
  CDK    9/16/09,9:20

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.8736   -2.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724   -2.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872   -3.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3037   -2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008   -2.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854   -1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137   -1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297   -2.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4427   -1.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1587   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4395   -0.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329   -2.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -3.6867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -1.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -3.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1594   -2.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5867   -2.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5856   -2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8713   -3.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8691   -1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2999   -1.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3012   -3.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
  8 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  3  0  0  0  0 
  1  2  2  0  0  0  0 
  1 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
  2 15  1  0  0  0  0 
 10 16  2  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
 10 20  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 17  2  0  0  0  0 
 18 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 22  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.43179827593301

><pIC50 value against TTDS00269>
7.21467016498923

$$$$

  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 TTDR00538>
5.71669877129645

><pIC50 value against TTDS00269>
5.64781748188864

$$$$

  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 TTDR00538>
5.48148606012211

><pIC50 value against TTDS00269>
6.09151498112135

$$$$

  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 TTDR00538>
5.35654732351381

><pIC50 value against TTDS00269>
5.49349496759513

$$$$

  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 TTDR00538>
5.44611697335613

><pIC50 value against TTDS00269>
5.5654310959658

$$$$

  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 TTDR00538>
6.21467016498923

><pIC50 value against TTDS00269>
6.85387196432176

$$$$

  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
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 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 TTDR00538>
6.22914798835786

><pIC50 value against TTDS00269>
6.43179827593301

$$$$

  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 TTDR00538>
6.06905096883248

><pIC50 value against TTDS00269>
8.60205999132796

$$$$

  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 TTDR00538>
5.60205999132796

><pIC50 value against TTDS00269>
5.87614835903291

$$$$

  SciTegic01161211233D

 27 31  0  0  0  0            999 V2000
   15.5028  -18.6118    0.0000 C   0  0
   15.5017  -19.4412    0.0000 C   0  0
   16.2183  -19.8551    0.0000 C   0  0
   16.9364  -19.4407    0.0000 C   0  0
   16.9336  -18.6082    0.0000 C   0  0
   16.2165  -18.1981    0.0000 C   0  0
   17.6482  -18.1920    0.0000 C   0  0
   18.4088  -18.5248    0.0000 N   0  0
   17.7354  -17.3686    0.0000 S   0  0
   18.5436  -17.1934    0.0000 C   0  0
   18.9574  -17.9069    0.0000 C   0  0
   19.7776  -17.9052    0.0000 C   0  0
   20.1902  -17.1918    0.0000 C   0  0
   19.7764  -16.4784    0.0000 C   0  0
   18.9500  -16.4784    0.0000 C   0  0
   14.7852  -19.8541    0.0000 N   0  0
   14.0692  -19.4401    0.0000 C   0  0
   14.0703  -18.6132    0.0000 N   0  0
   13.3553  -18.1992    0.0000 C   0  0
   12.6378  -18.6122    0.0000 N   0  0
   16.2140  -17.3711    0.0000 O   0  0
   16.9290  -16.9554    0.0000 C   0  0
   13.3554  -19.8537    0.0000 C   0  0
   12.6404  -19.4443    0.0000 C   0  0
   12.0300  -19.9978    0.0000 N   0  0
   12.3678  -20.7494    0.0000 C   0  0
   13.1869  -20.6602    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 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 27  2  0
 27 23  1  0
M  END

><pIC50 value against TTDR00538>
6.14266750356873

><pIC50 value against TTDS00269>
5.44369749923271

$$$$

  SciTegic01161211252D

 45 51  0  0  0  0            999 V2000
    6.4424   -2.7871    0.0000 N   0  0
    5.7150   -2.3970    0.0000 C   0  0
    5.0137   -2.8319    0.0000 O   0  0
    5.6892   -1.5722    0.0000 C   0  0
    6.3906   -1.1373    0.0000 C   0  0
    7.1166   -1.5283    0.0000 C   0  0
    7.8174   -1.0942    0.0000 C   0  0
    7.7920   -0.2684    0.0000 C   0  0
    7.0596    0.1213    0.0000 C   0  0
    6.3617   -0.3151    0.0000 C   0  0
    5.6970   -3.9658    0.0000 C   0  0
    5.6709   -4.7930    0.0000 C   0  0
    6.3733   -5.2273    0.0000 C   0  0
    7.1021   -4.8356    0.0000 C   0  0
    7.1243   -4.0050    0.0000 C   0  0
    6.4212   -3.5744    0.0000 C   0  0
    7.8054   -5.2659    0.0000 C   0  0
    7.8240   -6.0918    0.0000 C   0  0
    8.5840   -4.9930    0.0000 N   0  0
    9.0846   -5.6491    0.0000 C   0  0
    8.6174   -6.3273    0.0000 N   0  0
    9.1180   -6.9813    0.0000 C   0  0
    9.8947   -6.7073    0.0000 C   0  0
    9.8740   -5.8839    0.0000 S   0  0
    7.1184   -6.5168    0.0000 C   0  0
    6.3961   -6.1152    0.0000 C   0  0
    5.6892   -6.5396    0.0000 C   0  0
    7.1342   -7.3386    0.0000 N   0  0
    6.4303   -7.7655    0.0000 C   0  0
    5.6995   -7.3665    0.0000 N   0  0
    6.4493   -8.5902    0.0000 N   0  0
    5.7420   -9.0158    0.0000 C   0  0
    5.0248   -8.6134    0.0000 C   0  0
    4.3180   -9.0381    0.0000 C   0  0
    5.7632   -9.8367    0.0000 C   0  0
    5.0619  -10.2647    0.0000 C   0  0
    4.3367   -9.8631    0.0000 C   0  0
    3.6326  -10.2953    0.0000 N   0  0
    2.9098   -9.8950    0.0000 C   0  0
    2.2057  -10.3185    0.0000 C   0  0
    2.2182  -11.1441    0.0000 N   0  0
    2.9409  -11.5443    0.0000 C   0  0
    3.6513  -11.1190    0.0000 C   0  0
    1.5103  -11.5684    0.0000 C   0  0
    0.7888  -11.1677    0.0000 C   0  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1  2  1  0
 20 21  1  0
 14 15  1  0
 12 13  1  0
 29 31  1  0
 15 16  2  0
 31 32  1  0
 16 11  1  0
 32 33  2  0
 17 18  2  0
 33 34  1  0
 34 37  2  0
 21 22  1  0
 36 35  2  0
 35 32  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 11 12  2  0
 13 14  2  0
 25 26  2  0
 36 37  1  0
 26 27  1  0
 27 30  2  0
 38 39  1  0
 18 21  1  0
 29 28  2  0
 28 25  1  0
 18 25  1  0
 29 30  1  0
 20 19  2  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 37 38  1  0
 19 17  1  0
 41 44  1  0
 14 17  1  0
 44 45  1  0
 16  1  1  0
M  END

><pIC50 value against TTDR00538>
6.45593195564972

><pIC50 value against TTDS00269>
7.38721614328026

$$$$

  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 TTDR00538>
5.68402965454308

><pIC50 value against TTDS00269>
5.74957999769111

$$$$

  SciTegic01161211233D

 45 51  0  0  0  0            999 V2000
    8.7319   -2.9250    0.0000 N   0  0
    8.7307   -3.7523    0.0000 C   0  0
    9.4456   -4.1652    0.0000 N   0  0
    9.4438   -2.5122    0.0000 C   0  0
   10.1591   -2.9213    0.0000 C   0  0
   10.1640   -3.7524    0.0000 C   0  0
   10.9559   -4.0046    0.0000 N   0  0
   11.4405   -3.3293    0.0000 N   0  0
   10.9480   -2.6600    0.0000 C   0  0
    9.4413   -1.6872    0.0000 N   0  0
   11.1962   -1.8783    0.0000 C   0  0
   12.0035   -1.7031    0.0000 C   0  0
   10.8885   -0.4869    0.0000 C   0  0
   10.6418   -1.2719    0.0000 C   0  0
   11.2132   -4.7854    0.0000 C   0  0  2  0  0  0
   10.6626   -5.4011    0.0000 C   0  0
   10.9191   -6.1814    0.0000 C   0  0
   11.7265   -6.3525    0.0000 C   0  0  2  0  0  0
   12.2771   -5.7368    0.0000 C   0  0
   12.0202   -4.9500    0.0000 C   0  0
   11.9823   -7.1311    0.0000 N   0  0
   11.4294   -7.7447    0.0000 C   0  0
   11.6830   -8.5260    0.0000 C   0  0
   12.4897   -8.7001    0.0000 N   0  0
   13.0426   -8.0865    0.0000 C   0  0
   12.7887   -7.2988    0.0000 C   0  0
   11.6980   -0.3071    0.0000 C   0  0
   12.2486   -0.9169    0.0000 C   0  0
   12.9987   -0.5817    0.0000 N   0  0
   12.9117    0.2353    0.0000 C   0  0
   12.1079    0.4049    0.0000 N   0  0
   13.5240    0.7882    0.0000 C   0  0
   14.3090    0.5344    0.0000 C   0  0
   14.4779   -0.2711    0.0000 C   0  0
   15.2620   -0.5250    0.0000 C   0  0
   15.8753    0.0281    0.0000 C   0  0
   15.6991    0.8385    0.0000 C   0  0
   14.9152    1.0886    0.0000 C   0  0
   14.7385    1.8945    0.0000 O   0  0
   15.3480    2.4505    0.0000 C   0  0
   12.7433   -9.4852    0.0000 C   0  0
   12.1902  -10.0973    0.0000 N   0  0
   13.5500   -9.6581    0.0000 O   0  0
   11.3835   -9.9244    0.0000 C   0  0
   12.4438  -10.8824    0.0000 C   0  0
 21 22  1  0
  4  1  1  0
  4 10  1  0
  5  6  1  0
 11 12  2  0
 12 28  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 18 21  1  1
 27 28  2  0
  2  3  1  0
 27 13  1  0
  3  6  2  0
 13 14  2  0
 14 11  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
  9 11  1  0
 30 32  1  0
 15 16  1  0
 32 33  1  0
  1  2  2  0
 33 34  2  0
  5  4  2  0
 34 35  1  0
  6  7  1  0
 35 36  2  0
  7  8  1  0
 36 37  1  0
  8  9  2  0
 37 38  2  0
 38 33  1  0
  9  5  1  0
 38 39  1  0
 15 20  1  0
 39 40  1  0
 16 17  1  0
 24 41  1  0
 17 18  1  0
 41 42  1  0
 18 19  1  0
 41 43  2  0
 19 20  1  0
 42 44  1  0
 15  7  1  6
 42 45  1  0
M  END

><pIC50 value against TTDR00538>
6.09258863922541

><pIC50 value against TTDS00269>
7.16115090926274

$$$$

  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 TTDR00538>
5.77262755771036

><pIC50 value against TTDS00269>
5.49512154058978

$$$$

  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 TTDR00538>
5.04575749056067

><pIC50 value against TTDS00269>
5.11350927482752

$$$$

  SciTegic01161211232D

 44 50  0  0  0  0            999 V2000
   -0.3294    2.7578    0.0000 C   0  0
   -0.3305    1.9305    0.0000 N   0  0
    1.0979    2.7615    0.0000 C   0  0
    0.3825    3.1706    0.0000 N   0  0
    1.1007    1.9310    0.0000 C   0  0
    0.3872    1.5212    0.0000 C   0  0
    0.5564    0.7159    0.0000 N   0  0
    1.3746    0.6280    0.0000 N   0  0
    1.7109    1.3789    0.0000 C   0  0
    1.8108    3.1767    0.0000 N   0  0
    2.5330    1.3735    0.0000 C   0  0
    2.9404    0.6548    0.0000 C   0  0
    3.7700    2.0812    0.0000 C   0  0
    2.9471    2.0831    0.0000 C   0  0
    4.1824    1.3617    0.0000 C   0  0
    3.7637    0.6516    0.0000 C   0  0
    4.3097    0.0339    0.0000 N   0  0
    5.0659    0.3623    0.0000 C   0  0
    4.9872    1.1829    0.0000 N   0  0
    5.7766   -0.0566    0.0000 C   0  0
    5.7691   -0.8816    0.0000 C   0  0
    5.0509   -1.2830    0.0000 C   0  0
    5.0430   -2.1072    0.0000 C   0  0
    5.7543   -2.5270    0.0000 C   0  0
    6.4749   -2.1166    0.0000 C   0  0
    6.4792   -1.2938    0.0000 C   0  0
   -0.1489    0.2879    0.0000 C   0  0
   -0.8721    0.6869    0.0000 C   0  0
   -1.5753    0.2624    0.0000 C   0  0
   -1.5616   -0.5628    0.0000 C   0  0  1  0  0  0
   -0.8384   -0.9618    0.0000 C   0  0
   -0.1289   -0.5356    0.0000 C   0  0
   -2.2682   -0.9909    0.0000 C   0  0
   -2.9899   -0.5892    0.0000 C   0  0
   -3.6947   -1.0110    0.0000 C   0  0
   -3.6841   -1.8363    0.0000 N   0  0
   -2.9624   -2.2380    0.0000 C   0  0
   -2.2513   -1.8144    0.0000 C   0  0
    4.3413   -0.8621    0.0000 Cl  0  0
   -4.3926   -2.2590    0.0000 C   0  0
   -4.3808   -3.0839    0.0000 C   0  0
   -5.0893   -3.5065    0.0000 C   0  0
   -5.0775   -4.3315    0.0000 O   0  0
   -5.7860   -4.7541    0.0000 C   0  0
  4  1  1  0
 20 21  1  0
  3 10  1  0
 21 22  2  0
  5  6  2  0
 22 23  1  0
  2  6  1  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 12 16  1  0
 25 26  2  0
 26 21  1  0
 27 28  1  0
 15 13  1  0
  5  3  1  0
 13 14  2  0
 14 11  1  0
  9 11  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 33 34  1  0
 15 16  2  0
  1  2  2  0
  3  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 30 33  1  1
  7 27  1  6
 16 17  1  0
 22 39  1  0
 17 18  1  0
 36 40  1  0
 18 19  2  0
 40 41  1  0
 19 15  1  0
 41 42  1  0
  9  5  1  0
 42 43  1  0
 18 20  1  0
 43 44  1  0
M  END

><pIC50 value against TTDR00538>
7.23657200643706

><pIC50 value against TTDS00269>
7.09151498112135

$$$$

  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 TTDR00538>
6.16749108729376

><pIC50 value against TTDS00269>
6.24412514432751

$$$$

  SciTegic01161211263D

 44 51  0  0  0  0            999 V2000
    8.5861  -15.6750    0.0000 N   0  0
    8.5849  -16.5023    0.0000 C   0  0
    9.2997  -16.9152    0.0000 N   0  0
    9.2979  -15.2622    0.0000 C   0  0
   10.0133  -15.6713    0.0000 C   0  0
   10.0182  -16.5024    0.0000 C   0  0
   10.8101  -16.7546    0.0000 N   0  0
   11.2946  -16.0793    0.0000 N   0  0
   10.8022  -15.4100    0.0000 C   0  0
    9.2955  -14.4372    0.0000 N   0  0
   11.0503  -14.6283    0.0000 C   0  0
   11.8577  -14.4531    0.0000 C   0  0
   10.7426  -13.2369    0.0000 C   0  0
   10.4960  -14.0219    0.0000 C   0  0
   11.0673  -17.5354    0.0000 C   0  0  2  0  0  0
   10.5168  -18.1511    0.0000 C   0  0
   10.7733  -18.9314    0.0000 C   0  0
   11.5807  -19.1025    0.0000 C   0  0  2  0  0  0
   12.1313  -18.4868    0.0000 C   0  0
   11.8744  -17.7000    0.0000 C   0  0
   11.8365  -19.8811    0.0000 N   0  0
   11.2836  -20.4947    0.0000 C   0  0
   11.5371  -21.2760    0.0000 C   0  0
   12.3439  -21.4501    0.0000 N   0  0
   12.8968  -20.8365    0.0000 C   0  0
   12.6429  -20.0488    0.0000 C   0  0
   11.5522  -13.0571    0.0000 C   0  0
   12.1027  -13.6669    0.0000 C   0  0
   12.8528  -13.3317    0.0000 N   0  0
   12.7659  -12.5147    0.0000 C   0  0
   11.9620  -12.3451    0.0000 N   0  0
   13.3782  -11.9618    0.0000 C   0  0
   14.1632  -12.2156    0.0000 C   0  0
   14.3320  -13.0211    0.0000 C   0  0
   15.1162  -13.2750    0.0000 C   0  0
   15.7294  -12.7219    0.0000 C   0  0
   15.5533  -11.9115    0.0000 C   0  0
   14.7694  -11.6614    0.0000 C   0  0
   14.5926  -10.8555    0.0000 O   0  0
   15.2021  -10.2995    0.0000 C   0  0
   12.5975  -22.2352    0.0000 C   0  0
   12.0444  -22.8473    0.0000 C   0  0
   11.2626  -23.1015    0.0000 C   0  0
   11.8748  -23.6546    0.0000 C   0  0
 15  7  1  6
 21 22  1  0
  4  1  1  0
  4 10  1  0
  5  6  1  0
 11 12  2  0
 12 28  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 18 21  1  1
 27 28  2  0
  2  3  1  0
 27 13  1  0
  3  6  2  0
 13 14  2  0
 14 11  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
  9 11  1  0
 30 32  1  0
 15 16  1  0
 32 33  1  0
  1  2  2  0
 33 34  2  0
  5  4  2  0
 34 35  1  0
  6  7  1  0
 35 36  2  0
  7  8  1  0
 36 37  1  0
  8  9  2  0
 37 38  2  0
 38 33  1  0
  9  5  1  0
 38 39  1  0
 15 20  1  0
 39 40  1  0
 16 17  1  0
 24 41  1  0
 17 18  1  0
 41 42  1  0
 43 42  1  0
 44 43  1  0
 42 44  1  0
 18 19  1  0
 19 20  1  0
M  END

><pIC50 value against TTDR00538>
7.04095860767891

><pIC50 value against TTDS00269>
7.39794000867204

$$$$

  CDK    9/16/09,10:0

 57 64  0  0  0  0  0  0  0  0999 V2000
   -5.6852  -14.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864  -15.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9709  -15.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540  -15.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569  -14.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727  -13.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711  -16.2742    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433  -13.7882    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383  -15.4467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239  -15.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081  -15.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115  -16.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966  -16.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813  -16.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853  -15.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006  -15.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277  -15.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805  -15.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067  -14.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134  -14.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260  -14.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459  -14.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543  -14.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366  -13.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181  -13.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600  -16.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487  -16.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256  -17.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134  -17.7680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244  -17.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442  -16.4026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123  -17.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252  -14.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927  -18.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849  -18.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
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 30 32  1  0  0  0  0 
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  4  9  1  0  0  0  0 
 38 39  2  0  0  0  0 
 39 34  1  0  0  0  0 
 40 41  1  0  0  0  0 
 18 21  1  0  0  0  0 
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 19 17  1  0  0  0  0 
  4  5  1  0  0  0  0 
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 20 21  1  0  0  0  0 
 40 45  1  0  0  0  0 
 41 42  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 
 37 40  1  0  0  0  0 
  2  3  1  0  0  0  0 
 39 46  1  0  0  0  0 
 21 22  1  0  0  0  0 
 46 47  1  0  0  0  0 
 10 11  1  0  0  0  0 
 43 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
 48 53  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 25 20  1  0  0  0  0 
 51 54  1  0  0  0  0 
  6  1  1  0  0  0  0 
 54 55  1  0  0  0  0 
 12 13  1  0  0  0  0 
 54 56  2  0  0  0  0 
 26 27  2  0  0  0  0 
 54 57  2  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.24412514432751

><pIC50 value against TTDS00269>
8.30102999566398

$$$$

  SciTegic01161211252D

 43 48  0  0  0  0            999 V2000
    3.8714   -5.3336    0.0000 C   0  0
    3.8454   -6.1605    0.0000 C   0  0
    4.5478   -6.5950    0.0000 C   0  0
    5.2764   -6.2031    0.0000 C   0  0
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    4.5957   -4.9423    0.0000 C   0  0
    5.9796   -6.6337    0.0000 C   0  0
    5.9983   -7.4592    0.0000 C   0  0
    6.7581   -6.3608    0.0000 N   0  0
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    8.0478   -7.2514    0.0000 S   0  0
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    3.8637   -7.9071    0.0000 C   0  0
    5.3085   -8.7059    0.0000 N   0  0
    4.6048   -9.1326    0.0000 C   0  0
    3.8740   -8.7338    0.0000 N   0  0
    4.6237   -9.9574    0.0000 N   0  0
    3.9164  -10.3828    0.0000 C   0  0
    3.1994   -9.9805    0.0000 C   0  0
    2.4926  -10.4051    0.0000 C   0  0
    2.5070  -11.2311    0.0000 C   0  0
    3.2341  -11.6305    0.0000 C   0  0
    3.9376  -11.2037    0.0000 C   0  0
    1.8006  -11.6573    0.0000 C   0  0
    1.0780  -11.2587    0.0000 C   0  0
    0.3715  -11.6848    0.0000 N   0  0
   -0.3510  -11.2862    0.0000 C   0  0
    0.3874  -12.5100    0.0000 C   0  0
    4.6181   -4.1176    0.0000 N   0  0
    3.9187   -3.6794    0.0000 C   0  0
    3.9482   -2.8550    0.0000 C   0  0
    3.1899   -4.0662    0.0000 O   0  0
    4.6795   -2.4710    0.0000 C   0  0
    4.7093   -1.6471    0.0000 C   0  0
    4.0095   -1.2085    0.0000 C   0  0
    3.2779   -1.5996    0.0000 C   0  0
    3.2516   -2.4221    0.0000 C   0  0
    2.5242   -2.8115    0.0000 F   0  0
    5.3778   -2.9106    0.0000 F   0  0
 13 14  1  0
 19 21  1  0
 14 10  1  0
 21 22  1  0
  1  2  2  0
 22 23  2  0
  3  4  2  0
 23 24  1  0
 15 16  2  0
 24 25  2  0
 25 26  1  0
 16 17  1  0
 26 27  2  0
 27 22  1  0
 17 20  2  0
  8 11  1  0
 19 18  2  0
 25 28  1  0
 18 15  1  0
 28 29  1  0
  8 15  1  0
 29 30  1  0
 19 20  1  0
 30 31  1  0
 10  9  2  0
 30 32  1  0
  6 33  1  0
  9  7  1  0
  4  7  1  0
 10 11  1  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
 11 12  1  0
 12 13  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 35  1  0
 41 42  1  0
 37 43  1  0
M  END

><pIC50 value against TTDR00538>
6.65757731917779

><pIC50 value against TTDS00269>
6.67778070526608

$$$$

  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 TTDR00538>
5.88605664769316

><pIC50 value against TTDS00269>
5.62708799702989

$$$$

  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
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 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 TTDR00538>
5.86327943284359

><pIC50 value against TTDS00269>
5.54363396687096

$$$$

  SciTegic01161211273D

 40 46  0  0  0  0            999 V2000
    3.6569  -17.7125    0.0000 N   0  0
    3.6557  -18.5398    0.0000 C   0  0
    4.3706  -18.9527    0.0000 N   0  0
    4.3688  -17.2997    0.0000 C   0  0
    5.0841  -17.7088    0.0000 C   0  0
    5.0890  -18.5399    0.0000 C   0  0
    5.8809  -18.7921    0.0000 N   0  0
    6.3655  -18.1168    0.0000 N   0  0
    5.8730  -17.4475    0.0000 C   0  0
    4.3663  -16.4747    0.0000 N   0  0
    6.1212  -16.6658    0.0000 C   0  0
    6.9285  -16.4906    0.0000 C   0  0
    5.8135  -15.2744    0.0000 C   0  0
    5.5668  -16.0594    0.0000 C   0  0
    6.1382  -19.5729    0.0000 C   0  0  2  0  0  0
    5.5876  -20.1886    0.0000 C   0  0
    5.8441  -20.9689    0.0000 C   0  0
    6.6515  -21.1400    0.0000 C   0  0  2  0  0  0
    7.2021  -20.5243    0.0000 C   0  0
    6.9452  -19.7375    0.0000 C   0  0
    6.9073  -21.9186    0.0000 N   0  0
    6.3544  -22.5322    0.0000 C   0  0
    6.6080  -23.3135    0.0000 C   0  0
    7.4147  -23.4876    0.0000 N   0  0
    7.9676  -22.8740    0.0000 C   0  0
    7.7137  -22.0863    0.0000 C   0  0
    6.6230  -15.0946    0.0000 C   0  0
    7.1736  -15.7044    0.0000 C   0  0
    7.9237  -15.3692    0.0000 N   0  0
    7.8367  -14.5522    0.0000 C   0  0
    7.0329  -14.3826    0.0000 N   0  0
    8.4490  -13.9993    0.0000 C   0  0
    9.2340  -14.2531    0.0000 C   0  0
    9.4029  -15.0586    0.0000 C   0  0
   10.1870  -15.3125    0.0000 C   0  0
   10.8003  -14.7594    0.0000 C   0  0
   10.6241  -13.9490    0.0000 C   0  0
    9.8402  -13.6989    0.0000 C   0  0
    9.6635  -12.8930    0.0000 O   0  0
   10.2730  -12.3370    0.0000 C   0  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15  7  1  6
 21 22  1  0
  4  1  1  0
  4 10  1  0
  5  6  1  0
 11 12  2  0
 12 28  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 18 21  1  1
 27 28  2  0
  2  3  1  0
 27 13  1  0
  3  6  2  0
 13 14  2  0
 14 11  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
  9 11  1  0
 30 32  1  0
 15 16  1  0
 32 33  1  0
  1  2  2  0
 33 34  2  0
  5  4  2  0
 34 35  1  0
  6  7  1  0
 35 36  2  0
  7  8  1  0
 36 37  1  0
  8  9  2  0
 37 38  2  0
 38 33  1  0
  9  5  1  0
 38 39  1  0
 15 20  1  0
 39 40  1  0
M  END

><pIC50 value against TTDR00538>
6.47495519296316

><pIC50 value against TTDS00269>
7.58502665202918

$$$$

  SciTegic01161211262D

 41 47  0  0  0  0            999 V2000
   10.6621    2.8225    0.0000 C   0  0
   10.6610    1.9945    0.0000 N   0  0
   12.0905    2.8262    0.0000 C   0  0
   11.3746    3.2356    0.0000 N   0  0
   12.0934    1.9950    0.0000 C   0  0
   11.3793    1.5849    0.0000 C   0  0
   11.5486    0.7790    0.0000 N   0  0
   12.3675    0.6910    0.0000 N   0  0
   12.7040    1.4425    0.0000 C   0  0
   12.8040    3.2417    0.0000 N   0  0
   13.5268    1.4371    0.0000 C   0  0
   13.9346    0.7179    0.0000 C   0  0
   14.7647    2.1454    0.0000 C   0  0
   13.9412    2.1473    0.0000 C   0  0
   15.1775    1.4253    0.0000 C   0  0
   14.7585    0.7147    0.0000 C   0  0
   16.0617    0.4251    0.0000 C   0  0
   15.9829    1.2464    0.0000 N   0  0
   16.7730    0.0059    0.0000 C   0  0
   16.7655   -0.8197    0.0000 C   0  0
   16.0466   -1.2214    0.0000 C   0  0
   16.0388   -2.0463    0.0000 C   0  0
   16.7506   -2.4664    0.0000 C   0  0
   17.4717   -2.0557    0.0000 C   0  0
   17.4760   -1.2323    0.0000 C   0  0
   10.8428    0.3507    0.0000 C   0  0
   10.1190    0.7500    0.0000 C   0  0
    9.4153    0.3252    0.0000 C   0  0
    9.4291   -0.5007    0.0000 C   0  0  1  0  0  0
   10.1529   -0.9000    0.0000 C   0  0
   10.8628   -0.4735    0.0000 C   0  0
    8.7218   -0.9291    0.0000 C   0  0
    7.9996   -0.5271    0.0000 C   0  0
    7.2942   -0.9492    0.0000 C   0  0
    7.3049   -1.7752    0.0000 N   0  0
    8.0272   -2.1772    0.0000 C   0  0
    8.7388   -1.7533    0.0000 C   0  0
   15.3365   -0.8002    0.0000 O   0  0
   15.3462    0.0253    0.0000 N   0  0
   14.6167   -1.2046    0.0000 C   0  0
    6.5959   -2.1982    0.0000 C   0  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
  3 10  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
  2  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 26 27  1  0
 12 16  1  0
 15 13  1  0
  5  3  1  0
 13 14  2  0
 14 11  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
  9 11  1  0
 15 16  2  0
  1  2  2  0
  3  4  2  0
  6  7  1  0
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 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
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 29 32  1  1
  7 26  1  6
 16 39  1  0
 21 38  1  0
 39 17  1  0
 17 18  2  0
 38 40  1  0
 18 15  1  0
 35 41  1  0
M  END

><pIC50 value against TTDR00538>
7.23657200643706

><pIC50 value against TTDS00269>
7.09151498112135

$$$$

  SciTegic01181116592D

 41 47  0  0  0  0            999 V2000
   -3.1310  -14.3434    0.0000 C   0  0  2  0  0  0
   -3.6825  -14.9557    0.0000 C   0  0
   -3.4306  -15.7375    0.0000 C   0  0
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   -2.0700  -15.3010    0.0000 C   0  0
   -2.3222  -14.5127    0.0000 C   0  0
   -2.3724  -16.6991    0.0000 N   0  0
   -2.9253  -17.3079    0.0000 C   0  0
   -2.6764  -18.0907    0.0000 C   0  0
   -1.8707  -18.2696    0.0000 N   0  0
   -1.3142  -17.6593    0.0000 C   0  0
   -1.5633  -16.8701    0.0000 C   0  0
   -1.6218  -19.0562    0.0000 C   0  0
   -3.3870  -13.5591    0.0000 N   0  0
   -5.5973  -12.4833    0.0000 N   0  0
   -5.5984  -13.3065    0.0000 C   0  0
   -4.8794  -13.7194    0.0000 N   0  0
   -4.8812  -12.0705    0.0000 C   0  0
   -4.1700  -12.4797    0.0000 C   0  0
   -4.1693  -13.3065    0.0000 C   0  0
   -2.9012  -12.8960    0.0000 N   0  0
   -3.3849  -12.2259    0.0000 C   0  0
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   -3.3881  -10.8035    0.0000 C   0  0
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    1.0645  -10.9985    0.0000 Cl  0  0
   -4.8816  -11.2455    0.0000 N   0  0
   -3.3975   -9.3762    0.0000 F   0  0
 21 22  2  0
 22 19  1  0
  8  9  1  0
 22 23  1  0
  9 10  1  0
 23 24  2  0
 10 11  1  0
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 11 12  1  0
 25 26  2  0
  5  6  1  0
 26 27  1  0
 10 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  1  0
 26 29  1  0
  1 14  1  1
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 30 31  1  0
  4  7  1  6
  7  8  1  0
 31 34  1  0
 33 32  1  0
 32 30  2  0
 15 16  2  0
 33 34  2  0
 16 17  1  0
 34 35  1  0
 17 20  2  0
 35 36  2  0
  1  6  1  0
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 19 18  2  0
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 38 33  1  0
 18 15  1  0
 35 39  1  0
 19 20  1  0
 18 40  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  7 12  1  0
 20 14  1  0
 14 21  1  0
 27 41  1  0
M  END

><pIC50 value against TTDR00538>
5.54060751224077

><pIC50 value against TTDS00269>
8.1249387366083

$$$$

  CDK    9/16/09,10:0

 59 66  0  0  0  0  0  0  0  0999 V2000
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   -4.5198    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048    0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066    1.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050   -0.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    1.8941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    0.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593    0.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2370    0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903    0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6606    1.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0532   -2.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459   -3.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256   -3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9867   -5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -6.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -6.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
  3  7  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
 18 26  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 32  1  0  0  0  0 
 15 16  2  0  0  0  0 
 10 33  2  0  0  0  0 
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 32 34  1  0  0  0  0 
  5  8  1  0  0  0  0 
 34 35  2  0  0  0  0 
 15 17  1  0  0  0  0 
 35 36  1  0  0  0  0 
 17 18  2  0  0  0  0 
 36 37  2  0  0  0  0 
 37 38  1  0  0  0  0 
  4  9  1  0  0  0  0 
 38 39  2  0  0  0  0 
 39 34  1  0  0  0  0 
 40 41  1  0  0  0  0 
 18 21  1  0  0  0  0 
 20 19  2  0  0  0  0 
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  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 40 45  1  0  0  0  0 
 41 42  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 
 37 40  1  0  0  0  0 
  2  3  1  0  0  0  0 
 39 46  1  0  0  0  0 
 21 22  1  0  0  0  0 
 46 47  1  0  0  0  0 
 10 11  1  0  0  0  0 
 43 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
 48 53  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 25 20  1  0  0  0  0 
 51 54  1  0  0  0  0 
  6  1  1  0  0  0  0 
 54 55  1  0  0  0  0 
 12 13  1  0  0  0  0 
 54 56  2  0  0  0  0 
 26 27  2  0  0  0  0 
 54 57  2  0  0  0  0 
  1  2  2  0  0  0  0 
 36 58  1  0  0  0  0 
 27 28  1  0  0  0  0 
 58 59  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.65757731917779

><pIC50 value against TTDS00269>
8.15490195998574

$$$$

  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
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   -1.6097    1.3439    0.0000 C   0  0
   -1.1947    0.6309    0.0000 C   0  0
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    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
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    1.8388    0.3890    0.0000 C   0  0
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    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 TTDR00538>
5.79588001734407

><pIC50 value against TTDS00269>
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
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    0.3027    3.1445    0.0000 C   0  0
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 10 11  1  0
  4  5  1  0
 11 12  2  0
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 12 13  1  0
  2  3  1  0
 13 14  2  0
 14  9  1  0
  3  7  2  0
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  1  2  2  0
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 17 16  1  0
  8 10  1  0
 17 18  2  0
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 18 19  1  0
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 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 TTDR00538>
5.46218090492673

><pIC50 value against TTDS00269>
5.67571754470231

$$$$

  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
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   -0.1998    0.8963    0.0000 O   0  0
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   -3.0612    0.8963    0.0000 C   0  0
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   -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
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 10 11  1  0
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 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 TTDR00538>
5.78781239559604

><pIC50 value against TTDS00269>
5.52870828894106

$$$$

  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 TTDR00538>
5.23679669962923

><pIC50 value against TTDS00269>
5.37253172754029

$$$$

  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 TTDR00538>
5.88605664769316

><pIC50 value against TTDS00269>
5.82390874094432

$$$$

          11280714542D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    2.9667   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -5.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9667   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -7.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -8.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6750   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  3  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9 11  1  0     0  0
 10  7  2  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15  8  1  0     0  0
 16  6  1  0     0  0
 17 13  1  0     0  0
 18 19  1  0     0  0
 19 16  2  0     0  0
 15 18  2  0     0  0
  9  5  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.67778070526608

><pIC50 value against TTDS00269>
5.53760200210104

$$$$

  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 TTDR00538>
5.97469413473523

><pIC50 value against TTDS00269>
5.99139982823808

$$$$

  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 TTDR00538>
5.71896663275227

><pIC50 value against TTDS00269>
5.55909091793478

$$$$

  SciTegic01181116592D

 40 46  0  0  0  0            999 V2000
   -3.6198  -22.0682    0.0000 C   0  0  2  0  0  0
   -4.1715  -22.6808    0.0000 C   0  0
   -3.9195  -23.4629    0.0000 C   0  0
   -3.1128  -23.6388    0.0000 C   0  0  2  0  0  0
   -2.5584  -23.0262    0.0000 C   0  0
   -2.8107  -22.2376    0.0000 C   0  0
   -2.8610  -24.4247    0.0000 N   0  0
   -3.4141  -25.0338    0.0000 C   0  0
   -3.1651  -25.8169    0.0000 C   0  0
   -2.3591  -25.9959    0.0000 N   0  0
   -1.8024  -25.3854    0.0000 C   0  0
   -2.0516  -24.5959    0.0000 C   0  0
   -2.1101  -26.7828    0.0000 C   0  0
   -3.8759  -21.2837    0.0000 N   0  0
   -6.0924  -20.2075    0.0000 N   0  0
   -6.0913  -21.0310    0.0000 C   0  0
   -5.3689  -21.4439    0.0000 N   0  0
   -5.3707  -19.7945    0.0000 C   0  0
   -4.6592  -20.2038    0.0000 C   0  0
   -4.6585  -21.0310    0.0000 C   0  0
   -3.3900  -20.6203    0.0000 N   0  0
   -3.8738  -19.9500    0.0000 C   0  0
   -3.4631  -19.2348    0.0000 C   0  0
   -2.6369  -19.2367    0.0000 C   0  0
   -2.2259  -18.5219    0.0000 C   0  0
   -2.6402  -17.8071    0.0000 C   0  0
   -3.4698  -17.8116    0.0000 C   0  0
   -3.8770  -18.5269    0.0000 C   0  0
   -2.2300  -17.0909    0.0000 N   0  0
   -1.4047  -17.0880    0.0000 C   0  0
   -0.9177  -17.7487    0.0000 O   0  0
   -0.9225  -16.4134    0.0000 N   0  0
   -0.1367  -16.6655    0.0000 C   0  0
   -0.1360  -17.4880    0.0000 C   0  0
    0.5756  -17.8968    0.0000 C   0  0
    1.2869  -17.4843    0.0000 C   0  0
    1.2822  -16.6587    0.0000 C   0  0
    0.5700  -16.2535    0.0000 C   0  0
    0.5772  -18.7221    0.0000 Cl  0  0
   -5.3711  -18.9692    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  7 12  1  0
 20 14  1  0
 14 21  1  0
 21 22  2  0
 22 19  1  0
  8  9  1  0
 22 23  1  0
  9 10  1  0
 23 24  2  0
 10 11  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 26 27  1  0
 10 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  1  0
 26 29  1  0
  1 14  1  1
 29 30  1  0
 30 31  1  0
  4  7  1  6
  7  8  1  0
 31 34  1  0
 33 32  1  0
 32 30  2  0
 15 16  2  0
 33 34  2  0
 16 17  1  0
 34 35  1  0
 17 20  2  0
 35 36  2  0
  1  6  1  0
 36 37  1  0
 19 18  2  0
 37 38  2  0
 38 33  1  0
 18 15  1  0
 35 39  1  0
 19 20  1  0
 18 40  1  0
M  END

><pIC50 value against TTDR00538>
5.63827216398241

><pIC50 value against TTDS00269>
7.90308998699194

$$$$

  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
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   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 TTDR00538>
5.02227639471115

><pIC50 value against TTDS00269>
5.63827216398241

$$$$

  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 TTDR00538>
5.56066730616974

><pIC50 value against TTDS00269>
5.28819277095881

$$$$

  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 TTDR00538>
5.72124639904717

><pIC50 value against TTDS00269>
7

$$$$

  SciTegic01161211233D

 43 49  0  0  0  0            999 V2000
   10.9944  -17.9125    0.0000 N   0  0
   10.9932  -18.7398    0.0000 C   0  0
   11.7081  -19.1527    0.0000 N   0  0
   11.7063  -17.4997    0.0000 C   0  0
   12.4216  -17.9088    0.0000 C   0  0
   12.4265  -18.7399    0.0000 C   0  0
   13.2184  -18.9921    0.0000 N   0  0
   13.7030  -18.3168    0.0000 N   0  0
   13.2105  -17.6475    0.0000 C   0  0
   11.7038  -16.6747    0.0000 N   0  0
   13.4587  -16.8658    0.0000 C   0  0
   14.2660  -16.6906    0.0000 C   0  0
   13.1510  -15.4744    0.0000 C   0  0
   12.9043  -16.2594    0.0000 C   0  0
   13.4757  -19.7729    0.0000 C   0  0  2  0  0  0
   12.9251  -20.3886    0.0000 C   0  0
   13.1816  -21.1689    0.0000 C   0  0
   13.9890  -21.3400    0.0000 C   0  0  2  0  0  0
   14.5396  -20.7243    0.0000 C   0  0
   14.2827  -19.9375    0.0000 C   0  0
   14.2448  -22.1186    0.0000 N   0  0
   13.6919  -22.7322    0.0000 C   0  0
   13.9455  -23.5135    0.0000 C   0  0
   14.7522  -23.6876    0.0000 N   0  0
   15.3051  -23.0740    0.0000 C   0  0
   15.0512  -22.2863    0.0000 C   0  0
   13.9605  -15.2946    0.0000 C   0  0
   14.5111  -15.9044    0.0000 C   0  0
   15.2612  -15.5692    0.0000 N   0  0
   15.1742  -14.7522    0.0000 C   0  0
   14.3704  -14.5826    0.0000 N   0  0
   15.7865  -14.1993    0.0000 C   0  0
   16.5715  -14.4531    0.0000 C   0  0
   16.7404  -15.2586    0.0000 C   0  0
   17.5245  -15.5125    0.0000 C   0  0
   18.1378  -14.9594    0.0000 C   0  0
   17.9616  -14.1490    0.0000 C   0  0
   17.1777  -13.8989    0.0000 C   0  0
   17.0010  -13.0930    0.0000 O   0  0
   17.6105  -12.5370    0.0000 C   0  0
   15.0058  -24.4727    0.0000 C   0  0
   14.4527  -25.0848    0.0000 C   0  0
   15.8125  -24.6456    0.0000 O   0  0
 19 20  1  0
 15  7  1  6
 21 22  1  0
  4  1  1  0
  4 10  1  0
  5  6  1  0
 11 12  2  0
 12 28  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 18 21  1  1
 27 28  2  0
  2  3  1  0
 27 13  1  0
  3  6  2  0
 13 14  2  0
 14 11  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
  9 11  1  0
 30 32  1  0
 15 16  1  0
 32 33  1  0
  1  2  2  0
 33 34  2  0
  5  4  2  0
 34 35  1  0
  6  7  1  0
 35 36  2  0
  7  8  1  0
 36 37  1  0
  8  9  2  0
 37 38  2  0
 38 33  1  0
  9  5  1  0
 38 39  1  0
 15 20  1  0
 39 40  1  0
 16 17  1  0
 24 41  1  0
 17 18  1  0
 41 42  1  0
 18 19  1  0
 41 43  2  0
M  END

><pIC50 value against TTDR00538>
6.12959609472097

><pIC50 value against TTDS00269>
7.56863623584101

$$$$

  SciTegic01161211212D

 41 47  0  0  0  0            999 V2000
    6.1457   -4.0917    0.0000 N   0  0
    5.4306   -3.6792    0.0000 C   0  0
    4.7159   -4.0921    0.0000 O   0  0
    5.4305   -2.8537    0.0000 C   0  0
    6.1454   -2.4407    0.0000 C   0  0
    6.8590   -2.8544    0.0000 C   0  0
    7.5733   -2.4422    0.0000 C   0  0
    7.5735   -1.6157    0.0000 C   0  0
    6.8535   -1.2033    0.0000 C   0  0
    6.1421   -1.6180    0.0000 C   0  0
    5.4017   -5.2708    0.0000 C   0  0
    5.3757   -6.0982    0.0000 C   0  0
    6.0782   -6.5326    0.0000 C   0  0
    6.8072   -6.1408    0.0000 C   0  0
    6.8293   -5.3100    0.0000 C   0  0
    6.1261   -4.8794    0.0000 C   0  0
    7.5106   -6.5712    0.0000 C   0  0
    7.5292   -7.3973    0.0000 C   0  0
    8.2894   -6.2982    0.0000 N   0  0
    8.7901   -6.9545    0.0000 C   0  0
    8.3228   -7.6329    0.0000 N   0  0
    8.8235   -8.2870    0.0000 C   0  0
    9.6004   -8.0129    0.0000 C   0  0
    9.5797   -7.1894    0.0000 S   0  0
    6.8234   -7.8224    0.0000 C   0  0
    6.1011   -7.4207    0.0000 C   0  0
    5.3940   -7.8453    0.0000 C   0  0
    6.8393   -8.6444    0.0000 N   0  0
    6.1352   -9.0714    0.0000 C   0  0
    5.4043   -8.6723    0.0000 N   0  0
    6.1542   -9.8963    0.0000 N   0  0
    5.4467  -10.3221    0.0000 C   0  0
    4.7293   -9.9195    0.0000 C   0  0
    4.0224  -10.3444    0.0000 C   0  0
    5.4679  -11.1432    0.0000 C   0  0
    4.7664  -11.5712    0.0000 C   0  0
    4.0411  -11.1696    0.0000 C   0  0
    3.3345  -11.5946    0.0000 C   0  0
    3.3471  -12.4230    0.0000 N   0  0
    4.0725  -12.8246    0.0000 C   0  0
    4.7852  -12.3978    0.0000 C   0  0
  9 10  2  0
 10  5  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 29 30  1  0
 20 19  2  0
 19 17  1  0
 14 17  1  0
 20 21  1  0
 14 15  1  0
 12 13  1  0
 29 31  1  0
 15 16  2  0
 31 32  1  0
 16 11  1  0
 32 33  2  0
 17 18  2  0
 33 34  1  0
 34 37  2  0
 21 22  1  0
 36 35  2  0
 35 32  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 11 12  2  0
 13 14  2  0
 25 26  2  0
 36 37  1  0
 26 27  1  0
 27 30  2  0
 18 21  1  0
 29 28  2  0
 28 25  1  0
 18 25  1  0
 36 41  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 16  1  1  0
M  END

><pIC50 value against TTDR00538>
6

><pIC50 value against TTDS00269>
7.56863623584101

$$$$

  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 TTDR00538>
5.48148606012211

><pIC50 value against TTDS00269>
5.19382002601611

$$$$

  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 TTDR00538>
5.64206515299955

><pIC50 value against TTDS00269>
5.55284196865778

$$$$

  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 TTDR00538>
5.11350927482752

><pIC50 value against TTDS00269>
5.35654732351381

$$$$

          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 TTDR00538>
7.30980391997149

><pIC50 value against TTDS00269>
7.45555986268231

$$$$

  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 TTDR00538>
5.61083391563547

><pIC50 value against TTDS00269>
6.0087739243075

$$$$

  SciTegic01161211263D

 45 51  0  0  0  0            999 V2000
   -3.6225  -15.5051    0.0000 N   0  0
   -3.6236  -16.3325    0.0000 C   0  0
   -2.9088  -16.7455    0.0000 N   0  0
   -2.9106  -15.0924    0.0000 C   0  0
   -2.1951  -15.5015    0.0000 C   0  0
   -2.1902  -16.3325    0.0000 C   0  0
   -1.3984  -16.5848    0.0000 N   0  0
   -0.9138  -15.9095    0.0000 N   0  0
   -1.4063  -15.2401    0.0000 C   0  0
   -2.9131  -14.2673    0.0000 N   0  0
   -1.1581  -14.4584    0.0000 C   0  0
   -0.3507  -14.2832    0.0000 C   0  0
   -1.4658  -13.0668    0.0000 C   0  0
   -1.7124  -13.8520    0.0000 C   0  0
   -1.1411  -17.3657    0.0000 C   0  0  2  0  0  0
   -1.6917  -17.9814    0.0000 C   0  0
   -1.4352  -18.7618    0.0000 C   0  0
   -0.6276  -18.9329    0.0000 C   0  0  2  0  0  0
   -0.0771  -18.3172    0.0000 C   0  0
   -0.3339  -17.5303    0.0000 C   0  0
   -0.3719  -19.7115    0.0000 N   0  0
   -0.9249  -20.3252    0.0000 C   0  0
   -0.6712  -21.1064    0.0000 C   0  0
    0.1356  -21.2807    0.0000 N   0  0
    0.6885  -20.6670    0.0000 C   0  0
    0.4346  -19.8792    0.0000 C   0  0
   -0.6561  -12.8870    0.0000 C   0  0
   -0.1056  -13.4969    0.0000 C   0  0
    0.6445  -13.1617    0.0000 N   0  0
    0.5575  -12.3447    0.0000 C   0  0
   -0.2463  -12.1751    0.0000 N   0  0
    1.1700  -11.7918    0.0000 C   0  0
    1.9549  -12.0456    0.0000 C   0  0
    2.1238  -12.8510    0.0000 C   0  0
    2.9080  -13.1050    0.0000 C   0  0
    3.5213  -12.5518    0.0000 C   0  0
    3.3452  -11.7415    0.0000 C   0  0
    2.5612  -11.4912    0.0000 C   0  0
    2.3845  -10.6854    0.0000 O   0  0
    2.9940  -10.1293    0.0000 C   0  0
    0.3891  -22.0657    0.0000 C   0  0
    1.1959  -22.2387    0.0000 C   0  0
    1.4495  -23.0238    0.0000 C   0  0
    2.2562  -23.1967    0.0000 O   0  0
    2.5098  -23.9818    0.0000 C   0  0
 21 22  1  0
  4  1  1  0
  4 10  1  0
  5  6  1  0
 11 12  2  0
 12 28  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 18 21  1  1
 27 28  2  0
  2  3  1  0
 27 13  1  0
  3  6  2  0
 13 14  2  0
 14 11  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
  9 11  1  0
 30 32  1  0
 15 16  1  0
 32 33  1  0
  1  2  2  0
 33 34  2  0
  5  4  2  0
 34 35  1  0
  6  7  1  0
 35 36  2  0
  7  8  1  0
 36 37  1  0
  8  9  2  0
 37 38  2  0
 38 33  1  0
  9  5  1  0
 38 39  1  0
 15 20  1  0
 39 40  1  0
 16 17  1  0
 24 41  1  0
 17 18  1  0
 41 42  1  0
 18 19  1  0
 42 43  1  0
 19 20  1  0
 43 44  1  0
 15  7  1  6
 44 45  1  0
M  END

><pIC50 value against TTDR00538>
7.07058107428571

><pIC50 value against TTDS00269>
7.09151498112135

$$$$

  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 TTDR00538>
6.30102999566398

><pIC50 value against TTDS00269>
6.95860731484177

$$$$

  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
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 16 11  1  0
  4  8  1  0
  1 17  1  0
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  8  9  2  0
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 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 TTDR00538>
5.76955107862173

><pIC50 value against TTDS00269>
5.92081875395237

$$$$

  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
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   -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
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   -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
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 24 25  1  0
 13 14  2  0
 21 26  1  0
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 26 27  1  0
 10 11  1  0
 27 28  1  0
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 14 10  1  0
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 31 32  1  0
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 32 33  2  0
 13 16  1  0
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 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 TTDR00538>
6.99396204500268

><pIC50 value against TTDS00269>
7.28718199979215

$$$$

  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
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   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
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 15 18  1  0
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 19 20  1  0
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 30  3  1  0
 23 24  1  0
  3  4  1  0
 24 25  2  0
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 25 26  1  0
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 26 27  2  0
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 27 28  1  0
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 28 29  2  0
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 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 TTDR00538>
6.0087739243075

><pIC50 value against TTDS00269>
6.03151705144607

$$$$

  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
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 18 19  1  0
 10  9  1  0
 19 20  2  0
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 23 17  1  0
  9  7  1  0
  6 21  1  0
 10 11  2  0
 21 22  1  0
 23 24  2  0
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  2  3  1  0
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  1  2  2  0
 24 25  1  0
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 26 29  2  0
 29 23  1  0
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 19 27  1  0
 10 15  1  0
 27 28  1  0
M  END

><pIC50 value against TTDR00538>
5.29242982390206

><pIC50 value against TTDS00269>
5.53760200210104

$$$$

  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
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 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 TTDR00538>
6.16115090926275

><pIC50 value against TTDS00269>
6.60205999132796

$$$$

  SciTegic02211115552D

 23 26  0  0  0  0            999 V2000
   10.4034   -1.9519    0.0000 C   0  0
   10.4023   -2.7783    0.0000 C   0  0
   11.1163   -3.1908    0.0000 N   0  0
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   11.1120   -0.7156    0.0000 N   0  0
   11.8291   -1.9483    0.0000 C   0  0
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   12.6189   -3.0347    0.0000 O   0  0
   12.6185   -1.6916    0.0000 C   0  0
   13.1035   -2.3642    0.0000 C   0  0
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   12.9541   -0.9382    0.0000 C   0  0
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   12.5363    0.9323    0.0000 C   0  0
   12.5342    1.7556    0.0000 C   0  0
   11.8187    2.1663    0.0000 C   0  0
   11.1040    1.7477    0.0000 C   0  0
   11.1096    0.9258    0.0000 C   0  0
   11.8152    2.9904    0.0000 O   0  0
   12.5271    3.4055    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
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 16 17  2  0
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 17 18  1  0
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 18 19  2  0
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 19 20  1  0
  4  1  1  0
 20 21  2  0
 21 16  1  0
  9 10  2  0
 19 22  1  0
 22 23  1  0
M  END

><pIC50 value against TTDR00538>
6.39794000867204

><pIC50 value against TTDS00269>
6.82390874094432

$$$$

  SciTegic01161211243D

 28 32  0  0  0  0            999 V2000
   14.1308   -6.0495    0.0000 C   0  0
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   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
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   11.2696   -6.8816    0.0000 C   0  0
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   11.2904   -8.5293    0.0000 C   0  0
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    9.8567   -8.5455    0.0000 Cl  0  0
 10 15  1  0
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 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 TTDR00538>
6.09691001300806

><pIC50 value against TTDS00269>
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 TTDR00538>
5.27572413039921

><pIC50 value against TTDS00269>
6.06550154875643

$$$$

  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 TTDR00538>
6.55284196865778

><pIC50 value against TTDS00269>
6.50863830616573

$$$$

          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 TTDR00538>
5.01772876696043

><pIC50 value against TTDS00269>
7.69897000433602

$$$$

  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 TTDR00538>
5.64016451766011

><pIC50 value against TTDS00269>
7.72124639904717

$$$$

  SciTegic01161211233D

 30 34  0  0  0  0            999 V2000
   -0.4125  -18.9034    0.0000 N   0  0
    0.4125  -18.9034    0.0000 C   0  0
    0.8230  -19.6185    0.0000 N   0  0
    0.4125  -20.3335    0.0000 C   0  0
   -0.4125  -20.3335    0.0000 C   0  0
   -0.8271  -21.0486    0.0000 C   0  0
   -1.6521  -21.0486    0.0000 C   0  0
   -2.0625  -20.3335    0.0000 C   0  0
   -1.6521  -19.6185    0.0000 C   0  0
   -0.8271  -19.6185    0.0000 C   0  0
    0.8230  -21.0486    0.0000 N   0  0
   -2.8875  -20.3335    0.0000 O   0  0
   -3.3022  -19.6185    0.0000 C   0  0
   -2.0625  -21.7637    0.0000 O   0  0
   -2.8875  -21.7637    0.0000 C   0  0
    1.6481  -21.0486    0.0000 C   0  0
    2.0626  -20.3335    0.0000 C   0  0
    2.8877  -20.3335    0.0000 C   0  0
    3.2982  -21.0486    0.0000 C   0  0
    2.8877  -21.7637    0.0000 C   0  0
    2.0626  -21.7637    0.0000 C   0  0
    4.6098  -21.7169    0.0000 C   0  0
    4.1232  -21.0486    0.0000 N   0  0
    4.6098  -20.3803    0.0000 C   0  0
    5.3947  -20.6340    0.0000 C   0  0
    6.1098  -20.2235    0.0000 C   0  0
    6.8208  -20.6340    0.0000 C   0  0
    6.8208  -21.4591    0.0000 C   0  0
    6.1098  -21.8736    0.0000 C   0  0
    5.3947  -21.4591    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  2  0
  5 10  1  0
  4 11  1  0
 12 13  1  0
  8 12  1  0
 14 15  1  0
  7 14  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 22 30  1  0
 25 30  2  0
 19 23  1  0
 11 16  1  0
M  END

><pIC50 value against TTDR00538>
5.79588001734407

><pIC50 value against TTDS00269>
5.1249387366083

$$$$

  SciTegic01161211262D

 46 52  0  0  0  0            999 V2000
    6.1247   -2.4453    0.0000 N   0  0
    5.4249   -2.0082    0.0000 C   0  0
    5.4537   -1.1836    0.0000 C   0  0
    4.6965   -2.3957    0.0000 O   0  0
    6.1843   -0.7992    0.0000 C   0  0
    6.2133    0.0246    0.0000 C   0  0
    5.5131    0.4626    0.0000 C   0  0
    4.7821    0.0708    0.0000 C   0  0
    4.7567   -0.7517    0.0000 C   0  0
    4.0297   -1.1419    0.0000 F   0  0
    6.8829   -1.2380    0.0000 F   0  0
    3.3049   -9.9465    0.0000 N   0  0
    2.5811   -9.5516    0.0000 C   0  0
    1.8816   -9.9824    0.0000 C   0  0
    1.9028  -10.8076    0.0000 N   0  0
    2.6297  -11.2001    0.0000 C   0  0
    3.3352  -10.7674    0.0000 C   0  0
    5.3755   -3.6237    0.0000 C   0  0
    5.3495   -4.4507    0.0000 C   0  0
    6.0516   -4.8849    0.0000 C   0  0
    6.7802   -4.4933    0.0000 C   0  0
    6.8023   -3.6629    0.0000 C   0  0
    6.0995   -3.2325    0.0000 C   0  0
    7.4833   -4.9235    0.0000 C   0  0
    7.5019   -5.7490    0.0000 C   0  0
    8.2616   -4.6506    0.0000 N   0  0
    8.7621   -5.3065    0.0000 C   0  0
    8.2950   -5.9846    0.0000 N   0  0
    8.7955   -6.6383    0.0000 C   0  0
    9.5719   -6.3644    0.0000 C   0  0
    9.5512   -5.5414    0.0000 S   0  0
    6.7964   -6.1740    0.0000 C   0  0
    6.0745   -5.7724    0.0000 C   0  0
    5.3678   -6.1968    0.0000 C   0  0
    6.8123   -6.9956    0.0000 N   0  0
    6.1086   -7.4222    0.0000 C   0  0
    5.3781   -7.0235    0.0000 N   0  0
    6.1276   -8.2467    0.0000 N   0  0
    5.4206   -8.6722    0.0000 C   0  0
    4.7035   -8.2699    0.0000 C   0  0
    3.9970   -8.6946    0.0000 C   0  0
    4.0114   -9.5203    0.0000 C   0  0
    4.7381   -9.9197    0.0000 C   0  0
    5.4417   -9.4928    0.0000 C   0  0
    1.1998  -11.2393    0.0000 C   0  0
    0.4743  -10.8463    0.0000 C   0  0
  5 11  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
 15 16  1  0
 33 34  1  0
 34 37  2  0
 22 23  2  0
 36 35  2  0
 35 32  1  0
 25 32  1  0
 36 37  1  0
 23 18  1  0
 24 25  2  0
 16 17  1  0
 12 13  1  0
 25 28  1  0
 27 26  2  0
 26 24  1  0
 21 24  1  0
 27 28  1  0
 18 19  2  0
 12 17  1  0
 36 38  1  0
 19 20  1  0
 38 39  1  0
 13 14  1  0
 39 40  2  0
 20 21  2  0
 40 41  1  0
 28 29  1  0
 41 42  2  0
 29 30  2  0
 42 43  1  0
 30 31  1  0
 43 44  2  0
 44 39  1  0
 31 27  1  0
 14 15  1  0
 42 12  1  0
 21 22  1  0
 15 45  1  0
 32 33  2  0
 45 46  1  0
 23  1  1  0
M  END

><pIC50 value against TTDR00538>
7.30102999566398

><pIC50 value against TTDS00269>
6.69897000433602

$$$$

  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 TTDR00538>
5.33724216831843

><pIC50 value against TTDS00269>
5.39794000867204

$$$$

  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 TTDR00538>
5.90308998699194

><pIC50 value against TTDS00269>
5.74714696902011

$$$$

  SciTegic01161211263D

 45 51  0  0  0  0            999 V2000
   -3.4764   -2.7541    0.0000 N   0  0
   -3.4776   -3.5815    0.0000 C   0  0
   -2.7628   -3.9944    0.0000 N   0  0
   -2.7646   -2.3414    0.0000 C   0  0
   -2.0492   -2.7505    0.0000 C   0  0
   -2.0443   -3.5815    0.0000 C   0  0
   -1.2524   -3.8337    0.0000 N   0  0
   -0.7679   -3.1585    0.0000 N   0  0
   -1.2603   -2.4891    0.0000 C   0  0
   -2.7670   -1.5164    0.0000 N   0  0
   -1.0122   -1.7075    0.0000 C   0  0
   -0.2048   -1.5323    0.0000 C   0  0
   -1.3199   -0.3160    0.0000 C   0  0
   -1.5665   -1.1011    0.0000 C   0  0
   -0.9952   -4.6146    0.0000 C   0  0  2  0  0  0
   -1.5457   -5.2303    0.0000 C   0  0
   -1.2892   -6.0106    0.0000 C   0  0
   -0.4818   -6.1817    0.0000 C   0  0  2  0  0  0
    0.0688   -5.5660    0.0000 C   0  0
   -0.1881   -4.7792    0.0000 C   0  0
   -0.2260   -6.9602    0.0000 N   0  0
   -0.7789   -7.5739    0.0000 C   0  0
   -0.5254   -8.3551    0.0000 C   0  0
    0.2814   -8.5293    0.0000 N   0  0
    0.8343   -7.9157    0.0000 C   0  0
    0.5804   -7.1279    0.0000 C   0  0
   -0.5103   -0.1362    0.0000 C   0  0
    0.0402   -0.7460    0.0000 C   0  0
    0.7903   -0.4109    0.0000 N   0  0
    0.7034    0.4061    0.0000 C   0  0
   -0.1005    0.5757    0.0000 N   0  0
    1.3157    0.9590    0.0000 C   0  0
    2.1007    0.7052    0.0000 C   0  0
    2.2695   -0.1002    0.0000 C   0  0
    3.0537   -0.3542    0.0000 C   0  0
    3.6669    0.1990    0.0000 C   0  0
    3.4908    1.0093    0.0000 C   0  0
    2.7069    1.2595    0.0000 C   0  0
    2.5301    2.0653    0.0000 O   0  0
    3.1396    2.6213    0.0000 C   0  0
    0.5350   -9.3143    0.0000 C   0  0
   -0.0181   -9.9265    0.0000 O   0  0
    1.3416   -9.4873    0.0000 O   0  0
   -0.8248   -9.7535    0.0000 C   0  0
   -1.3779  -10.3657    0.0000 C   0  0
 21 22  1  0
  4  1  1  0
  4 10  1  0
  5  6  1  0
 11 12  2  0
 12 28  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 18 21  1  1
 27 28  2  0
  2  3  1  0
 27 13  1  0
  3  6  2  0
 13 14  2  0
 14 11  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
  9 11  1  0
 30 32  1  0
 15 16  1  0
 32 33  1  0
  1  2  2  0
 33 34  2  0
  5  4  2  0
 34 35  1  0
  6  7  1  0
 35 36  2  0
  7  8  1  0
 36 37  1  0
  8  9  2  0
 37 38  2  0
 38 33  1  0
  9  5  1  0
 38 39  1  0
 15 20  1  0
 39 40  1  0
 16 17  1  0
 24 41  1  0
 17 18  1  0
 41 42  1  0
 18 19  1  0
 41 43  2  0
 19 20  1  0
 42 44  1  0
 15  7  1  6
 44 45  1  0
M  END

><pIC50 value against TTDR00538>
6.2839966563652

><pIC50 value against TTDS00269>
6.60730304674033

$$$$
