008>
5.69897000433602

><pIC50 value against TTDR00538>
6.82390874094432

$$$$

  Mrv0541 04051115152D          

 20 22  0  0  0  0            999 V2000
   24.1197    9.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5677    9.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7607    9.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8227    8.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3377    7.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6073    8.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3217    8.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0362    8.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0362    7.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3217    6.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3217    6.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6073    7.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8227    7.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5677    6.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1197    5.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7607    6.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5058    5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0578    4.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8648    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4168    4.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
 13  5  2  0  0  0  0
  6  7  1  0  0  0  0
 12  6  2  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.67162039656126

><pIC50 value against TTDR00538>
6.02045162529591

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -6.0819  -15.4458    0.0000 N   0  0
   -6.0807  -16.2732    0.0000 C   0  0
   -5.3628  -16.6860    0.0000 N   0  0
   -5.3646  -15.0330    0.0000 C   0  0
   -4.6492  -15.4422    0.0000 C   0  0
   -4.6489  -16.2732    0.0000 C   0  0
   -3.8565  -16.5276    0.0000 N   0  0
   -3.3701  -15.8573    0.0000 N   0  0
   -3.8589  -15.1852    0.0000 C   0  0
   -3.4488  -14.4720    0.0000 C   0  0
   -2.6226  -14.4717    0.0000 C   0  0
   -3.4548  -13.0469    0.0000 C   0  0
   -3.8621  -13.7619    0.0000 C   0  0
   -5.3670  -14.2080    0.0000 N   0  0
   -3.4351  -17.2368    0.0000 C   0  0
   -3.8386  -17.9564    0.0000 C   0  0
   -2.6101  -17.2265    0.0000 C   0  0
   -2.6254  -13.0436    0.0000 C   0  0
   -2.2150  -13.7583    0.0000 C   0  0
   -1.4085  -13.5889    0.0000 N   0  0
   -1.3203  -12.7695    0.0000 N   0  0
   -2.0724  -12.4326    0.0000 C   0  0
   -3.8708  -12.3345    0.0000 F   0  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 10 11  2  0
 12 23  1  0
M  END

><pIC50 value against TTDS00008>
6.6675615400844

><pIC50 value against TTDR00538>
5.92081875395237

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
   13.7152    0.3542    0.0000 N   0  0
   13.7141   -0.4732    0.0000 C   0  0
   14.4289   -0.8860    0.0000 N   0  0
   14.4271    0.7670    0.0000 C   0  0
   15.1425    0.3578    0.0000 C   0  0
   15.1427   -0.4732    0.0000 C   0  0
   15.9352   -0.7276    0.0000 N   0  0
   16.4215   -0.0573    0.0000 N   0  0
   15.9328    0.6148    0.0000 C   0  0
   16.3429    1.3280    0.0000 C   0  0
   17.1690    1.3283    0.0000 C   0  0
   16.3368    2.7531    0.0000 C   0  0
   15.9295    2.0381    0.0000 C   0  0
   14.4246    1.5920    0.0000 N   0  0
   17.1663    2.7564    0.0000 C   0  0
   17.5766    2.0417    0.0000 C   0  0
   18.3832    2.2111    0.0000 C   0  0
   18.4713    3.0305    0.0000 N   0  0
   17.7192    3.3674    0.0000 N   0  0
   16.1947   -1.5137    0.0000 C   0  0
   15.7113   -2.1822    0.0000 C   0  0
   16.1976   -2.8486    0.0000 C   0  0
   16.9817   -2.5920    0.0000 C   0  0
   16.9799   -1.7670    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00008>
6.38615817812393

><pIC50 value against TTDR00538>
6.24336389175415

$$$$

          11280714502D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    4.6000  -14.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167  -14.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000  -15.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125  -13.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0792  -14.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375  -14.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0792  -15.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292  -13.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000  -12.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5625  -14.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625  -15.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167  -15.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6167  -12.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792  -12.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000  -17.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6417  -15.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292  -12.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500  -13.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542  -12.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167  -16.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167  -16.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917  -12.3792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6625  -13.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417  -15.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417  -14.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0000  -17.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125  -18.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792  -18.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417  -15.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250  -14.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917  -18.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042  -18.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9 14  3  0     0  0
 10  5  1  0     0  0
 11 10  2  0     0  0
 12  3  1  0     0  0
 13  8  1  0     0  0
 14 19  1  0     0  0
 15 26  1  0     0  0
 16 12  2  0     0  0
 17 13  2  0     0  0
 18  8  2  0     0  0
 19 23  2  0     0  0
 20 21  2  0     0  0
 21 29  1  0     0  0
 22 13  1  0     0  0
 23 18  1  0     0  0
 24 11  1  0     0  0
 25 10  1  0     0  0
 26 20  1  0     0  0
 27 15  1  0     0  0
 28 15  1  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 11  7  1  0     0  0
 16  6  1  0     0  0
 17 19  1  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.63827216398241

><pIC50 value against TTDR00538>
6.09691001300806

$$$$

  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 TTDS00008>
6.19382002601611

><pIC50 value against TTDR00538>
5.27572413039921

$$$$

  SciTegic07061118172D

 26 28  0  0  0  0            999 V2000
    1.5000  -10.5125    0.0000 C   0  0
    1.5000  -11.3375    0.0000 C   0  0
    2.2120  -11.7458    0.0000 C   0  0
    2.2120  -10.0958    0.0000 C   0  0
    2.9240  -10.5125    0.0000 C   0  0
    2.9224  -11.3357    0.0000 C   0  0
    3.6334  -11.7469    0.0000 N   0  0
    4.3464  -11.3360    0.0000 C   0  0
    4.3440  -10.5097    0.0000 N   0  0
    3.6325  -10.1022    0.0000 C   0  0
    0.7843  -10.1021    0.0000 O   0  0
    0.0711  -10.5167    0.0000 C   0  0
    0.7861  -11.7510    0.0000 O   0  0
    0.0711  -11.3396    0.0000 C   0  0
    3.6305   -9.2772    0.0000 N   0  0
    4.3440   -8.8630    0.0000 C   0  0
    5.0574   -9.2785    0.0000 C   0  0
    5.7704   -8.8649    0.0000 C   0  0
    5.7688   -8.0391    0.0000 C   0  0
    5.0484   -7.6285    0.0000 C   0  0
    4.3383   -8.0444    0.0000 C   0  0
    6.4818   -7.6239    0.0000 N   0  0
    7.1978   -8.0337    0.0000 C   0  0
    7.9107   -7.6185    0.0000 O   0  0
    7.2009   -8.8587    0.0000 O   0  0
    7.9076   -6.7935    0.0000 C   0  0
  5  6  2  0
  2 13  1  0
  1  4  2  0
 13 14  1  0
  6  7  1  0
 10 15  1  0
  2  3  2  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
  3  6  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  5  4  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
 21 16  1  0
 10  5  1  0
 19 22  1  0
 22 23  1  0
  1 11  1  0
 23 24  1  0
  1  2  1  0
 23 25  2  0
 11 12  1  0
 24 26  1  0
M  END

><pIC50 value against TTDS00008>
5.23657200643706

><pIC50 value against TTDR00538>
5.16115090926275

$$$$

          11280715442D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   -1.0583   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -1.5375    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3458   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -1.9542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8458   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    0.5208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3208   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.5208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1458   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13  9  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 13  2  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19 14  1  0     0  0
  7 10  2  0     0  0
  5  8  2  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.39794000867204

><pIC50 value against TTDR00538>
6.18708664335714

$$$$

  SciTegic07221113202D

 32 34  0  0  0  0            999 V2000
    2.2688   -8.6330    0.0000 Cl  0  0
    7.4439   -7.8291    0.0000 C   0  0
    8.1544   -7.4052    0.0000 C   0  0
    7.4439   -8.6541    0.0000 C   0  0
    8.1486   -6.5802    0.0000 N   0  0
    6.7278   -7.4166    0.0000 C   0  0
    8.8705   -7.8177    0.0000 N   0  0
    6.7278   -9.0666    0.0000 C   0  0
    8.8591   -6.1677    0.0000 C   0  0
    6.0173   -7.8291    0.0000 C   0  0
    6.0173   -8.6541    0.0000 C   0  0
    8.8419   -5.3427    0.0000 C   0  0
    8.1544   -9.0666    0.0000 N   0  0
    9.5466   -4.9302    0.0000 C   0  0
    3.8689  -12.3552    0.0000 N   0  0
    8.8762   -8.6427    0.0000 C   0  0
    9.5752   -6.5802    0.0000 C   0  0
    4.5794  -11.1291    0.0000 C   0  0
    4.5794  -10.3041    0.0000 C   0  0
   10.2684   -5.3255    0.0000 C   0  0
    8.1200   -4.9416    0.0000 F   0  0
    5.3012   -9.0666    0.0000 O   0  0
   10.2798   -6.1505    0.0000 C   0  0
    5.3012   -7.4224    0.0000 O   0  0
    3.8689  -11.5302    0.0000 C   0  0
   10.9845   -4.9130    0.0000 Cl  0  0
    3.1986  -12.8364    0.0000 C   0  0
    4.5278  -12.8479    0.0000 C   0  0
    5.3012   -9.8916    0.0000 C   0  0
    4.5908   -7.8349    0.0000 C   0  0
    4.2700  -13.6271    0.0000 C   0  0
    3.4622  -13.6385    0.0000 C   0  0
  3  2  1  0
  4  2  1  0
  5  3  1  0
  6  2  2  0
  7  3  2  0
  8  4  2  0
  9  5  1  0
 10  6  1  0
 11 10  2  0
 12  9  1  0
 13  4  1  0
 14 12  2  0
 15 25  1  0
 16 13  2  0
 17  9  2  0
 18 19  2  0
 19 29  1  0
 20 23  2  0
 21 12  1  0
 22 11  1  0
 23 17  1  0
 24 10  1  0
 25 18  1  0
 26 20  1  0
 27 15  1  0
 28 15  1  0
 29 22  1  0
 30 24  1  0
 31 28  1  0
 32 27  1  0
  8 11  1  0
 16  7  1  0
 14 20  1  0
 32 31  1  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDR00538>
7.09691001300806

$$$$

          02060813472D 1   1.00000     0.00000     0

 41 44  0     0  0            999 V2000
   -2.0264   -9.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0276   -9.8482    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3128  -10.2610    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3146   -8.6080    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5992   -9.0172    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -9.8502    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1234  -10.2615    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8438   -9.8443    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8404   -9.0113    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1166   -8.5954    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1120   -7.7704    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7424  -10.2601    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7410   -8.6085    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4554   -9.0211    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1699   -8.6088    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7430  -11.0851    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4578  -11.4970    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4552   -9.8461    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8843   -9.0215    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5989   -8.6091    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3201   -9.0218    0.0000 N   0  0  3  0  0  0           0  0  0
   -7.0305   -8.6095    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3203   -9.8468    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8242   -7.3540    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5352   -7.7658    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2453   -7.3529    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2450   -6.5275    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5284   -6.1168    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8121   -6.5314    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0944   -6.1245    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9604   -7.7642    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9588   -6.1138    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6739   -6.5251    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3877   -6.1114    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0997   -6.5243    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8130   -6.1112    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8120   -5.2853    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0918   -4.8742    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3815   -5.2896    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5279   -6.5228    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5290   -7.3478    0.0000 C   0  0  0  0  0  0           0  0  0
 19 20  1  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
  9 10  2  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 11 24  1  0     0  0
 24 25  2  0     0  0
  2 12  1  0     0  0
  2  3  1  0     0  0
  1 13  1  0     0  0
  3  6  2  0     0  0
 24 29  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
  1  2  2  0     0  0
 26 31  2  0     0  0
 14 15  1  0     0  0
 27 32  1  0     0  0
  5  4  2  0     0  0
 32 33  1  0     0  0
 12 16  1  0     0  0
 33 34  1  0     0  0
  4  1  1  0     0  0
 34 35  2  0     0  0
 16 17  1  0     0  0
 35 36  1  0     0  0
  5 10  1  0     0  0
 36 37  2  0     0  0
 14 18  2  0     0  0
 37 38  1  0     0  0
  6  7  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
 15 19  2  0     0  0
 36 40  1  0     0  0
  7  8  2  0     0  0
 40 41  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.43004118190341

><pIC50 value against TTDR00538>
6.96940027803405

$$$$

  SciTegic01161211232D

 32 34  0  0  0  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    1.2995    2.9981    0.0000 N   0  0
    2.6003    3.7467    0.0000 C   0  0
    3.8969    2.9922    0.0000 C   0  0
    5.1985    3.7378    0.0000 C   0  0
    6.2356    3.1342    0.0000 O   0  0
    5.2037    5.2377    0.0000 C   0  0
    6.2450    5.8341    0.0000 C   0  0
    3.9072    5.9922    0.0000 C   0  0
    2.6056    5.2467    0.0000 C   0  0
    1.5685    5.8503    0.0000 F   0  0
    2.5929    0.7486    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -3.9067   -3.0027    0.0000 C   0  0
   -5.2049   -3.7560    0.0000 C   0  0
   -5.2047   -5.2560    0.0000 C   0  0
   -6.5036   -6.0062    0.0000 C   0  0
   -7.8028   -5.2564    0.0000 N   0  0
   -8.8419   -5.8566    0.0000 C   0  0
   -7.8030   -3.7564    0.0000 C   0  0
   -6.5041   -3.0062    0.0000 C   0  0
    9.0059   -0.0027    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  8  1  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  5  1  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 25  1  0
M  END

><pIC50 value against TTDS00008>
8.15490195998574

><pIC50 value against TTDR00538>
6.69897000433602

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    6.4667  -16.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792  -16.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917  -15.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750  -16.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4667  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417  -16.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -16.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792  -15.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042  -16.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417  -17.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292  -16.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000  -14.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292  -15.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875  -17.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5042  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250  -15.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042  -17.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417  -19.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542  -14.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0125  -16.6167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0417  -14.8042    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.9042  -18.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042  -16.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875  -18.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3542  -18.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625  -19.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917  -16.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667  -18.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875  -19.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11 12  2  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17 13  1  0     0  0
 18 11  1  0     0  0
 19 27  1  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22 17  1  0     0  0
 23 18  1  0     0  0
 24 12  1  0     0  0
 25 23  1  0     0  0
 26 29  1  0     0  0
 27 30  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 11 10  1  0     0  0
 16  9  1  0     0  0
 14 17  2  0     0  0
 26 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDR00538>
6.39794000867204

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
    0.2777  -24.3416    0.0000 N   0  0
    0.2766  -25.1690    0.0000 C   0  0
    0.9914  -25.5819    0.0000 N   0  0
    0.9896  -23.9289    0.0000 C   0  0
    1.7050  -24.3380    0.0000 C   0  0
    1.7052  -25.1690    0.0000 C   0  0
    2.4957  -25.4256    0.0000 N   0  0
    2.9840  -24.7531    0.0000 N   0  0
    2.4953  -24.0810    0.0000 C   0  0
    2.9054  -23.3678    0.0000 C   0  0
    3.7315  -23.3676    0.0000 C   0  0
    4.1425  -22.6531    0.0000 C   0  0
    3.7286  -21.9385    0.0000 C   0  0
    2.8993  -21.9428    0.0000 C   0  0
    2.4920  -22.6578    0.0000 C   0  0
    0.9871  -23.1039    0.0000 N   0  0
    4.1388  -21.2227    0.0000 F   0  0
    4.9675  -22.6519    0.0000 O   0  0
    2.7503  -26.2143    0.0000 C   0  0
    2.2656  -26.8819    0.0000 C   0  0
    2.7507  -27.5492    0.0000 C   0  0
    3.5353  -27.2940    0.0000 C   0  0
    3.5350  -26.4691    0.0000 C   0  0
    4.2029  -27.7787    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
 22 24  1  0
M  END

><pIC50 value against TTDS00008>
7.11350927482752

><pIC50 value against TTDR00538>
6.43651891460559

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   -5.3056   -6.4958    0.0000 N   0  0
   -5.3068   -7.3232    0.0000 C   0  0
   -4.5919   -7.7360    0.0000 N   0  0
   -4.5937   -6.0830    0.0000 C   0  0
   -3.8784   -6.4922    0.0000 C   0  0
   -3.8781   -7.3232    0.0000 C   0  0
   -3.0876   -7.5798    0.0000 N   0  0
   -2.5993   -6.9073    0.0000 N   0  0
   -3.0881   -6.2352    0.0000 C   0  0
   -2.6779   -5.5220    0.0000 C   0  0
   -1.8518   -5.5217    0.0000 C   0  0
   -1.4408   -4.8073    0.0000 C   0  0
   -1.8547   -4.0927    0.0000 C   0  0
   -2.6840   -4.0969    0.0000 C   0  0
   -3.0913   -4.8119    0.0000 C   0  0
   -2.6750   -8.2934    0.0000 C   0  0
   -3.0875   -9.0079    0.0000 C   0  0
   -1.8500   -8.2933    0.0000 C   0  0
   -4.5962   -5.2580    0.0000 N   0  0
   -0.6158   -4.8061    0.0000 O   0  0
   -1.4446   -3.3768    0.0000 Br  0  0
  5  6  1  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  7 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  1  0
  8  9  2  0
  4 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 13 21  1  0
M  END

><pIC50 value against TTDS00008>
7.25963731050576

><pIC50 value against TTDR00538>
6.25963731050576

$$$$

  CDK    9/16/09,10:7

 23 26  0  0  0  0  0  0  0  0999 V2000
   -4.7122   -8.0983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7136   -8.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0014   -9.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034   -7.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -8.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -8.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -9.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -8.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963   -7.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -7.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -6.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -6.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352   -5.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -5.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -6.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -9.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941  -10.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397  -11.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327  -11.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808  -10.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383  -10.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073   -6.8620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -5.9310    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDR00538>
6.15490195998574

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    0.3694  -25.1416    0.0000 N   0  0
    0.3682  -25.9690    0.0000 C   0  0
    1.0831  -26.3819    0.0000 N   0  0
    1.0813  -24.7289    0.0000 C   0  0
    1.7966  -25.1380    0.0000 C   0  0
    1.7969  -25.9690    0.0000 C   0  0
    2.5874  -26.2256    0.0000 N   0  0
    3.0757  -25.5531    0.0000 N   0  0
    2.5869  -24.8810    0.0000 C   0  0
    2.9971  -24.1678    0.0000 C   0  0
    3.8232  -24.1676    0.0000 C   0  0
    4.2342  -23.4531    0.0000 C   0  0
    3.8203  -22.7385    0.0000 C   0  0
    2.9910  -22.7428    0.0000 C   0  0
    2.5837  -23.4578    0.0000 C   0  0
    1.0788  -23.9039    0.0000 N   0  0
    4.2304  -22.0227    0.0000 C   0  0
    5.0592  -23.4519    0.0000 O   0  0
    2.8425  -27.0102    0.0000 C   0  0
    2.2906  -27.6234    0.0000 C   0  0
    3.6495  -27.1815    0.0000 C   0  0
    3.9047  -27.9661    0.0000 C   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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 21 22  1  0
M  END

><pIC50 value against TTDS00008>
7.36653154442041

><pIC50 value against TTDR00538>
5.77728352885242

$$$$

  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
    2.5819   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -0.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -0.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    0.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812    0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930    0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585    1.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    1.6823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    2.8338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    3.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    2.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2359    3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911    3.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -2.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713   -2.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762   -2.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622   -3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433   -2.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9926   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    3.2491    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 
 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 TTDS00008>
5.92081875395237

><pIC50 value against TTDR00538>
8.69897000433602

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    6.4950   -7.7182    0.0000 N   0  0
    6.4939   -8.5461    0.0000 C   0  0
    7.2092   -8.9593    0.0000 N   0  0
    7.2074   -7.3051    0.0000 C   0  0
    7.9233   -7.7145    0.0000 C   0  0
    7.9235   -8.5462    0.0000 C   0  0
    8.7166   -8.8007    0.0000 N   0  0
    9.2032   -8.1300    0.0000 N   0  0
    8.7142   -7.4573    0.0000 C   0  0
    9.1246   -6.7436    0.0000 C   0  0
    9.9513   -6.7433    0.0000 C   0  0
    9.1185   -5.3175    0.0000 C   0  0
    8.7109   -6.0330    0.0000 C   0  0
    7.2049   -6.4794    0.0000 N   0  0
    9.1383   -9.5105    0.0000 C   0  0
    8.7345  -10.2306    0.0000 C   0  0
    9.9638   -9.5002    0.0000 C   0  0
    9.9486   -5.3142    0.0000 C   0  0
   10.3592   -6.0294    0.0000 C   0  0
   11.1664   -5.8599    0.0000 N   0  0
   11.2545   -5.0398    0.0000 N   0  0
   10.5019   -4.7026    0.0000 C   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
M  END

><pIC50 value against TTDS00008>
6.3767507096021

><pIC50 value against TTDR00538>
5.60205999132796

$$$$

          11280715502D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
   -0.0858  -26.7170    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4001  -26.0494    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0876  -25.3861    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8711  -25.6426    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8674  -26.4676    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2467  -24.6302    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0645  -24.5418    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5521  -25.2050    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3741  -25.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8618  -25.7840    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5275  -26.5399    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7056  -26.6284    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2179  -25.9610    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5906  -25.2332    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5796  -26.8832    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2991  -26.4697    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0090  -26.8854    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7267  -26.4761    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7304  -25.6511    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0163  -25.2354    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2986  -25.6447    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5906  -24.4082    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5796  -27.7082    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2410  -23.9628    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0932  -23.2110    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0588  -24.0512    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5465  -23.3838    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3987  -23.7859    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9121  -23.1197    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2457  -22.3651    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7591  -21.7011    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0933  -20.9489    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6104  -20.2866    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2088  -20.3718    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5428  -21.1254    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0576  -21.7937    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
  8 13  1  0     0  0
  2 13  2  0     0  0
  3  6  2  0     0  0
 15 16  1  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
 14 21  1  0     0  0
 16 21  2  0     0  0
  4 14  1  0     0  0
  5 15  1  0     0  0
 14 22  2  0     0  0
 15 23  2  0     0  0
  6 24  1  0     0  0
 24 25  2  0     0  0
 24 26  1  0     0  0
 26 27  1  0     0  0
  7 28  1  0     0  0
 28 29  1  0     0  0
  1  2  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  1  5  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
 31 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.33724216831843

><pIC50 value against TTDR00538>
5.55284196865778

$$$$

          02060813472D 1   1.00000     0.00000     0

 41 44  0     0  0            999 V2000
    7.8069  -17.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8057  -18.3857    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5206  -18.7985    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5188  -17.1455    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2341  -17.5547    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2376  -18.3877    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9567  -18.7990    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6771  -18.3818    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6737  -17.5488    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9499  -17.1329    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9454  -16.3079    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0909  -18.7976    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0923  -17.1460    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3780  -17.5586    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6634  -17.1463    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0903  -19.6226    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3755  -20.0345    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3782  -18.3836    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9490  -17.5590    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2344  -17.1467    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5201  -17.5593    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8055  -17.1470    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5203  -18.3843    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6576  -15.8915    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3685  -16.3033    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0786  -15.8904    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0783  -15.0651    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3617  -14.6543    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6454  -15.0689    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9277  -14.6620    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7938  -16.3017    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7921  -14.6513    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5073  -15.0626    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2210  -14.6489    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9330  -15.0618    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6463  -14.6487    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6453  -13.8228    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9251  -13.4117    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2148  -13.8271    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3613  -15.0603    0.0000 F   0  0  0  0  0  0           0  0  0
   16.3585  -13.4082    0.0000 F   0  0  0  0  0  0           0  0  0
 19 20  1  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
  9 10  2  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 11 24  1  0     0  0
 24 25  2  0     0  0
  2 12  1  0     0  0
  2  3  1  0     0  0
  1 13  1  0     0  0
  3  6  2  0     0  0
 24 29  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
  1  2  2  0     0  0
 26 31  2  0     0  0
 14 15  1  0     0  0
 27 32  1  0     0  0
  5  4  2  0     0  0
 32 33  1  0     0  0
 12 16  1  0     0  0
 33 34  1  0     0  0
  4  1  1  0     0  0
 34 35  2  0     0  0
 16 17  1  0     0  0
 35 36  1  0     0  0
  5 10  1  0     0  0
 36 37  2  0     0  0
 14 18  2  0     0  0
 37 38  1  0     0  0
  6  7  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
 15 19  2  0     0  0
 36 40  1  0     0  0
  7  8  2  0     0  0
 37 41  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.95233580539844

><pIC50 value against TTDR00538>
6.77806440017199

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -5.5177  -11.0658    0.0000 N   0  0
   -5.5189  -11.8931    0.0000 C   0  0
   -4.8040  -12.3060    0.0000 N   0  0
   -4.8058  -10.6531    0.0000 C   0  0
   -4.0906  -11.0622    0.0000 C   0  0
   -4.0903  -11.8931    0.0000 C   0  0
   -3.2999  -12.1497    0.0000 N   0  0
   -2.8116  -11.4773    0.0000 N   0  0
   -3.3004  -10.8052    0.0000 C   0  0
   -2.8902  -10.0921    0.0000 C   0  0
   -2.0641  -10.0919    0.0000 C   0  0
   -1.6532   -9.3774    0.0000 C   0  0
   -2.0670   -8.6629    0.0000 C   0  0
   -2.8963   -8.6672    0.0000 C   0  0
   -3.3036   -9.3821    0.0000 C   0  0
   -4.8083   -9.8282    0.0000 N   0  0
   -1.6570   -7.9471    0.0000 Br  0  0
   -0.8282   -9.3762    0.0000 O   0  0
   -3.0448  -12.9343    0.0000 C   0  0
   -3.5299  -13.6059    0.0000 C   0  0
   -3.0449  -14.2732    0.0000 C   0  0
   -2.2603  -14.0180    0.0000 C   0  0
   -2.2607  -13.1931    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
 19 20  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
M  END

><pIC50 value against TTDS00008>
7.25963731050576

><pIC50 value against TTDR00538>
6.62708799702989

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDS00008>
7.46852108295774

><pIC50 value against TTDR00538>
6.00480370840282

$$$$

  CDK    9/16/09,10:7

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.3426  -24.0549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413  -24.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535  -25.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515  -23.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689  -24.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695  -24.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597  -25.1379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475  -24.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588  -23.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104  -23.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178  -22.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721  -22.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199  -21.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103  -21.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599  -22.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137  -25.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609  -26.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155  -27.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225  -27.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744  -26.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169  -26.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477  -22.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811  -27.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9391  -27.8168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7459  -27.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038  -28.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8107  -28.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.44369749923271

><pIC50 value against TTDR00538>
5.46852108295775

$$$$

  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
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 30  1  0  0  0  0
 32 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.62708799702989

><pIC50 value against TTDR00538>
7.69897000433602

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   14.9527   -6.1458    0.0000 N   0  0
   14.9516   -6.9732    0.0000 C   0  0
   15.6664   -7.3860    0.0000 N   0  0
   15.6646   -5.7330    0.0000 C   0  0
   16.3800   -6.1422    0.0000 C   0  0
   16.3802   -6.9732    0.0000 C   0  0
   17.1707   -7.2290    0.0000 N   0  0
   17.6590   -6.5573    0.0000 N   0  0
   17.1703   -5.8852    0.0000 C   0  0
   17.5804   -5.1720    0.0000 C   0  0
   18.4065   -5.1717    0.0000 C   0  0
   18.8175   -4.4573    0.0000 C   0  0
   18.4036   -3.7427    0.0000 C   0  0
   17.5743   -3.7469    0.0000 C   0  0
   17.1670   -4.4619    0.0000 C   0  0
   15.6621   -4.9080    0.0000 N   0  0
   18.8138   -3.0268    0.0000 Cl  0  0
   19.6425   -4.4561    0.0000 O   0  0
   17.5712   -7.9503    0.0000 C   0  0
   18.3961   -7.9641    0.0000 C   0  0
   17.1469   -8.6578    0.0000 C   0  0
  5  6  1  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDR00538>
6.80134291304558

$$$$

          02060813472D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
   -0.9639   -1.0916    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9651   -1.9190    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2503   -2.3319    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2521   -0.6789    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4633   -1.0880    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.9211    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1859   -2.3324    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9063   -1.9152    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9029   -1.0821    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1791   -0.6662    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1745    0.1588    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6799   -2.3309    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6785   -0.6793    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3929   -1.0920    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1074   -0.6796    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6805   -3.1559    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3953   -3.5679    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3927   -1.9170    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8218   -1.0923    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5364   -0.6800    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2508   -1.0927    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.9653   -0.6803    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2506   -1.9177    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8867    0.5752    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5977    0.1634    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3078    0.5763    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3075    1.4016    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5909    1.8124    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8746    1.3978    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1569    1.8046    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0229    0.1650    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0213    1.8153    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7364    1.4041    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4502    1.8178    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1622    1.4049    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8755    1.8179    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8745    2.6438    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1543    3.0549    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4440    2.6395    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5904    1.4063    0.0000 Cl  0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 19 20  1  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
  9 10  2  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 11 24  1  0     0  0
 24 25  2  0     0  0
  2 12  1  0     0  0
  2  3  1  0     0  0
  1 13  1  0     0  0
  3  6  2  0     0  0
 24 29  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
  1  2  2  0     0  0
 26 31  2  0     0  0
 14 15  1  0     0  0
 27 32  1  0     0  0
  5  4  2  0     0  0
 32 33  1  0     0  0
 12 16  1  0     0  0
 33 34  1  0     0  0
  4  1  1  0     0  0
 34 35  2  0     0  0
 16 17  1  0     0  0
 35 36  1  0     0  0
  5 10  1  0     0  0
 36 37  2  0     0  0
 14 18  2  0     0  0
 37 38  1  0     0  0
  6  7  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
 15 19  2  0     0  0
 36 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.09582563171584

><pIC50 value against TTDR00538>
7.91364016932525

$$$$

  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
    0.6425  -24.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432  -25.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585  -25.4341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736  -25.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688  -24.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529  -23.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007  -25.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149  -25.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993  -23.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995  -22.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485  -22.9572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608  -22.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728  -22.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846  -22.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807  -21.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590  -21.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502  -21.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909  -21.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9468  -21.6260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718  -20.4745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775  -20.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4941  -21.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187  -21.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276  -20.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059  -19.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828  -19.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297  -25.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438  -25.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586  -25.4370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670  -25.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7796  -25.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845  -26.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706  -26.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517  -26.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074  -26.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312  -21.3164    0.0000 F   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 TTDS00008>
7.20760831050175

><pIC50 value against TTDR00538>
6.09420411963213

$$$$

  CDK    9/16/09,9:46

 33 36  0  0  0  0  0  0  0  0999 V2000
   -5.5069  -11.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6817  -11.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261  -10.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0964  -10.1802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7623  -10.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040  -12.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585  -12.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906  -13.3928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787  -12.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302  -12.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295  -13.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763  -12.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296  -11.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299  -11.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983  -12.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8189  -12.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3101  -12.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9670  -13.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418  -13.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6610  -12.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051  -14.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2865  -14.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4590  -14.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2803  -14.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1316  -12.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4624  -11.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5479  -10.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892  -14.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036  -14.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021  -15.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075  -16.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770  -15.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3273  -15.4575    0.0000 C   0  0  0  0  0  0  0  0  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 
  5 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
  8 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  1  0  0  0  0 
 14  9  1  0  0  0  0 
 30 31  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 32  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.35654732351381

><pIC50 value against TTDR00538>
5.04575749056067

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   -5.9556  -12.2833    0.0000 N   0  0
   -5.9568  -13.1107    0.0000 C   0  0
   -5.2419  -13.5235    0.0000 N   0  0
   -5.2438  -11.8705    0.0000 C   0  0
   -4.5284  -12.2797    0.0000 C   0  0
   -4.5281  -13.1107    0.0000 C   0  0
   -3.7369  -13.3656    0.0000 N   0  0
   -3.2493  -12.6948    0.0000 N   0  0
   -3.7381  -12.0227    0.0000 C   0  0
   -3.3279  -11.3095    0.0000 C   0  0
   -2.5018  -11.3092    0.0000 C   0  0
   -2.0908  -10.5948    0.0000 C   0  0
   -2.5047   -9.8802    0.0000 C   0  0
   -3.3340   -9.8844    0.0000 C   0  0
   -3.7413  -10.5994    0.0000 C   0  0
   -5.2462  -11.0455    0.0000 N   0  0
   -1.2658  -10.5936    0.0000 O   0  0
   -0.8522  -11.3075    0.0000 C   0  0
   -3.3293  -14.0829    0.0000 C   0  0
   -3.7467  -14.7945    0.0000 C   0  0
   -2.5043  -14.0886    0.0000 C   0  0
   -2.0887  -12.0233    0.0000 O   0  0
   -2.5005  -12.7382    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 11 22  1  0
 10 11  2  0
 22 23  1  0
M  END

><pIC50 value against TTDS00008>
5.27654432796481

><pIC50 value against TTDR00538>
5.43651891460559

$$$$

  SciTegic12131016252D

 20 22  0  0  0  0            999 V2000
   12.9402  -25.4416    0.0000 N   0  0
   12.9391  -26.2690    0.0000 C   0  0
   13.6539  -26.6819    0.0000 N   0  0
   13.6521  -25.0289    0.0000 C   0  0
   14.3675  -25.4380    0.0000 C   0  0
   14.3677  -26.2690    0.0000 C   0  0
   15.1590  -26.5239    0.0000 N   0  0
   15.6465  -25.8531    0.0000 N   0  0
   15.1578  -25.1810    0.0000 C   0  0
   13.6496  -24.2039    0.0000 N   0  0
   15.5704  -27.2390    0.0000 C   0  0
   15.1568  -27.9529    0.0000 C   0  0
   16.3954  -27.2403    0.0000 C   0  0
   15.4080  -24.3973    0.0000 C   0  0
   16.1925  -24.1420    0.0000 C   0  0
   16.1922  -23.3170    0.0000 C   0  0
   15.4074  -23.0623    0.0000 C   0  0
   14.9229  -23.7300    0.0000 O   0  0
   16.9057  -22.9030    0.0000 C   0  0
   16.9038  -22.0780    0.0000 O   0  0
  4  1  1  0
  4 10  1  0
  5  6  1  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
 14 15  2  0
  3  6  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  9 14  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 19 20  2  0
M  END

><pIC50 value against TTDS00008>
5.99139982823808

><pIC50 value against TTDR00538>
5.22475374025976

$$$$

  SciTegic06181209252D

 22 24  0  0  0  0            999 V2000
   -1.8187   -3.1875    0.0000 Br  0  0
    2.4682    0.1125    0.0000 O   0  0
    2.4682    1.7625    0.0000 O   0  0
   -0.3897    1.7625    0.0000 N   0  0
   -1.1042    0.5250    0.0000 N   0  0
   -0.3897   -0.7125    0.0000 N   0  0
    0.3248    0.5250    0.0000 C   0  0
    0.3248    1.3500    0.0000 C   0  0
   -0.3897    0.1125    0.0000 C   0  0
    1.7537    0.5250    0.0000 C   0  0
    1.7537    1.3500    0.0000 C   0  0
    1.0392    0.1125    0.0000 C   0  0
    1.0392    1.7625    0.0000 C   0  0
   -1.1042    1.3500    0.0000 C   0  0
   -1.1042   -1.1250    0.0000 C   0  0
   -1.1042   -1.9500    0.0000 C   0  0
   -1.8187   -0.7125    0.0000 C   0  0
   -1.8187   -2.3625    0.0000 C   0  0
   -2.5331   -1.1250    0.0000 C   0  0
   -2.5331   -1.9500    0.0000 C   0  0
    2.4682   -0.7125    0.0000 C   0  0
    2.4682    2.5875    0.0000 C   0  0
  1 18  1  0
  2 10  1  0
  2 21  1  0
  3 11  1  0
  3 22  1  0
  4  8  1  0
  4 14  2  0
  5  9  2  0
  5 14  1  0
  6  9  1  0
  6 15  1  0
  7  8  2  0
  7  9  1  0
  7 12  1  0
  8 13  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END

><pIC50 value against TTDS00008>
5.82710530224782

><pIC50 value against TTDR00538>
11.2218487496164

$$$$

  SciTegic07111214002D

 36 39  0  0  0  0            999 V2000
   25.9146  -15.2571    0.0000 C   0  0
   25.2124  -15.6901    0.0000 C   0  0
   25.2371  -16.5158    0.0000 C   0  0
   24.5350  -16.9489    0.0000 C   0  0
   23.8081  -16.5561    0.0000 C   0  0
   23.7857  -15.7339    0.0000 C   0  0
   24.4878  -15.3009    0.0000 C   0  0
   23.1060  -16.9892    0.0000 C   0  0
   23.1307  -17.8149    0.0000 C   0  0
   22.4286  -18.2480    0.0000 C   0  0
   21.7017  -17.8552    0.0000 C   0  0
   21.6792  -17.0330    0.0000 C   0  0
   22.3814  -16.6000    0.0000 C   0  0
   26.9209  -12.1125    0.0000 C   0  0
   26.1187  -12.3040    0.0000 C   0  0
   27.1531  -11.3192    0.0000 N   0  0
   25.9201  -14.4328    0.0000 N   0  0
   26.3885  -13.7520    0.0000 C   0  0
   25.8865  -13.0973    0.0000 C   0  0
   25.1078  -13.3735    0.0000 C   0  0
   24.3827  -12.9787    0.0000 C   0  0
   23.6806  -13.4119    0.0000 C   0  0
   23.7044  -14.2357    0.0000 C   0  0
   24.4295  -14.6305    0.0000 C   0  0
   25.1316  -14.1973    0.0000 C   0  0
   22.9547  -13.0212    0.0000 O   0  0
   22.2485  -13.4536    0.0000 C   0  0
   21.5274  -13.0596    0.0000 C   0  0
   20.8252  -13.4928    0.0000 C   0  0
   20.0960  -13.0972    0.0000 C   0  0
   19.3938  -13.5304    0.0000 C   0  0
   19.4176  -14.3542    0.0000 C   0  0
   20.1428  -14.7490    0.0000 C   0  0
   20.8449  -14.3158    0.0000 C   0  0
   18.7155  -14.7874    0.0000 O   0  0
   27.8013  -16.6427    0.0000 Cl  0  0
  6  7  1  0
  2  7  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  5  8  1  0
  1  2  1  0
  2  3  1  0
 14 15  1  0
 14 16  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 17 25  1  0
 20 25  2  0
 27 28  1  0
 28 29  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
 26 27  1  0
 32 35  1  0
 22 26  1  0
 15 19  1  0
 17  1  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
M  END

><pIC50 value against TTDS00008>
5.93181413825384

><pIC50 value against TTDR00538>
5.88605664769316

$$$$

  SciTegic07111214002D

 38 41  0  0  0  0            999 V2000
   16.8253   -8.6966    0.0000 N   0  0
   16.0402   -7.6099    0.0000 C   0  0
   15.3272   -7.1991    0.0000 C   0  0
   14.6143   -7.6099    0.0000 C   0  0
   14.6143   -8.4358    0.0000 C   0  0
   15.3272   -8.8508    0.0000 C   0  0
   16.0402   -8.4358    0.0000 C   0  0
   13.8972   -7.1991    0.0000 O   0  0
   13.1800   -7.6099    0.0000 C   0  0
   12.4629   -7.1991    0.0000 C   0  0
   11.7499   -7.6099    0.0000 C   0  0
   11.0328   -7.1991    0.0000 C   0  0
   10.3239   -7.6099    0.0000 C   0  0
   10.3239   -8.4358    0.0000 C   0  0
   11.0328   -8.8508    0.0000 C   0  0
   11.7499   -8.4358    0.0000 C   0  0
    9.6068   -8.8508    0.0000 O   0  0
   16.8239   -9.5228    0.0000 C   0  0
   16.1120   -9.9332    0.0000 C   0  0
   15.3965   -9.5220    0.0000 C   0  0
   14.6805   -9.9324    0.0000 C   0  0
   13.9650   -9.5212    0.0000 C   0  0
   13.2491   -9.9316    0.0000 C   0  0
   12.5357   -9.5173    0.0000 C   0  0
   11.8202   -9.9271    0.0000 C   0  0
   11.8193  -10.7538    0.0000 C   0  0
   12.5398  -11.1690    0.0000 C   0  0
   13.2524  -10.7527    0.0000 C   0  0
   11.1072  -11.1701    0.0000 O   0  0
   11.1078  -11.9960    0.0000 C   0  0
   16.8257   -7.3584    0.0000 C   0  0
   17.3075   -8.0244    0.0000 C   0  0
   18.1206   -7.9407    0.0000 C   0  0
   18.4583   -7.1920    0.0000 C   0  0
   17.9766   -6.5261    0.0000 C   0  0
   17.1572   -6.6088    0.0000 C   0  0
   18.3131   -5.7764    0.0000 N   0  0
   19.2549   -9.2982    0.0000 Cl  0  0
  1 18  1  0
 18 19  1  0
  1 32  1  0
 19 20  1  0
 31  2  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
  3  4  2  0
 22 23  1  0
  4  5  1  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  6  7  1  0
 25 26  2  0
  1  7  1  0
 26 27  1  0
  2  7  2  0
 27 28  2  0
 28 23  1  0
  9 10  1  0
 10 11  1  0
 29 30  1  0
 26 29  1  0
 31 32  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
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  8  9  1  0
 35 37  1  0
 14 17  1  0
  4  8  1  0
M  END

><pIC50 value against TTDS00008>
6.0268721464003

><pIC50 value against TTDR00538>
5.86327943284359

$$$$

          05080814042D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
   -3.9681   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9693   -2.9773    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2544   -3.3902    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2562   -1.7372    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5409   -2.1463    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5401   -2.9732    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8248   -3.3841    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1098   -2.9694    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1145   -2.1394    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8304   -1.7322    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8348   -0.9072    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4050   -1.7218    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3069   -1.3050    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1225   -0.4909    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3003   -0.4874    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7165    0.2249    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7219    1.0499    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0048    1.4681    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0098    2.2923    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7275    2.7010    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4416    2.2794    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4331    1.4566    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6827   -1.7376    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6829   -0.9126    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6841   -3.3893    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3982   -2.9762    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  3  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  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 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
  2 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.67778070526608

><pIC50 value against TTDR00538>
7.61978875828839

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   -0.2391  -25.3402    0.0000 N   0  0
   -0.2403  -26.1683    0.0000 C   0  0
    0.4751  -26.5816    0.0000 N   0  0
    0.4733  -24.9271    0.0000 C   0  0
    1.1894  -25.3366    0.0000 C   0  0
    1.1897  -26.1683    0.0000 C   0  0
    1.9828  -26.4230    0.0000 N   0  0
    2.4697  -25.7521    0.0000 N   0  0
    1.9804  -25.0793    0.0000 C   0  0
    2.3909  -24.3655    0.0000 C   0  0
    3.2179  -24.3653    0.0000 C   0  0
    2.3849  -22.9391    0.0000 N   0  0
    1.9772  -23.6548    0.0000 C   0  0
    0.4709  -24.1013    0.0000 N   0  0
    2.4046  -27.1329    0.0000 C   0  0
    2.0008  -27.8531    0.0000 C   0  0
    3.2304  -27.1225    0.0000 C   0  0
    3.2151  -22.9358    0.0000 C   0  0
    3.6259  -23.6512    0.0000 C   0  0
    4.4331  -23.4816    0.0000 C   0  0
    4.5214  -22.6614    0.0000 C   0  0
    3.7686  -22.3242    0.0000 N   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDS00008>
7.72124639904717

><pIC50 value against TTDR00538>
6.42021640338319

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   14.9557    1.0999    0.0000 N   0  0
   14.9545    0.2727    0.0000 C   0  0
   15.6694   -0.1402    0.0000 N   0  0
   15.6676    1.5127    0.0000 C   0  0
   16.3828    1.1036    0.0000 C   0  0
   16.3831    0.2726    0.0000 C   0  0
   17.1736    0.0160    0.0000 N   0  0
   17.6618    0.6884    0.0000 N   0  0
   17.1731    1.3606    0.0000 C   0  0
   17.5832    2.0736    0.0000 C   0  0
   18.4093    2.0739    0.0000 C   0  0
   18.8202    2.7883    0.0000 C   0  0
   18.4064    3.5029    0.0000 C   0  0
   17.5771    3.4986    0.0000 C   0  0
   17.1699    2.7837    0.0000 C   0  0
   15.6651    2.3376    0.0000 N   0  0
   19.6452    2.7895    0.0000 O   0  0
   17.1608    4.2136    0.0000 Br  0  0
   17.4286   -0.7684    0.0000 C   0  0
   16.8768   -1.3817    0.0000 C   0  0
   18.2356   -0.9397    0.0000 C   0  0
  5  6  1  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 14 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00008>
7.35654732351381

><pIC50 value against TTDR00538>
6.60380065290426

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.8375  -16.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542  -16.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375  -17.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500  -15.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167  -16.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750  -16.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167  -17.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -17.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667  -15.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -16.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542  -14.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542  -17.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3667  -14.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792  -17.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792  -17.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167  -19.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3875  -15.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917  -14.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292  -14.6500    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2792  -18.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000  -15.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792  -16.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4167  -14.6250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7542  -18.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2292  -19.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250  -18.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625  -16.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542  -19.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417  -18.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8 10  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 12  2  0     0  0
 15  8  1  0     0  0
 16 26  1  0     0  0
 17  9  2  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 17  1  0     0  0
 22 10  1  0     0  0
 23 18  1  0     0  0
 24 20  1  0     0  0
 25 28  1  0     0  0
 26 29  1  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 29 24  1  0     0  0
  8  7  1  0     0  0
 14  6  1  0     0  0
 13 18  1  0     0  0
 25 16  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDR00538>
7

$$$$

  SciTegic02211115552D

 22 25  0  0  0  0            999 V2000
    0.3111   -0.9583    0.0000 C   0  0
    0.3099   -1.7857    0.0000 C   0  0
    1.0247   -2.1985    0.0000 N   0  0
    1.0229   -0.5455    0.0000 C   0  0
    1.0205    0.2795    0.0000 N   0  0
    1.7383   -0.9547    0.0000 C   0  0
    1.7386   -1.7857    0.0000 C   0  0
    2.5290   -2.0423    0.0000 O   0  0
    2.5286   -0.6977    0.0000 C   0  0
    3.0142   -1.3711    0.0000 C   0  0
    3.8382   -1.2864    0.0000 C   0  0
    4.1777   -0.5290    0.0000 C   0  0
    3.6869    0.1446    0.0000 C   0  0
    2.8646    0.0565    0.0000 C   0  0
    1.7337    0.6941    0.0000 C   0  0
    1.7312    1.5191    0.0000 C   0  0
    1.0180    1.9227    0.0000 C   0  0
    1.0151    2.7410    0.0000 C   0  0
    0.3027    3.1445    0.0000 C   0  0
   -0.4045    2.7286    0.0000 C   0  0
   -0.3947    1.9049    0.0000 C   0  0
    0.3182    1.5051    0.0000 C   0  0
 10 11  1  0
  4  5  1  0
 11 12  2  0
  6  7  1  0
 12 13  1  0
  2  3  1  0
 13 14  2  0
 14  9  1  0
  3  7  2  0
  5 15  1  0
  1  2  2  0
 15 16  1  0
  7  8  1  0
 17 16  1  0
  8 10  1  0
 17 18  2  0
  9  6  1  0
 18 19  1  0
  6  4  2  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  9 10  2  0
 21 22  2  0
 22 17  1  0
M  END

><pIC50 value against TTDS00008>
5.69680394257951

><pIC50 value against TTDR00538>
5.46218090492673

$$$$

  SciTegic07111214002D

 34 36  0  0  0  0            999 V2000
    6.6407    0.2961    0.0000 Cl  0  0
    3.9510    1.4751    0.0000 C   0  0
    3.1229    1.4572    0.0000 C   0  0
    4.3440    2.1992    0.0000 N   0  0
    2.7252   -0.5995    0.0000 N   0  0
    3.2123    0.0714    0.0000 C   0  0
    2.7258    0.7331    0.0000 C   0  0
    1.9410    0.4818    0.0000 C   0  0
    1.2288    0.8963    0.0000 C   0  0
    0.5166    0.4818    0.0000 C   0  0
    0.5166   -0.3432    0.0000 C   0  0
    1.2288   -0.7536    0.0000 C   0  0
    1.9410   -0.3432    0.0000 C   0  0
   -0.1998    0.8963    0.0000 O   0  0
   -0.9161    0.4818    0.0000 C   0  0
   -1.6326    0.8963    0.0000 C   0  0
   -2.3448    0.4818    0.0000 C   0  0
   -3.0612    0.8963    0.0000 C   0  0
   -3.7693    0.4818    0.0000 C   0  0
   -3.7693   -0.3432    0.0000 C   0  0
   -3.0612   -0.7536    0.0000 C   0  0
   -2.3448   -0.3432    0.0000 C   0  0
   -4.4857   -0.7536    0.0000 O   0  0
    2.7239   -1.4248    0.0000 C   0  0
    2.0129   -1.8390    0.0000 C   0  0
    1.2980   -1.4241    0.0000 C   0  0
    0.5828   -1.8382    0.0000 C   0  0
   -0.1319   -1.4233    0.0000 C   0  0
   -0.8472   -1.8374    0.0000 C   0  0
   -1.5599   -1.4194    0.0000 C   0  0
   -2.2746   -1.8329    0.0000 C   0  0
   -2.2755   -2.6588    0.0000 C   0  0
   -1.5557   -3.0694    0.0000 C   0  0
   -0.8439   -2.6577    0.0000 C   0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  5 13  1  0
  8 13  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 14 15  1  0
 20 23  1  0
 10 14  1  0
  3  7  1  0
  5 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  2  3  1  0
 27 28  1  0
  2  4  1  0
 28 29  1  0
  5  6  1  0
 29 30  2  0
  6  7  2  0
 30 31  1  0
  7  8  1  0
 31 32  2  0
  8  9  1  0
 32 33  1  0
  9 10  2  0
 33 34  2  0
 34 29  1  0
M  END

><pIC50 value against TTDS00008>
5.54821356447571

><pIC50 value against TTDR00538>
5.78781239559604

$$$$

  Mrv0541 04051115152D          

 24 27  0  0  0  0            999 V2000
    0.1175    3.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    3.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    2.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    1.5515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    0.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    1.7090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -0.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -0.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401   -1.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -2.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -3.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   -1.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -2.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 14  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 16 22  1  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
 19 22  2  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.15490195998574

><pIC50 value against TTDR00538>
5.63827216398241

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   13.2944    0.2584    0.0000 N   0  0
   13.2932   -0.5690    0.0000 C   0  0
   14.0081   -0.9819    0.0000 N   0  0
   14.0063    0.6711    0.0000 C   0  0
   14.7216    0.2620    0.0000 C   0  0
   14.7219   -0.5690    0.0000 C   0  0
   15.5143   -0.8234    0.0000 N   0  0
   16.0007   -0.1531    0.0000 N   0  0
   15.5119    0.5190    0.0000 C   0  0
   15.9221    1.2322    0.0000 C   0  0
   16.7482    1.2324    0.0000 C   0  0
   15.9160    2.6572    0.0000 C   0  0
   15.5087    1.9422    0.0000 C   0  0
   14.0038    1.4961    0.0000 N   0  0
   16.7440    2.6620    0.0000 C   0  0
   17.1558    1.9458    0.0000 C   0  0
   17.9800    1.9454    0.0000 C   0  0
   18.3934    2.6604    0.0000 N   0  0
   17.9766    3.3772    0.0000 C   0  0
   17.1537    3.3741    0.0000 N   0  0
   15.9358   -1.5327    0.0000 C   0  0
   15.5322   -2.2522    0.0000 C   0  0
   16.7607   -1.5223    0.0000 C   0  0
   18.3921    1.2307    0.0000 O   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 17 24  2  0
M  END

><pIC50 value against TTDS00008>
5.09151498112135

><pIC50 value against TTDR00538>
5.13076828026902

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    0.3069    0.8917    0.0000 N   0  0
    0.3057    0.0643    0.0000 C   0  0
    1.0206   -0.3485    0.0000 N   0  0
    1.0188    1.3045    0.0000 C   0  0
    1.7341    0.8953    0.0000 C   0  0
    1.7344    0.0643    0.0000 C   0  0
    2.5249   -0.1923    0.0000 N   0  0
    3.0132    0.4802    0.0000 N   0  0
    2.5244    1.1523    0.0000 C   0  0
    2.9346    1.8655    0.0000 C   0  0
    3.7607    1.8658    0.0000 C   0  0
    4.1717    2.5802    0.0000 C   0  0
    3.7578    3.2948    0.0000 C   0  0
    2.9285    3.2906    0.0000 C   0  0
    2.5212    2.5756    0.0000 C   0  0
    1.0163    2.1295    0.0000 N   0  0
    4.1679    4.0143    0.0000 F   0  0
    4.9967    2.5814    0.0000 O   0  0
    2.7795   -0.9810    0.0000 C   0  0  2  0  0  0
    2.2948   -1.6486    0.0000 C   0  0
    2.7799   -2.3159    0.0000 C   0  0
    3.5645   -2.0607    0.0000 O   0  0
    3.5641   -1.2357    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  1
M  END

><pIC50 value against TTDS00008>
6.25570701687732

><pIC50 value against TTDR00538>
5.58502665202918

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.9542  -16.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750  -15.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542  -16.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667  -15.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4375  -15.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917  -16.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4375  -16.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167  -16.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875  -14.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167  -16.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750  -14.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792  -16.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8375  -18.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4917  -13.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000  -16.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000  -16.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042  -15.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167  -14.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417  -17.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542  -18.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500  -13.9167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4000  -17.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167  -14.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000  -15.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5375  -13.8917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8792  -17.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8792  -18.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625  -17.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125  -18.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792  -16.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8 10  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13 19  1  0     0  0
 14 11  2  0     0  0
 15 12  2  0     0  0
 16  8  1  0     0  0
 17  9  2  0     0  0
 18 23  2  0     0  0
 19 28  1  0     0  0
 20 27  1  0     0  0
 21 11  1  0     0  0
 22 16  1  0     0  0
 23 17  1  0     0  0
 24 10  1  0     0  0
 25 18  1  0     0  0
 26 22  1  0     0  0
 27 26  1  0     0  0
 28 26  1  0     0  0
 29 13  1  0     0  0
 30 24  1  0     0  0
  8  7  1  0     0  0
 15  6  1  0     0  0
 14 18  1  0     0  0
 20 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDR00538>
7

$$$$

  SciTegic07111214002D

 40 43  0  0  0  0            999 V2000
    3.7667  -17.1625    0.0000 C   0  0
    3.0645  -17.5956    0.0000 C   0  0
    3.0892  -18.4214    0.0000 C   0  0
    2.3870  -18.8545    0.0000 C   0  0
    1.6601  -18.4617    0.0000 C   0  0
    1.6376  -17.6394    0.0000 C   0  0
    2.3398  -17.2063    0.0000 C   0  0
    0.9579  -18.8948    0.0000 C   0  0
    0.9826  -19.7206    0.0000 C   0  0
    0.2804  -20.1537    0.0000 C   0  0
   -0.4465  -19.7609    0.0000 C   0  0
   -0.4690  -18.9386    0.0000 C   0  0
    0.2332  -18.5055    0.0000 C   0  0
    4.7731  -14.0177    0.0000 C   0  0
    3.9708  -14.2092    0.0000 C   0  0
    5.0053  -13.2243    0.0000 N   0  0
    3.7722  -16.3382    0.0000 N   0  0
    4.2407  -15.6573    0.0000 C   0  0
    3.7386  -15.0026    0.0000 C   0  0
    2.9599  -15.2788    0.0000 C   0  0
    2.2347  -14.8840    0.0000 C   0  0
    1.5325  -15.3172    0.0000 C   0  0
    1.5563  -16.1411    0.0000 C   0  0
    2.2815  -16.5359    0.0000 C   0  0
    2.9837  -16.1027    0.0000 C   0  0
    0.8066  -14.9265    0.0000 O   0  0
    0.1003  -15.3589    0.0000 C   0  0
   -0.6208  -14.9649    0.0000 C   0  0
   -1.3231  -15.3981    0.0000 C   0  0
   -2.0524  -15.0025    0.0000 C   0  0
   -2.7546  -15.4357    0.0000 C   0  0
   -2.7308  -16.2596    0.0000 C   0  0
   -2.0056  -16.6544    0.0000 C   0  0
   -1.3034  -16.2212    0.0000 C   0  0
   -3.4330  -16.6928    0.0000 O   0  0
   -1.1948  -18.5464    0.0000 C   0  0
   -1.2181  -17.7217    0.0000 F   0  0
   -1.8974  -18.9789    0.0000 F   0  0
   -1.9958  -18.3292    0.0000 F   0  0
    5.8661  -17.3358    0.0000 Cl  0  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  5  8  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
 14 15  1  0
 14 16  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 17 25  1  0
 20 25  2  0
 27 28  1  0
 28 29  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
 26 27  1  0
 32 35  1  0
 22 26  1  0
 15 19  1  0
 17  1  1  0
  5  6  2  0
 12 36  1  0
  6  7  1  0
 36 37  1  0
  2  7  2  0
 36 38  1  0
  8  9  1  0
 36 39  1  0
  9 10  2  0
 10 11  1  0
M  END

><pIC50 value against TTDS00008>
5.82973828460504

><pIC50 value against TTDR00538>
5.97469413473523

$$$$

  CDK    9/16/09,9:48

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

><pIC50 value against TTDS00008>
5.67778070526608

><pIC50 value against TTDR00538>
5.46852108295775

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   -5.8407    1.3180    0.0000 N   0  0
   -5.8418    0.4898    0.0000 C   0  0
   -5.1263    0.0766    0.0000 N   0  0
   -5.1281    1.7313    0.0000 C   0  0
   -4.4120    1.3216    0.0000 C   0  0
   -4.4118    0.4898    0.0000 C   0  0
   -3.6185    0.2351    0.0000 N   0  0
   -3.1317    0.9061    0.0000 N   0  0
   -3.6209    1.5789    0.0000 C   0  0
   -3.2104    2.2928    0.0000 C   0  0
   -3.2165    3.7194    0.0000 C   0  0
   -3.6242    3.0037    0.0000 C   0  0
   -5.1306    2.5571    0.0000 N   0  0
   -3.1966   -0.4748    0.0000 C   0  0
   -2.3861    3.7227    0.0000 C   0  0
   -3.6006   -1.1951    0.0000 C   0  0
   -2.3709   -0.4645    0.0000 C   0  0
   -1.9754    3.0073    0.0000 C   0  0
   -2.3813    2.2949    0.0000 C   0  0
   -1.8293    1.6887    0.0000 C   0  0
   -1.0821    2.0264    0.0000 C   0  0
   -1.1725    2.8413    0.0000 N   0  0
  5  6  1  0
 15 11  1  0
 11 12  2  0
 12 10  1  0
  9 10  1  0
  2  3  1  0
  4 13  1  0
  3  6  2  0
  7 14  1  0
 15 18  2  0
  1  2  2  0
  5  4  2  0
 14 16  1  0
  6  7  1  0
 14 17  1  0
 18 19  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
 10 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDS00008>
5.16115090926275

><pIC50 value against TTDR00538>
5.33724216831843

$$$$

  SciTegic12131016252D

 25 29  0  0  0  0            999 V2000
    1.0362    0.7335    0.0000 N   0  0
    1.0350   -0.0940    0.0000 C   0  0
    1.7498   -0.5069    0.0000 N   0  0
    1.7480    1.1462    0.0000 C   0  0
    2.4635    0.7371    0.0000 C   0  0
    2.4638   -0.0940    0.0000 C   0  0
    3.2563   -0.3484    0.0000 N   0  0
    3.7427    0.3219    0.0000 N   0  0
    3.2539    0.9941    0.0000 C   0  0
    3.6640    1.7073    0.0000 C   0  0
    4.4902    1.7075    0.0000 C   0  0
    3.6580    3.1324    0.0000 C   0  0
    3.2507    2.4174    0.0000 C   0  0
    1.7456    1.9713    0.0000 N   0  0
    4.4874    3.1357    0.0000 C   0  0
    4.8979    2.4210    0.0000 C   0  0
    5.7044    2.5904    0.0000 C   0  0
    5.7926    3.4100    0.0000 C   0  0
    5.0405    3.7469    0.0000 N   0  0
    3.5159   -1.1346    0.0000 C   0  0
    3.0323   -1.8031    0.0000 C   0  0
    3.5187   -2.4696    0.0000 C   0  0
    4.3028   -2.2130    0.0000 C   0  0
    4.3010   -1.3880    0.0000 C   0  0
    4.8709    4.5544    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
 19 25  1  0
M  END

><pIC50 value against TTDS00008>
6.76447155309245

><pIC50 value against TTDR00538>
6.26841123481326

$$$$

  SciTegic11141214522D

 31 34  0  0  0  0            999 V2000
   -3.8862    0.7869    0.0000 C   0  0
   -4.6007    1.1994    0.0000 C   0  0
   -5.3152    0.7869    0.0000 O   0  0
   -5.3152   -0.0381    0.0000 C   0  0
   -4.6007   -0.4506    0.0000 C   0  0
   -3.8862   -0.0381    0.0000 N   0  0
   -3.1718   -0.4506    0.0000 C   0  0
   -2.4573   -0.0381    0.0000 C   0  0
   -1.7428   -0.4506    0.0000 C   0  0
   -1.0284   -0.0381    0.0000 O   0  0
   -0.3139   -0.4506    0.0000 C   0  0
   -0.3139   -1.2756    0.0000 C   0  0
    0.4006   -1.6881    0.0000 C   0  0
   -1.0284   -1.6881    0.0000 O   0  0
   -1.0284   -2.5131    0.0000 C   0  0
    0.4006   -0.0381    0.0000 C   0  0
    1.1150   -0.4506    0.0000 C   0  0
    1.1150   -1.2756    0.0000 C   0  0
    1.8295   -1.6881    0.0000 N   0  0
    2.5440   -1.2756    0.0000 C   0  0
    2.5440   -0.4506    0.0000 N   0  0
    1.8295   -0.0381    0.0000 C   0  0
    1.8295    0.7869    0.0000 N   0  0
    2.5440    1.1994    0.0000 C   0  0
    3.2585    0.7869    0.0000 C   0  0
    3.9729    1.1994    0.0000 C   0  0
    4.6874    0.7869    0.0000 Cl  0  0
    3.9729    2.0244    0.0000 C   0  0
    4.6874    2.4369    0.0000 F   0  0
    3.2585    2.4369    0.0000 C   0  0
    2.5440    2.0244    0.0000 C   0  0
  2  1  1  0
  1  6  1  0
  2  3  1  0
  4  3  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  0
  8  7  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  0
 12 11  2  0
 16 11  1  0
 13 12  1  0
 12 14  1  0
 18 13  2  0
 15 14  1  0
 17 16  2  0
 18 17  1  0
 17 22  1  0
 18 19  1  0
 20 19  2  0
 20 21  1  0
 22 21  2  0
 22 23  1  0
 24 23  1  0
 25 24  2  0
 31 24  1  0
 25 26  1  0
 26 27  1  0
 28 26  2  0
 28 29  1  0
 30 28  1  0
 30 31  2  0
M  END

><pIC50 value against TTDS00008>
5.72124639904717

><pIC50 value against TTDR00538>
9.39794000867204

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    6.7402  -25.4291    0.0000 N   0  0
    6.7391  -26.2565    0.0000 C   0  0
    7.4539  -26.6694    0.0000 N   0  0
    7.4521  -25.0164    0.0000 C   0  0
    8.1675  -25.4255    0.0000 C   0  0
    8.1677  -26.2565    0.0000 C   0  0
    8.9582  -26.5131    0.0000 N   0  0
    9.4465  -25.8406    0.0000 N   0  0
    8.9578  -25.1685    0.0000 C   0  0
    9.3679  -24.4553    0.0000 C   0  0
   10.1940  -24.4551    0.0000 C   0  0
   10.6050  -23.7406    0.0000 C   0  0
   10.1911  -23.0260    0.0000 C   0  0
    9.3618  -23.0303    0.0000 C   0  0
    8.9545  -23.7453    0.0000 C   0  0
    7.4496  -24.1914    0.0000 N   0  0
   11.4300  -23.7394    0.0000 O   0  0
   10.6072  -25.1692    0.0000 F   0  0
    9.2133  -27.2977    0.0000 C   0  0
    8.6615  -27.9109    0.0000 C   0  0
   10.0204  -27.4690    0.0000 C   0  0
  5  6  1  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 11 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00008>
5.77989191195995

><pIC50 value against TTDR00538>
5.4294570601181

$$$$

          05080814042D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -4.0431  -10.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0443  -11.5898    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3294  -12.0027    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3312  -10.3497    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6159  -10.7588    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6151  -11.5857    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8998  -11.9966    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1848  -11.5819    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1895  -10.7519    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9054  -10.3447    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9098   -9.5197    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4800  -10.3343    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2319   -9.9175    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1975   -9.1034    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3753   -9.0999    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7915   -8.3876    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7969   -7.5626    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0798   -7.1444    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0848   -6.3202    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8025   -5.9115    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5166   -6.3331    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5081   -7.1559    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7577  -10.3501    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7579   -9.5251    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4724   -9.1128    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4726   -8.2878    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.7577   -7.8748    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7559   -7.0534    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4687   -6.6372    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.1901   -7.0487    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1950   -7.8763    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7591  -12.0018    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4732  -11.5887    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  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 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 12 13  3  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 26 31  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
 16 15  1  0     0  0
  2 32  1  0     0  0
 14 16  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.82390874094432

><pIC50 value against TTDR00538>
7.19382002601611

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    4.2667  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792  -14.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -15.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -15.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -16.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000  -14.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875  -13.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917  -16.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792  -19.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8042  -13.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125  -16.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167  -14.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292  -13.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667  -18.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625  -13.4375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7125  -16.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292  -14.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125  -15.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8500  -13.4125    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.6667  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -17.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7125  -17.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -19.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -17.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -15.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 19  1  0     0  0
 14 11  2  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 22  2  0     0  0
 18 25  1  0     0  0
 19 26  1  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 16  1  0     0  0
 23  9  1  0     0  0
 24 17  1  0     0  0
 25 27  1  0     0  0
 26 27  1  0     0  0
 27 30  1  0     0  0
 28 21  1  0     0  0
 29 13  1  0     0  0
 30 28  1  0     0  0
 31 23  1  0     0  0
 10  7  1  0     0  0
 15  6  1  0     0  0
 14 17  1  0     0  0
 18 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDR00538>
6.82390874094432

$$$$

          02060813472D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    9.0902   -2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0891   -2.8732    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8039   -3.2860    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8021   -1.6330    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5175   -2.0422    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5209   -2.8752    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2401   -3.2865    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9605   -2.8693    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9570   -2.0363    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2332   -1.6204    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2287   -0.7954    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3743   -3.2851    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3757   -1.6335    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6613   -2.0461    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9467   -1.6338    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3736   -4.1101    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6588   -4.5220    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6615   -2.8711    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2324   -2.0465    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5178   -1.6341    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8034   -2.0468    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0888   -1.6345    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8036   -2.8718    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9409   -0.3790    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6519   -0.7908    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3619   -0.3779    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3617    0.4475    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6451    0.8582    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9288    0.4436    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2111    0.8505    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0771   -0.7892    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0754    0.8612    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7906    0.4499    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5044    0.8636    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2579    0.5283    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8089    1.1424    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3951    1.8562    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5885    1.6832    0.0000 S   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 15 19  2  0     0  0
  7  8  2  0     0  0
 19 20  1  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
  9 10  2  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 11 24  1  0     0  0
 24 25  2  0     0  0
  2 12  1  0     0  0
  2  3  1  0     0  0
  1 13  1  0     0  0
  3  6  2  0     0  0
 24 29  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
  1  2  2  0     0  0
 26 31  2  0     0  0
 14 15  1  0     0  0
 27 32  1  0     0  0
  5  4  2  0     0  0
 32 33  1  0     0  0
 12 16  1  0     0  0
 33 34  1  0     0  0
 34 35  2  0     0  0
  4  1  1  0     0  0
 16 17  1  0     0  0
  5 10  1  0     0  0
 14 18  2  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.1180450286604

><pIC50 value against TTDR00538>
7.32330639037513

$$$$

          05080814042D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
   18.8755  -26.4235    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8743  -27.2509    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5892  -27.6638    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5874  -26.0106    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3028  -26.4199    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3036  -27.2467    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0190  -27.6578    0.0000 N   0  0  0  0  0  0           0  0  0
   21.7341  -27.2429    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7293  -26.4129    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0133  -26.0056    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0090  -25.1805    0.0000 N   0  0  0  0  0  0           0  0  0
   22.4389  -25.9952    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1509  -25.5784    0.0000 N   0  0  0  0  0  0           0  0  0
   21.7213  -24.7642    0.0000 C   0  0  2  0  0  0           0  0  0
   22.5437  -24.7607    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1273  -24.0483    0.0000 C   0  0  1  0  0  0           0  0  0
   22.1220  -23.2233    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8391  -22.8050    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8342  -21.9807    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1164  -21.5720    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4023  -21.9936    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4108  -22.8165    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1629  -26.0112    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1640  -25.1850    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4503  -24.7728    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7349  -25.1855    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7377  -26.0149    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4521  -26.4235    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0196  -24.7741    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0183  -23.9490    0.0000 N   0  0  0  0  0  0           0  0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  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 17  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1 23  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 14 11  1  1     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.82390874094432

><pIC50 value against TTDR00538>
7.39794000867204

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   -5.9223   -5.6291    0.0000 N   0  0
   -5.9234   -6.4565    0.0000 C   0  0
   -5.2086   -6.8694    0.0000 N   0  0
   -5.2104   -5.2164    0.0000 C   0  0
   -4.4950   -5.6255    0.0000 C   0  0
   -4.4948   -6.4565    0.0000 C   0  0
   -3.7043   -6.7124    0.0000 N   0  0
   -3.2160   -6.0406    0.0000 N   0  0
   -3.7047   -5.3685    0.0000 C   0  0
   -3.2946   -4.6553    0.0000 C   0  0
   -2.4685   -4.6551    0.0000 C   0  0
   -2.0575   -3.9406    0.0000 C   0  0
   -2.4714   -3.2260    0.0000 C   0  0
   -3.3007   -3.2303    0.0000 C   0  0
   -3.7080   -3.9453    0.0000 C   0  0
   -5.2129   -4.3914    0.0000 N   0  0
   -3.3038   -7.4336    0.0000 C   0  0
   -2.4789   -7.4474    0.0000 C   0  0
   -3.7281   -8.1411    0.0000 C   0  0
   -2.0612   -2.5102    0.0000 O   0  0
   -1.2325   -3.9394    0.0000 F   0  0
   -4.5329   -3.9491    0.0000 F   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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
  5  6  1  0
 15 22  1  0
M  END

><pIC50 value against TTDS00008>
5.09151498112135

><pIC50 value against TTDR00538>
5.16115090926275

$$$$

  CDK    9/16/09,9:57

 34 38  0  0  0  0  0  0  0  0999 V2000
    5.0588   -4.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -4.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768   -3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477   -4.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -3.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598   -2.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549   -1.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358   -1.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -1.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -2.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4893   -4.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849   -5.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997   -5.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161   -5.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9133   -4.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -4.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954   -3.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995   -6.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -6.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9137   -7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987   -8.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1981   -8.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9130   -9.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6300   -8.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -8.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139  -10.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999  -10.6161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907  -10.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788  -10.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755  -11.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4902  -11.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084  -11.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599  -11.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285   -6.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 11  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
  5  4  2  0  0  0  0 
 13 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 20  1  0  0  0  0 
 10  5  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
  2 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  5  6  1  0  0  0  0 
 23 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 32  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 
 31 32  1  0  0  0  0 
 15 16  2  0  0  0  0 
 30 33  1  0  0  0  0 
 19 34  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.09691001300806

><pIC50 value against TTDR00538>
6.15490195998574

$$$$

          05270816392D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00008>
6.01772876696043

><pIC50 value against TTDR00538>
6.42021640338319

$$$$

          11280715042D 1   1.00000     0.00000     0

 42 48  0     0  0            999 V2000
    0.4000   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -6.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -1.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6542   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -5.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4583   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4792   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -7.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8125   -6.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1917   -5.1375    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1458   -4.7417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0583   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8125   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -6.7375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -6.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6167   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2375   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8 10  1  0     0  0
  9 17  1  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12 22  2  0     0  0
 13  4  1  0     0  0
 14 15  1  0     0  0
 15  8  2  0     0  0
 16 26  1  0     0  0
 17 25  1  0     0  0
 18  3  2  0     0  0
 19  7  1  0     0  0
 20 13  1  0     0  0
 21  7  1  0     0  0
 22 16  1  0     0  0
 23 19  2  0     0  0
 24  9  1  0     0  0
 25 31  2  0     0  0
 26 28  2  0     0  0
 27  6  2  0     0  0
 28 21  1  0     0  0
 29 13  2  0     0  0
 30 36  1  0     0  0
 31 28  1  0     0  0
 32 24  1  0     0  0
 33 20  1  0     0  0
 34 20  1  0     0  0
 35 15  1  0     0  0
 36 34  1  0     0  0
 37 33  1  0     0  0
 38 32  1  0     0  0
 39 32  2  0     0  0
 40 39  1  0     0  0
 41 38  2  0     0  0
 42 40  2  0     0  0
  5  3  1  0     0  0
 14  4  2  0     0  0
 18 23  1  0     0  0
 17 16  2  0     0  0
 30 37  1  0     0  0
 12  9  1  0     0  0
 42 41  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.67778070526608

><pIC50 value against TTDR00538>
8.74472749489669

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   -5.4306  -25.2291    0.0000 N   0  0
   -5.4318  -26.0565    0.0000 C   0  0
   -4.7169  -26.4694    0.0000 N   0  0
   -4.7187  -24.8164    0.0000 C   0  0
   -4.0034  -25.2255    0.0000 C   0  0
   -4.0031  -26.0565    0.0000 C   0  0
   -3.2126  -26.3131    0.0000 N   0  0
   -2.7243  -25.6406    0.0000 N   0  0
   -3.2131  -24.9685    0.0000 C   0  0
   -2.8029  -24.2553    0.0000 C   0  0
   -1.9768  -24.2551    0.0000 C   0  0
   -1.5658  -23.5406    0.0000 C   0  0
   -1.9797  -22.8260    0.0000 C   0  0
   -2.8090  -22.8303    0.0000 C   0  0
   -3.2163  -23.5453    0.0000 C   0  0
   -4.7212  -23.9914    0.0000 N   0  0
   -1.5696  -22.1102    0.0000 C   0  0
   -0.7408  -23.5394    0.0000 O   0  0
   -2.9575  -27.0977    0.0000 C   0  0
   -3.5094  -27.7109    0.0000 C   0  0
   -2.1505  -27.2690    0.0000 C   0  0
  5  6  1  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDR00538>
6.17848647159523

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    0.5902  -11.6583    0.0000 N   0  0
    0.5891  -12.4857    0.0000 C   0  0
    1.3039  -12.8985    0.0000 N   0  0
    1.3021  -11.2455    0.0000 C   0  0
    2.0175  -11.6547    0.0000 C   0  0
    2.0177  -12.4857    0.0000 C   0  0
    2.8082  -12.7415    0.0000 N   0  0
    3.2965  -12.0698    0.0000 N   0  0
    2.8078  -11.3977    0.0000 C   0  0
    3.2179  -10.6845    0.0000 C   0  0
    4.0440  -10.6842    0.0000 C   0  0
    4.4550   -9.9698    0.0000 C   0  0
    4.0411   -9.2552    0.0000 C   0  0
    3.2118   -9.2594    0.0000 C   0  0
    2.8045   -9.9744    0.0000 C   0  0
    1.2996  -10.4205    0.0000 N   0  0
    3.2087  -13.4628    0.0000 C   0  0
    4.0336  -13.4766    0.0000 C   0  0
    5.2800   -9.9686    0.0000 O   0  0
    4.4513   -8.5393    0.0000 O   0  0
    5.2762   -8.5366    0.0000 C   0  0
  5  6  1  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 12 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
M  END

><pIC50 value against TTDS00008>
6.5543957967264

><pIC50 value against TTDR00538>
5.19044028536473

$$$$

          05080814032D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -2.2656    0.6049    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2668   -0.2225    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5539   -0.6354    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5559    1.0177    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5598    1.8426    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8378    0.6090    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8372   -0.2225    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0462   -0.4790    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4422    0.1940    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0471    0.8664    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3392    1.5902    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1649    1.6144    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5550    2.3403    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1206    3.0426    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2918    3.0144    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0945    2.2879    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2630    0.1949    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6754   -0.5209    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4995   -0.5207    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9123    0.1946    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4949    0.9110    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6721    0.9073    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2760    2.2518    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9885    1.8359    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7049    2.2451    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7086    3.0705    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208    3.4795    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1357    3.0672    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1339    2.2414    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4171    1.8277    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7372    0.1962    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1482    0.9115    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9732    0.9131    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3870    0.1995    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0516   -0.5517    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6658   -1.1025    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3794   -0.6885    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2061    0.1179    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
 18 19  1  0     0  0
  8  9  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  6  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  9 17  1  0     0  0
  5 23  1  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
  6  7  1  0     0  0
 12 13  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
  3  7  2  0     0  0
 25 30  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
 14 15  1  0     0  0
 20 31  1  0     0  0
  1  2  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 10 11  1  0     0  0
  6  4  2  0     0  0
  4  1  1  0     0  0
 17 18  2  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.50919904798915

><pIC50 value against TTDR00538>
6.40120949323688

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDS00008>
6.37468754903833

><pIC50 value against TTDR00538>
5.76955107862173

$$$$

  Mrv0541 04051115152D          

 21 24  0  0  0  0            999 V2000
   -0.2798   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -1.1339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -2.0901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -1.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -0.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -0.1494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718   -0.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    0.4637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  3  1  2  0  0  0  0
  7  6  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 14 12  1  0  0  0  0
  7  3  1  0  0  0  0
  3 11  1  0  0  0  0
  7  8  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 16 17  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  2  0  0  0  0
 12 13  2  0  0  0  0
 19 20  2  0  0  0  0
 13 17  1  0  0  0  0
 17 21  2  0  0  0  0
 21 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.95860731484178

><pIC50 value against TTDR00538>
6.41116827440579

$$$$

  SciTegic02211115552D

 22 25  0  0  0  0            999 V2000
    1.9591   -9.0365    0.0000 C   0  0
    1.9579   -9.8630    0.0000 C   0  0
    2.6719  -10.2754    0.0000 N   0  0
    2.6701   -8.6241    0.0000 C   0  0
    2.6678   -7.8000    0.0000 N   0  0
    3.3848   -9.0329    0.0000 C   0  0
    3.3851   -9.8630    0.0000 C   0  0
    4.1747  -10.1194    0.0000 O   0  0
    4.1743   -8.7762    0.0000 C   0  0
    4.6594   -9.4489    0.0000 C   0  0
    5.4826   -9.3643    0.0000 C   0  0
    5.8217   -8.6076    0.0000 C   0  0
    5.3314   -7.9347    0.0000 C   0  0
    4.5100   -8.0227    0.0000 C   0  0
    3.3802   -7.3858    0.0000 C   0  0
    3.3777   -6.5616    0.0000 C   0  0
    4.0921   -6.1520    0.0000 C   0  0
    4.0900   -5.3286    0.0000 C   0  0
    3.3745   -4.9178    0.0000 C   0  0
    2.6597   -5.3364    0.0000 C   0  0
    2.6653   -6.1585    0.0000 C   0  0
    3.3709   -4.0937    0.0000 Cl  0  0
 10 11  1  0
  4  5  1  0
 11 12  2  0
  6  7  1  0
 12 13  1  0
  2  3  1  0
 13 14  2  0
 14  9  1  0
  3  7  2  0
  5 15  1  0
  1  2  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
  8 10  1  0
 17 18  1  0
  9  6  1  0
 18 19  2  0
  6  4  2  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
 21 16  1  0
  9 10  2  0
 19 22  1  0
M  END

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDR00538>
6.30102999566398

$$$$

  SciTegic02211115552D

 23 25  0  0  0  0            999 V2000
    8.1451   -8.8923    0.0000 C   0  0
    8.1439   -9.7198    0.0000 C   0  0
    8.8588  -10.1327    0.0000 C   0  0
    8.8570   -8.4796    0.0000 C   0  0
    9.5724   -8.8887    0.0000 C   0  0
    9.5732   -9.7156    0.0000 C   0  0
   10.2885  -10.1266    0.0000 N   0  0
   11.0036   -9.7118    0.0000 C   0  0
   10.9989   -8.8818    0.0000 N   0  0
   10.2829   -8.4745    0.0000 C   0  0
   10.2785   -7.6495    0.0000 N   0  0
   10.9909   -7.2332    0.0000 C   0  0
   11.7030   -7.6453    0.0000 C   0  0
   12.4148   -7.2297    0.0000 C   0  0
   12.4109   -6.4037    0.0000 C   0  0
   11.6892   -5.9952    0.0000 C   0  0
   10.9803   -6.4132    0.0000 C   0  0
    7.4304   -8.4800    0.0000 O   0  0
    7.4291  -10.1317    0.0000 O   0  0
    6.7161   -8.8927    0.0000 C   0  0
    6.7163   -9.7178    0.0000 C   0  0
   13.1227   -5.9865    0.0000 Br  0  0
   11.7046   -8.4704    0.0000 F   0  0
 10 11  1  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
  1 18  1  0
  8  9  1  0
  2 19  1  0
 19 21  1  0
  4  1  1  0
 18 20  1  0
  9 10  2  0
 10  5  1  0
 15 22  1  0
 13 23  1  0
M  END

><pIC50 value against TTDS00008>
5.78251605578609

><pIC50 value against TTDR00538>
5.24412514432751

$$$$

  SciTegic01161211252D

 29 32  0  0  0  0            999 V2000
    4.8694  -15.9500    0.0000 N   0  0
    4.8682  -16.7773    0.0000 C   0  0
    5.5831  -17.1902    0.0000 N   0  0
    5.5813  -15.5372    0.0000 C   0  0
    6.2966  -15.9463    0.0000 C   0  0
    6.2969  -16.7774    0.0000 C   0  0
    7.0874  -17.0340    0.0000 N   0  0
    7.5757  -16.3615    0.0000 C   0  0
    7.0869  -15.6893    0.0000 C   0  0
    5.5788  -14.7122    0.0000 N   0  0
    6.2920  -14.2976    0.0000 C   0  0
    7.0092  -14.7124    0.0000 C   0  0
    7.7220  -14.2985    0.0000 C   0  0
    7.7199  -13.4726    0.0000 C   0  0
    6.9992  -13.0624    0.0000 C   0  0
    6.2894  -13.4787    0.0000 C   0  0
    6.9938  -12.2374    0.0000 Br  0  0
    8.4007  -16.3612    0.0000 C   0  0
    8.8134  -17.0755    0.0000 C   0  0
    8.3977  -17.7888    0.0000 C   0  0
    8.8097  -18.5026    0.0000 C   0  0
    9.6356  -18.5028    0.0000 C   0  0
   10.0477  -17.7831    0.0000 C   0  0
    9.6333  -17.0722    0.0000 C   0  0
    4.1534  -17.1893    0.0000 N   0  0
   10.0417  -16.3582    0.0000 O   0  0
    9.6263  -15.6455    0.0000 C   0  0
    8.3967  -19.2156    0.0000 O   0  0
    8.8082  -19.9306    0.0000 C   0  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
  6  7  1  0
 15 17  1  0
  7  8  1  0
  8 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 19  1  0
  2 25  1  0
 11 12  2  0
  2  3  1  0
 26 27  1  0
 24 26  1  0
 12 13  1  0
 21 28  1  0
  3  6  2  0
 28 29  1  0
M  END

><pIC50 value against TTDS00008>
6.22184874961636

><pIC50 value against TTDR00538>
6.61978875828839

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   15.4527  -18.0125    0.0000 N   0  0
   15.4516  -18.8398    0.0000 C   0  0
   16.1664  -19.2527    0.0000 N   0  0
   16.1646  -17.5997    0.0000 C   0  0
   16.8800  -18.0088    0.0000 C   0  0
   16.8802  -18.8399    0.0000 C   0  0
   17.6715  -19.0948    0.0000 N   0  0
   18.1590  -18.4240    0.0000 N   0  0
   17.6703  -17.7518    0.0000 C   0  0
   18.0804  -17.0387    0.0000 C   0  0
   18.9065  -17.0384    0.0000 C   0  0
   19.3175  -16.3240    0.0000 C   0  0
   18.9036  -15.6093    0.0000 C   0  0
   18.0743  -15.6136    0.0000 C   0  0
   17.6670  -16.3286    0.0000 C   0  0
   16.1621  -16.7747    0.0000 N   0  0
   18.0829  -19.8099    0.0000 C   0  0
   17.6693  -20.5237    0.0000 C   0  0
   18.9079  -19.8111    0.0000 C   0  0
   19.3138  -14.8935    0.0000 C   0  0
   18.8989  -14.1804    0.0000 O   0  0
   20.1425  -16.3228    0.0000 F   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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  2  0
  5  6  1  0
 12 22  1  0
M  END

><pIC50 value against TTDS00008>
5.92081875395237

><pIC50 value against TTDR00538>
5.04575749056067

$$$$

          11280715052D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    0.7250   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2125   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0000   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4875   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8000   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6500   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3750   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -1.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3750   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500    0.8208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.6625   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.3000    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9500   -3.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2375   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
 13  3  2  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16  6  1  0     0  0
 17 18  2  0     0  0
 18 20  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21  5  2  0     0  0
 22 25  2  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25 27  1  0     0  0
 26 17  1  0     0  0
 27 20  2  0     0  0
 28 22  1  0     0  0
 29 32  1  0     0  0
 30 24  1  0     0  0
 31 12  1  0     0  0
 32 30  1  0     0  0
 33 29  1  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
 36 34  1  0     0  0
  4  3  1  0     0  0
 11  9  2  0     0  0
 19 13  1  0     0  0
 22 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDR00538>
8.92081875395237

$$$$

  SciTegic01161211222D

 25 28  0  0  0  0            999 V2000
    6.1414   -6.3985    0.0000 C   0  0
    6.8578   -5.9852    0.0000 N   0  0
    6.8550   -5.1547    0.0000 N   0  0
    6.1396   -4.7455    0.0000 C   0  0
    5.4266   -5.9857    0.0000 C   0  0
    5.4289   -5.1601    0.0000 C   0  0
    4.7162   -4.7471    0.0000 C   0  0
    4.0007   -5.1586    0.0000 C   0  0
    4.0024   -5.9873    0.0000 C   0  0
    4.7157   -6.3965    0.0000 C   0  0
    6.1361   -3.9205    0.0000 N   0  0
    6.8488   -3.5050    0.0000 C   0  0
    7.5645   -3.9159    0.0000 C   0  0
    8.2767   -3.5010    0.0000 C   0  0
    8.2736   -2.6751    0.0000 C   0  0
    7.5523   -2.2659    0.0000 C   0  0
    6.8431   -2.6831    0.0000 C   0  0
    8.9857   -2.2586    0.0000 Cl  0  0
    6.1412   -7.2235    0.0000 C   0  0
    6.8556   -7.6362    0.0000 C   0  0
    6.8512   -8.4594    0.0000 C   0  0
    7.5647   -8.8720    0.0000 C   0  0
    8.2803   -8.4596    0.0000 N   0  0
    8.2778   -7.6304    0.0000 C   0  0
    7.5637   -7.2215    0.0000 C   0  0
 11 12  1  0
  5  6  1  0
 12 13  2  0
  2  3  1  0
 13 14  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
  3  4  2  0
 15 18  1  0
  8  9  2  0
  1 19  1  0
  4  6  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 10  5  2  0
 21 22  1  0
  1  2  2  0
 22 23  2  0
  4 11  1  0
 23 24  1  0
  5  1  1  0
 24 25  2  0
 25 20  1  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDR00538>
6.3394190875727

$$$$

          02060813472D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
    6.8444   -9.6791    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8432  -10.5065    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5581  -10.9194    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5563   -9.2664    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2716   -9.6755    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2751  -10.5086    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9942  -10.9199    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7146  -10.5027    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7112   -9.6696    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9874   -9.2537    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9829   -8.4287    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1284  -10.9184    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1298   -9.2668    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4155   -9.6795    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7009   -9.2671    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1278  -11.7434    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4130  -12.1554    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4157  -10.5045    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9865   -9.6798    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2719   -9.2675    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5576   -9.6802    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8430   -9.2678    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5578  -10.5052    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6951   -8.0123    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4060   -8.4241    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1161   -8.0112    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1158   -7.1859    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3992   -6.7751    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6829   -7.1897    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9652   -6.7829    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8313   -8.4225    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8296   -6.7722    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5448   -7.1834    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2585   -6.7697    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9705   -7.1826    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6838   -6.7696    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6828   -5.9437    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9626   -5.5326    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2523   -5.9480    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3988   -7.1812    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 19 20  1  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
  9 10  2  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 11 24  1  0     0  0
 24 25  2  0     0  0
  2 12  1  0     0  0
  2  3  1  0     0  0
  1 13  1  0     0  0
  3  6  2  0     0  0
 24 29  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
  1  2  2  0     0  0
 26 31  2  0     0  0
 14 15  1  0     0  0
 27 32  1  0     0  0
  5  4  2  0     0  0
 32 33  1  0     0  0
 12 16  1  0     0  0
 33 34  1  0     0  0
  4  1  1  0     0  0
 34 35  2  0     0  0
 16 17  1  0     0  0
 35 36  1  0     0  0
  5 10  1  0     0  0
 36 37  2  0     0  0
 14 18  2  0     0  0
 37 38  1  0     0  0
  6  7  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
 15 19  2  0     0  0
 36 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.72422809983507

><pIC50 value against TTDR00538>
7.60380065290426

$$$$

  SciTegic01161211242D

 36 39  0  0  0  0            999 V2000
   -0.1889   -0.0916    0.0000 C   0  0
   -0.1901   -0.9190    0.0000 C   0  0
    0.5247   -1.3319    0.0000 C   0  0
    0.5229    0.3211    0.0000 C   0  0
    1.2383   -0.0880    0.0000 C   0  0
    1.2391   -0.9148    0.0000 C   0  0
    1.9544   -1.3258    0.0000 N   0  0
    2.6694   -0.9110    0.0000 C   0  0
    2.6646   -0.0811    0.0000 N   0  0
    1.9487    0.3262    0.0000 C   0  0
    1.9444    1.1511    0.0000 N   0  0
    2.6566    1.5674    0.0000 C   0  0
   -0.9035    0.3207    0.0000 N   0  0
   -1.6179   -0.0914    0.0000 C   0  0
   -2.4002    0.1705    0.0000 C   0  0  2  0  0  0
   -1.6177   -0.9170    0.0000 O   0  0
   -2.6498    0.9606    0.0000 C   0  0
   -3.4747    0.9679    0.0000 C   0  0
   -3.7366    0.1855    0.0000 C   0  0
   -3.0734   -0.3052    0.0000 N   0  0
   -3.0825   -1.1301    0.0000 C   0  0
   -3.8014   -1.5348    0.0000 C   0  0
   -2.3726   -1.5504    0.0000 O   0  0
   -4.5113   -1.1145    0.0000 C   0  0
   -0.9049   -1.3309    0.0000 O   0  0
   -0.9055   -2.1559    0.0000 C   0  0
    3.3687    1.1553    0.0000 C   0  0
    4.0805    1.5709    0.0000 C   0  0
    4.0765    2.3968    0.0000 C   0  0
    3.3549    2.8053    0.0000 C   0  0
    2.6460    2.3873    0.0000 C   0  0
   -1.6203   -2.5679    0.0000 C   0  0
   -1.6210   -3.3929    0.0000 O   0  0
   -2.3358   -3.8048    0.0000 C   0  0
    4.7969    1.1619    0.0000 Cl  0  0
    3.3702    0.3303    0.0000 F   0  0
  5  4  2  0
  8  9  1  0
  4  1  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  1  0
 21 23  2  0
 10 11  1  0
 22 24  2  0
  2  3  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 12 27  2  0
  1 13  1  0
 27 28  1  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 31 12  1  0
 15 14  1  1
 26 32  1  0
  1  2  2  0
 32 33  1  0
 14 16  2  0
 33 34  1  0
 15 17  1  0
 28 35  1  0
  7  8  2  0
 27 36  1  0
M  END

><pIC50 value against TTDS00008>
5.88605664769316

><pIC50 value against TTDR00538>
7.88605664769316

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDS00008>
6.10237290870956

><pIC50 value against TTDR00538>
6.16115090926275

$$$$

          11280715452D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
   -1.2333   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -1.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2000   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5208   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2000   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    0.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0125   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375    0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  5  2  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9 10  2  0     0  0
 10 12  1  0     0  0
 11  3  1  0     0  0
 12  7  1  0     0  0
 13  8  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
 17  9  1  0     0  0
 18 14  1  0     0  0
 11 13  2  0     0  0
  4  6  1  0     0  0
  9 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.84163750790475

><pIC50 value against TTDR00538>
6.29242982390206

$$$$

  CDK    6/4/10,11:41

 41 46  0  0  0  0  0  0  0  0999 V2000
    2.9848   -6.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -7.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -7.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -5.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123   -6.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -7.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -7.4115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437   -6.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388   -6.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206   -5.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667   -7.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -7.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161   -4.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -4.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505   -3.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5307   -3.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198   -3.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628   -3.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176   -3.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0412   -2.4499    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510   -2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2678   -2.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0927   -2.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5016   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0797   -1.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2563   -1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -7.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -7.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -7.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020   -6.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -7.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218   -8.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -8.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -8.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -8.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4850   -0.8266    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2681   -5.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636   -4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872   -4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859   -3.2836    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 
 19 22  1  0  0  0  0 
 21 20  1  0  0  0  0 
 20 18  1  0  0  0  0 
 15 18  1  0  0  0  0 
  2 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  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 
 10 13  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  6  7  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
  1  2  2  0  0  0  0 
  7  8  2  0  0  0  0 
 40 15  2  0  0  0  0 
 29 34  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
  5  4  2  0  0  0  0 
 32 35  1  0  0  0  0 
 15 16  1  0  0  0  0 
  8  9  1  0  0  0  0 
 25 36  1  0  0  0  0 
 16 17  2  0  0  0  0 
  1 37  1  0  0  0  0 
 17 14  1  0  0  0  0 
 37 38  1  0  0  0  0 
 14 39  2  0  0  0  0 
 18 19  2  0  0  0  0 
 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 TTDS00008>
5.64781748188864

><pIC50 value against TTDR00538>
5.20760831050175

$$$$

          05080814032D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   10.2971  -10.9449    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2958  -11.7724    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0088  -12.1853    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0068  -10.5320    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0028   -9.7071    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7249  -10.9408    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7254  -11.7724    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5165  -12.0289    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0049  -11.3558    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5157  -10.6834    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9020   -9.9595    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7277   -9.9353    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1179   -9.2093    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6834   -8.5070    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8547   -8.5352    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4682   -9.2618    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8259  -11.3549    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2382  -12.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0625  -12.0706    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4753  -11.3553    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0578  -10.6387    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2350  -10.6425    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3003  -11.3536    0.0000 O   0  0  0  0  0  0           0  0  0
   16.7113  -10.6383    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5363  -10.6367    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9503  -11.3503    0.0000 N   0  0  3  0  0  0           0  0  0
   17.6149  -12.1016    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2290  -12.6525    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9427  -12.2385    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7694  -11.4319    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2865   -9.2979    0.0000 C   0  0  3  0  0  0           0  0  0
   10.2827   -8.4729    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5740   -9.7138    0.0000 C   0  0  0  0  0  0           0  0  0
 16 11  1  0     0  0
 10 11  1  0     0  0
  6  4  2  0     0  0
  4  1  1  0     0  0
 17 18  2  0     0  0
  7  8  1  0     0  0
 18 19  1  0     0  0
  8  9  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  6  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  9 17  1  0     0  0
 20 23  1  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  6  7  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
  3  7  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
 14 15  1  0     0  0
  5 31  1  0     0  0
  1  2  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.27002571430044

><pIC50 value against TTDR00538>
5.98758462523757

$$$$

  SciTegic06011109532D

 39 43  0  0  0  0            999 V2000
    6.9573   -0.0045    0.0000 C   0  0
    6.9560   -0.8312    0.0000 N   0  0
    8.3836   -0.0005    0.0000 C   0  0
    7.6663    0.4078    0.0000 C   0  0
    8.3867   -0.8307    0.0000 C   0  0
    7.6670   -1.2447    0.0000 C   0  0
    7.6657   -2.0705    0.0000 N   0  0
    8.3824   -2.4885    0.0000 C   0  0
    9.1022   -2.0745    0.0000 C   0  0
    9.1052   -1.2424    0.0000 C   0  0
    8.3800   -3.3126    0.0000 O   0  0
    9.0952    0.4150    0.0000 O   0  0
    9.8110    0.0065    0.0000 C   0  0
    9.8124   -0.8163    0.0000 C   0  0
   10.5272   -1.2247    0.0000 C   0  0
   10.5177    0.4240    0.0000 C   0  0
   11.2331    0.0192    0.0000 C   0  0
   11.2442   -0.8103    0.0000 C   0  0
   11.9641   -1.2133    0.0000 C   0  0
   12.6777   -0.7912    0.0000 C   0  0
   12.6667    0.0382    0.0000 C   0  0  2  0  0  0
   11.9420    0.4459    0.0000 C   0  0
   13.3753    0.4591    0.0000 N   0  0
   14.0939    0.0558    0.0000 C   0  0
   14.8025    0.4765    0.0000 C   0  0
   14.1040   -0.7683    0.0000 O   0  0
   15.5208    0.0700    0.0000 C   0  0
   16.2274    0.4872    0.0000 C   0  0
   16.2214    1.3116    0.0000 C   0  0
   15.5029    1.7171    0.0000 C   0  0
   14.7903    1.2981    0.0000 C   0  0
   16.9444    0.0812    0.0000 C   0  0
   16.9514   -0.7429    0.0000 F   0  0
   17.6546    0.4993    0.0000 F   0  0
   17.6537   -0.3296    0.0000 F   0  0
   15.4957    2.5411    0.0000 C   0  0
   16.2056    2.9594    0.0000 N   0  0
   14.7783    2.9468    0.0000 C   0  0
   15.4881    3.3696    0.0000 C   0  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5  6  2  0
 21 23  1  6
  8 11  2  0
 23 24  1  0
  2  6  1  0
 24 25  1  0
  3 12  1  0
 24 26  2  0
 25 27  2  0
 12 13  1  0
  5  3  1  0
 13 14  2  0
  1  2  2  0
 25 31  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 14 15  1  0
 28 32  1  0
 15 18  2  0
 32 33  1  0
  3  4  2  0
 32 34  1  0
 17 16  2  0
 32 35  1  0
 16 13  1  0
 30 36  1  0
 17 18  1  0
 36 37  1  0
  4  1  1  0
 36 38  1  0
  5 10  1  0
 36 39  1  0
M  END

><pIC50 value against TTDS00008>
8.20760831050175

><pIC50 value against TTDR00538>
6.72124639904717

$$$$

  SciTegic01161211233D

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

><pIC50 value against TTDS00008>
5.52287874528034

><pIC50 value against TTDR00538>
6.55284196865778

$$$$

          08180812482D 1   1.00000     0.00000     0

 35 41  0     1  0            999 V2000
    3.0645  -14.9087    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0632  -15.7363    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7762  -16.1492    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7742  -14.4960    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4923  -14.9048    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4928  -15.7363    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2839  -15.9928    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7723  -15.3196    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2830  -14.6474    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6988  -13.9378    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5249  -13.9430    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7021  -12.5128    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2902  -13.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5313  -12.5139    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9418  -13.2341    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7688  -13.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1862  -12.5217    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7693  -11.8070    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9402  -11.7991    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7703  -13.6711    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0110  -12.5258    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4230  -13.2419    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2472  -13.2422    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6604  -12.5272    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2434  -11.8104    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4207  -11.8136    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5393  -16.7772    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1681  -17.5104    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9034  -17.8845    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2775  -17.1492    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1588  -18.6689    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6072  -19.2823    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7845  -19.3239    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8282  -20.1476    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6520  -20.1040    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
 19 14  2  0     0  0
  9  5  2  0     0  0
  4 20  1  0     0  0
  4  1  2  0     0  0
  5  6  1  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 17 21  1  0     0  0
  2  3  2  0     0  0
 27  7  1  1     0  0
 27 28  1  0     0  0
 12 13  2  0     0  0
 13 10  1  0     0  0
  9 10  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 27  1  0     0  0
  3  6  1  0     0  0
 29 31  1  1     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 14 15  1  0     0  0
  5  4  1  0     0  0
 15 16  2  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.36653154442041

><pIC50 value against TTDR00538>
5.01772876696043

$$$$

          11280715542D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   11.7992   -7.3894    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7980   -8.2189    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5147   -8.6328    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5128   -6.9756    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2300   -7.3858    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2311   -8.2128    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8506   -8.6917    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8703   -6.8939    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6431   -7.0966    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9793   -7.8565    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6236   -8.5388    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0364   -9.1860    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8049   -9.1521    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1586   -8.4655    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7437   -7.8211    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9301   -8.4283    0.0000 O   0  0  0  0  0  0           0  0  0
   17.3480   -9.0778    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2196   -9.7998    0.0000 O   0  0  0  0  0  0           0  0  0
   16.9880   -9.7645    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5104   -6.1485    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7928   -5.7372    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7903   -4.9101    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5073   -4.4991    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5051   -3.6729    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7871   -3.2606    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0697   -3.6807    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0753   -4.5057    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2204   -3.2575    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9378   -3.6693    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  5  4  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  5  6  2  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  5  8  1  0     0  0
 13 18  1  0     0  0
  9 10  1  0     0  0
 18 19  1  0     0  0
 11  7  1  0     0  0
  4 20  1  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
  4  1  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  2  0     0  0
 24 25  2  0     0  0
 11 12  2  0     0  0
 25 26  1  0     0  0
  3  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  1  0     0  0
 24 28  1  0     0  0
  1  2  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.69897000433602

><pIC50 value against TTDR00538>
6.09691001300806

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDS00008>
7.48148606012211

><pIC50 value against TTDR00538>
6.13906337929991

$$$$

  CDK    9/16/09,9:54

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

><pIC50 value against TTDS00008>
5.38721614328026

><pIC50 value against TTDR00538>
5.33724216831843

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   14.0152  -18.3583    0.0000 N   0  0
   14.0141  -19.1857    0.0000 C   0  0
   14.7289  -19.5985    0.0000 N   0  0
   14.7271  -17.9455    0.0000 C   0  0
   15.4425  -18.3547    0.0000 C   0  0
   15.4427  -19.1857    0.0000 C   0  0
   16.2332  -19.4423    0.0000 N   0  0
   16.7215  -18.7698    0.0000 N   0  0
   16.2328  -18.0977    0.0000 C   0  0
   16.6429  -17.3845    0.0000 C   0  0
   17.4690  -17.3842    0.0000 C   0  0
   17.8800  -16.6698    0.0000 C   0  0
   17.4661  -15.9552    0.0000 C   0  0
   16.6368  -15.9594    0.0000 C   0  0
   16.2295  -16.6744    0.0000 C   0  0
   14.7246  -17.1205    0.0000 N   0  0
   17.8763  -15.2393    0.0000 F   0  0
   18.7050  -16.6686    0.0000 O   0  0
   16.4884  -20.2246    0.0000 C   0  0
   16.1141  -20.9598    0.0000 C   0  0
   16.8493  -21.3341    0.0000 N   0  0
   17.2236  -20.5989    0.0000 C   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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 20 21  1  0
 21 22  1  0
 22 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00008>
5.93930215964639

><pIC50 value against TTDR00538>
5.53760200210104

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    6.0902  -18.9166    0.0000 N   0  0
    6.0891  -19.7440    0.0000 C   0  0
    6.8039  -20.1569    0.0000 N   0  0
    6.8021  -18.5039    0.0000 C   0  0
    7.5175  -18.9130    0.0000 C   0  0
    7.5177  -19.7440    0.0000 C   0  0
    8.3082  -19.9999    0.0000 N   0  0
    8.7965  -19.3281    0.0000 N   0  0
    8.3078  -18.6560    0.0000 C   0  0
    8.7179  -17.9428    0.0000 C   0  0
    9.5440  -17.9426    0.0000 C   0  0
    9.9550  -17.2281    0.0000 C   0  0
    9.5411  -16.5135    0.0000 C   0  0
    8.7118  -16.5178    0.0000 C   0  0
    8.3045  -17.2328    0.0000 C   0  0
    6.7996  -17.6789    0.0000 N   0  0
    9.9513  -15.7977    0.0000 Cl  0  0
   10.7800  -17.2269    0.0000 O   0  0
    8.5651  -20.7840    0.0000 C   0  0  2  0  0  0
    8.0805  -21.4517    0.0000 C   0  0
    8.5658  -22.1189    0.0000 C   0  0
    9.3503  -21.8636    0.0000 O   0  0
    9.3498  -21.0386    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  1
M  END

><pIC50 value against TTDS00008>
6.98716277529483

><pIC50 value against TTDR00538>
5.85387196432176

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    0.1862   -8.2367    0.0000 N   0  0
    0.1850   -9.0645    0.0000 C   0  0
    0.9001   -9.4775    0.0000 N   0  0
    0.8983   -7.8238    0.0000 C   0  0
    1.6140   -8.2331    0.0000 C   0  0
    1.6143   -9.0645    0.0000 C   0  0
    2.4070   -9.3190    0.0000 N   0  0
    2.8936   -8.6484    0.0000 N   0  0
    2.4046   -7.9760    0.0000 C   0  0
    2.8149   -7.2625    0.0000 C   0  0
    3.6414   -7.2622    0.0000 C   0  0
    2.8089   -5.8368    0.0000 C   0  0
    2.4014   -6.5521    0.0000 C   0  0
    0.8959   -6.9984    0.0000 N   0  0
    2.8286  -10.0285    0.0000 C   0  0
    2.4249  -10.7484    0.0000 C   0  0
    3.6539  -10.0182    0.0000 C   0  0
    3.6386   -5.8335    0.0000 C   0  0
    4.0492   -6.5485    0.0000 C   0  0
    4.8560   -6.3791    0.0000 N   0  0
    4.9443   -5.5593    0.0000 N   0  0
    4.1918   -5.2223    0.0000 C   0  0
    4.0222   -4.4145    0.0000 N   0  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 10 11  2  0
 22 23  1  0
M  END

><pIC50 value against TTDS00008>
5.20065945054642

><pIC50 value against TTDR00538>
6.68402965454308

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    1.5319    0.7417    0.0000 N   0  0
    1.5307   -0.0857    0.0000 C   0  0
    2.2456   -0.4985    0.0000 N   0  0
    2.2438    1.1545    0.0000 C   0  0
    2.9591    0.7453    0.0000 C   0  0
    2.9594   -0.0857    0.0000 C   0  0
    3.7499   -0.3423    0.0000 N   0  0
    4.2382    0.3302    0.0000 N   0  0
    3.7494    1.0023    0.0000 C   0  0
    4.1596    1.7155    0.0000 C   0  0
    4.9857    1.7158    0.0000 C   0  0
    5.3967    2.4302    0.0000 C   0  0
    4.9828    3.1448    0.0000 C   0  0
    4.1535    3.1406    0.0000 C   0  0
    3.7462    2.4256    0.0000 C   0  0
    2.2413    1.9795    0.0000 N   0  0
    6.2217    2.4314    0.0000 O   0  0
    3.7371    3.8528    0.0000 F   0  0
    4.0072   -1.1273    0.0000 C   0  0
    3.5225   -1.7948    0.0000 C   0  0
    4.0076   -2.4622    0.0000 C   0  0
    4.7922   -2.2070    0.0000 C   0  0
    4.7918   -1.3820    0.0000 C   0  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
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 14 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00008>
7.31875876262441

><pIC50 value against TTDR00538>
6.12436006299583

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDS00008>
6.69897000433602

><pIC50 value against TTDR00538>
5.42021640338319

$$$$
