
  SciTegic01091216402D

 27 29  0  0  0  0            999 V2000
   14.7113   -1.1277    0.0000 C   0  0
   15.3734   -1.6182    0.0000 N   0  0
   16.0446   -1.1400    0.0000 N   0  0
   15.7972   -0.3539    0.0000 C   0  0
   14.9732   -0.3464    0.0000 N   0  0
   16.2023    0.3670    0.0000 N   0  0
   17.0280    0.3766    0.0000 C   0  0
   17.4459   -0.3335    0.0000 C   0  0
   18.2708   -0.3243    0.0000 C   0  0
   18.6762    0.3962    0.0000 C   0  0
   18.2506    1.1088    0.0000 C   0  0
   17.4270    1.0960    0.0000 C   0  0
   15.3643   -2.4412    0.0000 C   0  0
   14.6437   -2.8468    0.0000 N   0  0
   14.6357   -3.6718    0.0000 C   0  0
   15.3474   -4.0921    0.0000 N   0  0
   16.0688   -3.6815    0.0000 C   0  0
   16.0733   -2.8578    0.0000 C   0  0
   13.9235   -1.3756    0.0000 N   0  0
   17.0066    1.8027    0.0000 O   0  0
   16.1809    1.7892    0.0000 C   0  0
   16.7816   -4.0985    0.0000 N   0  0
   17.4990   -3.6897    0.0000 C   0  0
   18.2118   -4.1068    0.0000 C   0  0
   18.9292   -3.6980    0.0000 N   0  0
   19.6420   -4.1150    0.0000 C   0  0
   18.9340   -2.8722    0.0000 C   0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  8  9  1  0
  1 19  1  0
  4  5  1  0
  9 10  2  0
 20 21  1  0
 12 20  1  0
  5  1  2  0
 17 22  1  0
 10 11  1  0
 22 23  1  0
  1  2  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
 12  7  1  0
 25 26  1  0
  4  6  1  0
 25 27  1  0
M  END

><pIC50 value against TTDC00006>
5.67778070526608

><pIC50 value against TTDS00090>
9

$$$$

  SciTegic12011113442D

 37 41  0  0  0  0            999 V2000
    2.4949   -6.4653    0.0000 C   0  0
    2.4939   -7.2946    0.0000 C   0  0
    3.2107   -7.7120    0.0000 C   0  0
    3.9288   -7.2942    0.0000 C   0  0
    3.9264   -6.4624    0.0000 C   0  0
    3.2092   -6.0547    0.0000 C   0  0
    4.6420   -6.0477    0.0000 C   0  0
    5.3993   -6.3760    0.0000 C   0  0
    5.9484   -5.7582    0.0000 C   0  0
    5.5337   -5.0427    0.0000 N   0  0
    4.7250   -5.2204    0.0000 N   0  0
    6.7717   -5.8413    0.0000 N   0  0
    7.1130   -6.5962    0.0000 C   0  0
    6.6277   -7.2681    0.0000 O   0  0
    7.9372   -6.5944    0.0000 C   0  0
    8.3474   -7.3100    0.0000 C   0  0
    9.1708   -7.3086    0.0000 C   0  0
    9.5838   -6.5929    0.0000 C   0  0
    9.1640   -5.8772    0.0000 C   0  0
    8.3420   -5.8822    0.0000 C   0  0
    1.7818   -6.0522    0.0000 N   0  0
    1.0675   -6.4631    0.0000 S   0  0
    0.3544   -6.0500    0.0000 C   0  0
    1.4766   -7.1736    0.0000 O   0  0
    0.6525   -7.1736    0.0000 O   0  0
    0.3581   -5.2270    0.0000 C   0  0
   -0.3541   -4.8138    0.0000 C   0  0
   -1.0695   -5.2249    0.0000 C   0  0
   -1.0681   -6.0533    0.0000 C   0  0
   -0.3552   -6.4626    0.0000 C   0  0
   10.4088   -6.5900    0.0000 C   0  0
   10.8238   -7.3030    0.0000 N   0  0
   10.4105   -8.0143    0.0000 C   0  0
   10.8220   -8.7252    0.0000 C   0  0
   11.6473   -8.7265    0.0000 O   0  0
   12.0595   -8.0107    0.0000 C   0  0
   11.6463   -7.2936    0.0000 C   0  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 22 24  2  0
  5  6  2  0
 22 25  2  0
  9 12  1  0
 23 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
  1  2  2  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
 30 23  1  0
  5  7  1  0
 13 15  1  0
  7  8  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
 18 31  1  0
  4  5  1  0
 31 32  1  0
 32 33  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END

><pIC50 value against TTDC00006>
6.65757731917779

><pIC50 value against TTDS00090>
6.45593195564972

$$$$

  SciTegic01161211242D

 34 37  0  0  0  0            999 V2000
   -1.8593  -10.2672    0.0000 N   0  0
   -1.4527  -10.9877    0.0000 C   0  0
   -0.6272  -10.9948    0.0000 N   0  0
   -0.2074  -10.2821    0.0000 C   0  0
   -0.6191   -9.5608    0.0000 C   0  0
   -1.4432   -9.5573    0.0000 C   0  0
   -0.2033   -8.8483    0.0000 C   0  0
    0.6176  -10.2879    0.0000 C   0  0
    1.0463  -10.9900    0.0000 C   0  0
    1.8490  -10.7994    0.0000 N   0  0
    1.9158   -9.9770    0.0000 C   0  0
    1.1544   -9.6596    0.0000 C   0  0
    2.6203   -9.5477    0.0000 C   0  0
    2.6006   -8.7229    0.0000 O   0  0
    3.3443   -9.9430    0.0000 N   0  0
    4.0488   -9.5137    0.0000 C   0  0  1  0  0  0
    4.7729   -9.9091    0.0000 C   0  0
    4.0292   -8.6889    0.0000 C   0  0
    4.7336   -8.2595    0.0000 O   0  0
    4.7892  -10.7332    0.0000 C   0  0
    5.5124  -11.1285    0.0000 C   0  0
    6.2179  -10.6990    0.0000 C   0  0
    6.1955   -9.8701    0.0000 C   0  0
    5.4718   -9.4785    0.0000 C   0  0
   -1.8717  -11.6984    0.0000 N   0  0
   -2.6967  -11.6908    0.0000 C   0  0
   -3.0985  -10.9704    0.0000 C   0  0
   -3.9227  -10.9624    0.0000 C   0  0
   -4.3426  -11.6736    0.0000 C   0  0
   -3.9323  -12.3943    0.0000 C   0  0
   -3.1094  -12.3987    0.0000 C   0  0
    6.8985   -9.4382    0.0000 Cl  0  0
   -2.7004  -13.1151    0.0000 Cl  0  0
   -5.1676  -11.6671    0.0000 F   0  0
  4  8  1  0
 16 17  1  0
  8  9  2  0
 16 18  1  6
 18 19  1  0
  4  5  1  0
 17 20  2  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
  9 10  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 17  1  0
 11 12  2  0
  2 25  1  0
 12  8  1  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 11 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 31 26  1  0
 13 15  1  0
 23 32  1  0
  3  4  2  0
 31 33  1  0
 15 16  1  0
 29 34  1  0
M  END

><pIC50 value against TTDC00006>
6.26760624017703

><pIC50 value against TTDS00090>
5.85387196432176

$$$$

  SciTegic07111214002D

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

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDS00090>
7.11918640771921

$$$$

  SciTegic01091216402D

 23 25  0  0  0  0            999 V2000
   13.5017   -1.1653    0.0000 C   0  0
   14.1639   -1.6557    0.0000 N   0  0
   14.8350   -1.1776    0.0000 N   0  0
   14.5876   -0.3915    0.0000 C   0  0
   13.7637   -0.3839    0.0000 N   0  0
   14.9928    0.3295    0.0000 N   0  0
   15.8185    0.3391    0.0000 C   0  0
   16.2363   -0.3710    0.0000 C   0  0
   17.0613   -0.3618    0.0000 C   0  0
   17.4667    0.3586    0.0000 C   0  0
   17.0410    1.0713    0.0000 C   0  0
   16.2175    1.0585    0.0000 C   0  0
   17.4474    1.7924    0.0000 O   0  0
   17.0237    2.5012    0.0000 C   0  0
   18.2942    0.3674    0.0000 O   0  0
   18.6978    1.0878    0.0000 C   0  0
   14.1547   -2.4787    0.0000 C   0  0
   13.4341   -2.8843    0.0000 N   0  0
   13.4261   -3.7093    0.0000 C   0  0
   14.1379   -4.1296    0.0000 C   0  0
   14.8593   -3.7190    0.0000 C   0  0
   14.8637   -2.8953    0.0000 C   0  0
   12.7140   -1.4131    0.0000 N   0  0
  1  2  1  0
 11 12  2  0
 12  7  1  0
  4  6  1  0
 13 14  1  0
 11 13  1  0
  6  7  1  0
  2  3  1  0
 15 16  1  0
 10 15  1  0
  7  8  2  0
  3  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
  5  1  2  0
 21 22  2  0
 22 17  1  0
  2 17  1  0
 10 11  1  0
  1 23  1  0
M  END

><pIC50 value against TTDC00006>
6.98716277529483

><pIC50 value against TTDS00090>
8.55284196865778

$$$$

  CDK    9/16/09,9:46

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

><pIC50 value against TTDC00006>
5.49485002168009

><pIC50 value against TTDS00090>
5.30102999566398

$$$$

  SciTegic12011113442D

 39 43  0  0  0  0            999 V2000
    0.0552   -0.3810    0.0000 C   0  0
    0.0542   -1.2112    0.0000 C   0  0
    0.7718   -1.6289    0.0000 C   0  0
    1.4905   -1.2108    0.0000 C   0  0
    1.4882   -0.3781    0.0000 C   0  0
    0.7704    0.0301    0.0000 C   0  0
    2.2045    0.0371    0.0000 C   0  0
    2.9626   -0.2916    0.0000 C   0  0
    3.5124    0.3269    0.0000 C   0  0
    3.0973    1.0432    0.0000 N   0  0
    2.2876    0.8652    0.0000 N   0  0
   -0.6586    0.0326    0.0000 N   0  0
   -1.3737   -0.3788    0.0000 S   0  0
   -2.0876    0.0347    0.0000 C   0  0
   -0.9641   -1.0900    0.0000 O   0  0
   -1.7891   -1.0900    0.0000 O   0  0
   -2.0838    0.8587    0.0000 C   0  0
   -2.7969    1.2722    0.0000 C   0  0
   -3.5129    0.8607    0.0000 C   0  0
   -3.5116    0.0315    0.0000 C   0  0
   -2.7980   -0.3783    0.0000 C   0  0
    4.3370    0.3280    0.0000 N   0  0
    4.7505   -0.3859    0.0000 C   0  0
    4.3377   -1.0992    0.0000 N   0  0
    4.7505   -1.8126    0.0000 C   0  0
    5.5764   -1.8119    0.0000 N   0  0
    5.9877   -1.0918    0.0000 C   0  0
    5.5726   -0.3814    0.0000 C   0  0
    4.3387   -2.5275    0.0000 C   0  0
    6.8127   -1.0878    0.0000 N   0  0
    7.2217   -0.3713    0.0000 C   0  0
    8.0467   -0.3673    0.0000 C   0  0
    8.4627   -1.0797    0.0000 C   0  0
    9.2877   -1.0756    0.0000 N   0  0
    9.7001   -1.7878    0.0000 C   0  0
   10.5215   -1.7857    0.0000 C   0  0
   10.9343   -1.0711    0.0000 O   0  0
   10.5196   -0.3568    0.0000 C   0  0
    9.6919   -0.3573    0.0000 C   0  0
 18 19  2  0
  2  3  1  0
 19 20  1  0
  8  9  2  0
 20 21  2  0
 21 14  1  0
  9 10  1  0
  9 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  1 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 25 29  1  0
 13 14  1  0
 27 30  1  0
  5  7  1  0
 30 31  1  0
 13 15  2  0
 31 32  1  0
  7  8  1  0
 32 33  1  0
 13 16  2  0
 33 34  1  0
 34 35  1  0
  3  4  2  0
 14 17  2  0
 17 18  1  0
  4  5  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END

><pIC50 value against TTDC00006>
6.16749108729376

><pIC50 value against TTDS00090>
8

$$$$

  SciTegic12011113442D

 37 41  0  0  0  0            999 V2000
    7.7878  -12.1334    0.0000 C   0  0
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    4.1597  -11.2999    0.0000 N   0  0
    3.3510  -11.4776    0.0000 N   0  0
    5.3977  -12.0986    0.0000 N   0  0
    5.7390  -12.8535    0.0000 C   0  0
    5.2537  -13.5253    0.0000 O   0  0
    6.5632  -12.8517    0.0000 C   0  0
    6.9734  -13.5673    0.0000 C   0  0
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    0.4078  -12.3094    0.0000 N   0  0
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   -0.7215  -13.4308    0.0000 O   0  0
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 18 19  2  0
 19  1  1  0
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 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 17 18  1  0
 34 37  1  0
M  END

><pIC50 value against TTDC00006>
6.07058107428571

><pIC50 value against TTDS00090>
7.18708664335714

$$$$

  SciTegic01161211253D

 32 35  0  0  0  0            999 V2000
   15.6152   -2.5790    0.0000 N   0  0
   16.2840   -2.0968    0.0000 C   0  0
   16.0274   -1.3090    0.0000 C   0  0
   15.2029   -1.3090    0.0000 C   0  0
   14.9462   -2.0968    0.0000 C   0  0
   12.0120   -3.5894    0.0000 C   0  0
   12.0108   -4.4163    0.0000 C   0  0
   12.7253   -4.8290    0.0000 C   0  0
   12.7234   -3.1770    0.0000 C   0  0
   13.4384   -3.5858    0.0000 C   0  0
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   14.2297   -2.5047    0.0000 C   0  0
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   10.5835   -3.5907    0.0000 O   0  0
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    7.0177   -3.1757    0.0000 O   0  0
    7.0173   -2.3512    0.0000 C   0  0
   16.4285   -0.5881    0.0000 C   0  0
   14.7184   -0.6418    0.0000 C   0  0
   17.2529   -0.5749    0.0000 O   0  0
   16.0049    0.1193    0.0000 O   0  0
 14 16  2  0
  8 11  2  0
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  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
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 18 20  2  0
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 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
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 24 25  1  0
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 25 26  2  0
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 16  5  1  0
 11 12  1  0
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 27 28  1  0
 13 14  1  0
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  3 29  1  0
  2  3  2  0
  4 30  1  0
 13 15  2  0
 29 31  1  0
  7  8  1  0
 29 32  2  0
M  END

><pIC50 value against TTDC00006>
8.67985371388895

><pIC50 value against TTDS00090>
9.30102999566398

$$$$

  SciTegic01311317052D

 27 29  0  0  0  0            999 V2000
   -3.0848  -11.4461    0.0000 C   0  0
   -2.6782  -12.1580    0.0000 C   0  0
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   -1.4478  -11.4524    0.0000 C   0  0
   -1.8595  -10.7397    0.0000 C   0  0
   -2.6762  -10.7405    0.0000 C   0  0
   -0.6223  -11.4537    0.0000 N   0  0
   -0.2085  -10.7395    0.0000 C   0  0
    0.6178  -10.7436    0.0000 C   0  0
    1.0317  -10.0302    0.0000 C   0  0
    0.6200   -9.3137    0.0000 C   0  0
   -0.2097   -9.3150    0.0000 C   0  0
   -0.6197  -10.0290    0.0000 C   0  0
    1.0330   -8.5990    0.0000 N   0  0
    1.8584   -8.5992    0.0000 C   0  0
    2.3400   -9.2652    0.0000 S   0  0
    3.1252   -9.0103    0.0000 N   0  0
    3.1254   -8.1848    0.0000 C   0  0
    2.3404   -7.9296    0.0000 C   0  0
    2.0837   -7.1451    0.0000 C   0  0
    2.6347   -6.5305    0.0000 N   0  0
    1.2759   -6.9752    0.0000 N   0  0
    2.3779   -5.7459    0.0000 C   0  0
    2.9289   -5.1314    0.0000 C   0  0
    1.5702   -5.5761    0.0000 C   0  0
    3.7933   -7.6997    0.0000 O   0  0
    1.3133   -4.7916    0.0000 O   0  0
 13  8  1  0
  1  2  2  0
 11 14  1  0
  4  7  1  0
 14 15  1  0
 15 16  1  0
  3  4  2  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  2  0
 10 11  2  0
 21 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 18 26  1  0
 12 13  2  0
 25 27  1  0
M  END

><pIC50 value against TTDC00006>
6.57675412606319

><pIC50 value against TTDS00090>
6.34872198600186

$$$$

  Mrv0541 04051115152D          

 26 30  0  0  0  0            999 V2000
   -0.0881    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8282   -0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6738   -0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    0.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5950   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447    1.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167    0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    0.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915   -0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    0.7242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
 20  1  1  0  0  0  0
  1 22  1  0  0  0  0
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 21  3  2  0  0  0  0
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 23  4  1  0  0  0  0
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  5 22  1  0  0  0  0
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 21 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
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 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  0  0  0  0
 26 25  1  0  0  0  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDS00090>
8.69897000433602

$$$$

  SciTegic01161211252D

 22 25  0  0  0  0            999 V2000
   -4.1155   -0.4960    0.0000 C   0  0
   -4.1167   -1.3237    0.0000 C   0  0
   -3.4016   -1.7367    0.0000 C   0  0
   -3.4034   -0.0830    0.0000 C   0  0
   -2.6877   -0.4924    0.0000 C   0  0
   -2.6874   -1.3237    0.0000 C   0  0
   -1.8967   -1.5804    0.0000 N   0  0
   -1.4081   -0.9076    0.0000 C   0  0
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   -0.5828   -0.9073    0.0000 C   0  0
   -0.0992   -1.5751    0.0000 C   0  0
    0.6857   -1.3198    0.0000 N   0  0
   -0.3546   -2.3599    0.0000 O   0  0
   -0.0996   -0.2398    0.0000 C   0  0
    0.6851   -0.4945    0.0000 C   0  0
    1.2960    0.0572    0.0000 C   0  0
    1.1234    0.8638    0.0000 C   0  0
    0.3344    1.1157    0.0000 C   0  0
   -0.2731    0.5623    0.0000 C   0  0
   -1.6423    0.5497    0.0000 N   0  0
   -2.1947    1.1628    0.0000 O   0  0
    0.1585    1.9220    0.0000 F   0  0
 10 11  1  0
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 11 12  1  0
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 14 10  1  0
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 11 13  2  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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 20 21  1  0
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 18 22  1  0
M  END

><pIC50 value against TTDC00006>
5.89619627904404

><pIC50 value against TTDS00090>
7.82390874094432

$$$$

  SciTegic12201110432D

 28 32  0  0  0  0            999 V2000
   -3.0032   -0.6303    0.0000 O   0  0
   -2.1962   -0.8018    0.0000 C   0  0
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   -2.4933   -2.1995    0.0000 C   0  0
   -3.2779   -2.4545    0.0000 C   0  0
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   -2.6837    0.8509    0.0000 C   0  0
   -2.6837    1.6759    0.0000 N   0  0
   -1.8991    1.9308    0.0000 N   0  0
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   -0.1043    0.5959    0.0000 N   0  0
    0.6804    0.8509    0.0000 C   0  0
    1.3948    0.4384    0.0000 C   0  0
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    3.5382   -0.7991    0.0000 C   0  0
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    2.8238   -2.0366    0.0000 O   0  0
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    2.1093   -0.7991    0.0000 C   0  0
    2.1093    1.6759    0.0000 C   0  0
    1.3948    2.0884    0.0000 C   0  0
    0.6804    1.6759    0.0000 C   0  0
   -0.1043    1.9308    0.0000 N   0  0
  2  1  2  0
  2  3  1  0
  2  7  1  0
  4  3  1  0
  4  6  1  0
  4  5  1  0
  5  6  1  0
  8  7  1  0
 12  8  1  0
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 10 11  1  0
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 13 28  2  0
 13 14  1  0
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 23 22  1  0
 23 24  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
M  END

><pIC50 value against TTDC00006>
8.52287874528034

><pIC50 value against TTDS00090>
8

$$$$

  CDK    6/4/10,11:41

 31 36  0  0  0  0  0  0  0  0999 V2000
    8.5237   -3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4790   -1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0 
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 11 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 18 17  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 18  1  0  0  0  0 
 17 14  1  0  0  0  0 
 21 23  1  0  0  0  0 
 24 25  2  0  0  0  0 
 18 19  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 28  2  0  0  0  0 
 27 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 27 28  1  0  0  0  0 
 15 16  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  1  0  0  0  0 
 16 19  2  0  0  0  0 
 25  7  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
5.95860731484178

><pIC50 value against TTDS00090>
5.22914798835786

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDC00006>
8.09691001300806

><pIC50 value against TTDS00090>
7.35654732351381

$$$$

  SciTegic12011113442D

 38 42  0  0  0  0            999 V2000
   -0.4848   -4.3726    0.0000 C   0  0
   -0.4857   -5.2026    0.0000 C   0  0
    0.2317   -5.6204    0.0000 C   0  0
    0.9503   -5.2022    0.0000 C   0  0
    0.9481   -4.3697    0.0000 C   0  0
    0.2302   -3.9616    0.0000 C   0  0
    1.6641   -3.9547    0.0000 C   0  0
    2.4221   -4.2832    0.0000 C   0  0
    2.9718   -3.6649    0.0000 C   0  0
    2.5567   -2.9487    0.0000 N   0  0
    1.7473   -3.1266    0.0000 N   0  0
    3.7958   -3.7481    0.0000 N   0  0
    4.1373   -4.5037    0.0000 C   0  0
    3.6517   -5.1761    0.0000 O   0  0
    4.9623   -4.5018    0.0000 C   0  0
    5.3728   -5.2181    0.0000 C   0  0
    6.1970   -5.2166    0.0000 C   0  0
    6.6104   -4.5003    0.0000 C   0  0
    6.1902   -3.7840    0.0000 C   0  0
    5.3675   -3.7890    0.0000 C   0  0
   -1.1985   -3.9591    0.0000 N   0  0
   -1.9135   -4.3704    0.0000 S   0  0
   -2.6272   -3.9569    0.0000 C   0  0
   -1.5039   -5.0816    0.0000 O   0  0
   -2.3288   -5.0816    0.0000 O   0  0
   -2.6234   -3.1332    0.0000 C   0  0
   -3.3363   -2.7197    0.0000 C   0  0
   -4.0522   -3.1311    0.0000 C   0  0
   -4.0508   -3.9603    0.0000 C   0  0
   -3.3374   -4.3699    0.0000 C   0  0
    7.4352   -4.4974    0.0000 O   0  0
    7.8502   -5.2103    0.0000 C   0  0
    8.6749   -5.2074    0.0000 C   0  0
    9.0848   -4.4916    0.0000 N   0  0
    9.9020   -4.3986    0.0000 C   0  0
   10.0707   -3.5912    0.0000 C   0  0
    9.3548   -3.1812    0.0000 C   0  0
    8.7439   -3.7354    0.0000 C   0  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 22 24  2  0
  5  6  2  0
 22 25  2  0
  9 12  1  0
 23 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
  1  2  2  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
 30 23  1  0
  5  7  1  0
 18 31  1  0
 13 15  1  0
 31 32  1  0
  7  8  1  0
 32 33  1  0
 15 16  2  0
 33 34  1  0
 34 35  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 34  1  0
M  END

><pIC50 value against TTDC00006>
5.93181413825384

><pIC50 value against TTDS00090>
8.15490195998574

$$$$

  SciTegic12011113442D

 38 42  0  0  0  0            999 V2000
    1.5213   -0.3607    0.0000 C   0  0
    1.5204   -1.1901    0.0000 C   0  0
    2.2372   -1.6073    0.0000 C   0  0
    2.9552   -1.1897    0.0000 C   0  0
    2.9529   -0.3578    0.0000 C   0  0
    2.2357    0.0499    0.0000 C   0  0
    3.6684    0.0569    0.0000 C   0  0
    4.4257   -0.2714    0.0000 C   0  0
    4.9749    0.3464    0.0000 C   0  0
    4.5602    1.0619    0.0000 N   0  0
    3.7515    0.8842    0.0000 N   0  0
    5.7982    0.2632    0.0000 N   0  0
    6.1394   -0.4917    0.0000 C   0  0
    5.6542   -1.1635    0.0000 O   0  0
    6.9637   -0.4899    0.0000 C   0  0
    7.3738   -1.2055    0.0000 C   0  0
    8.1973   -1.2040    0.0000 C   0  0
    8.6103   -0.4884    0.0000 C   0  0
    8.1905    0.2273    0.0000 C   0  0
    7.3685    0.2224    0.0000 C   0  0
    0.8082    0.0524    0.0000 N   0  0
    0.0939   -0.3586    0.0000 S   0  0
   -0.6192    0.0546    0.0000 C   0  0
   -0.6154    0.8777    0.0000 C   0  0
   -1.3277    1.2907    0.0000 C   0  0
   -2.0430    0.8796    0.0000 C   0  0
   -2.0416    0.0513    0.0000 C   0  0
   -1.3288   -0.3580    0.0000 C   0  0
    0.5031   -1.0690    0.0000 O   0  0
   -0.3211   -1.0690    0.0000 O   0  0
    9.4344   -0.4854    0.0000 N   0  0
    9.8465   -1.2020    0.0000 C   0  0
   10.6670   -1.2011    0.0000 C   0  0
   11.0804   -0.4877    0.0000 N   0  0
   10.6671    0.2263    0.0000 C   0  0
    9.8404    0.2271    0.0000 C   0  0
   11.9045   -0.4880    0.0000 C   0  0
   -2.7567    1.2919    0.0000 Cl  0  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  9 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 22 29  2  0
 13 14  2  0
 22 30  2  0
  5  7  1  0
 18 31  1  0
 31 32  1  0
 13 15  1  0
  7  8  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 17 18  2  0
 26 38  1  0
M  END

><pIC50 value against TTDC00006>
5.30189945437661

><pIC50 value against TTDS00090>
6.92081875395237

$$$$

  SciTegic12111210002D

 33 37  0  0  0  0            999 V2000
    1.4833    1.2458    0.0000 N   0  0
    0.7667    0.8333    0.0000 C   0  0
    2.1958    0.8333    0.0000 C   0  0
    0.7667    0.0083    0.0000 N   0  0
    1.4833   -0.4042    0.0000 C   0  0
    2.1958   -1.6417    0.0000 C   0  0
    2.4083   -2.4375    0.0000 N   0  0
    2.9125    1.2458    0.0000 N   0  0
    2.8875   -1.1917    0.0000 C   0  0
    2.1958    0.0083    0.0000 C   0  0
   -3.5208    0.0083    0.0000 C   0  0
    3.2333   -2.4792    0.0000 N   0  0
   -4.2333   -0.4042    0.0000 C   0  0
    1.4833   -1.2292    0.0000 N   0  0
    3.5292   -1.7083    0.0000 C   0  0
   -4.6458   -1.1167    0.0000 C   0  0
   -5.0583   -0.4042    0.0000 C   0  0
   -2.8042   -0.4042    0.0000 N   0  0
    0.0542    1.2458    0.0000 S   0  0
    4.3417    2.0708    0.0000 N   0  0
   -3.5208    0.8333    0.0000 O   0  0
    2.9125    2.0708    0.0000 C   0  0
    3.6250    0.8333    0.0000 C   0  0
   -2.0917    0.0083    0.0000 C   0  0
    4.3417    1.2458    0.0000 C   0  0
    3.6250    2.4833    0.0000 C   0  0
   -0.6625    0.8333    0.0000 C   0  0
   -2.0917    0.8333    0.0000 C   0  0
   -1.3750   -0.4042    0.0000 C   0  0
   -0.6625    0.0083    0.0000 C   0  0
   -1.3750    1.2458    0.0000 C   0  0
    5.0542    2.4833    0.0000 C   0  0
    4.3250   -1.4958    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  2  0
  5  4  1  0
  6 14  1  0
  7  6  2  0
  8  3  1  0
  9  6  1  0
 10  3  1  0
 11 18  1  0
 12  7  1  0
 13 11  1  0
 14  5  1  0
 15  9  2  0
 16 13  1  0
 17 13  1  0
 18 24  1  0
 19  2  1  0
 20 26  1  0
 21 11  2  0
 22  8  1  0
 23  8  1  0
 24 28  2  0
 25 23  1  0
 26 22  1  0
 27 19  1  0
 28 31  1  0
 29 30  2  0
 30 27  1  0
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 32 20  1  0
 33 15  1  0
 10  5  2  0
 20 25  1  0
 29 24  1  0
 15 12  1  0
 16 17  1  0
M  END

><pIC50 value against TTDC00006>
9.22184874961636

><pIC50 value against TTDS00090>
7.52287874528034

$$$$

  CDK    12/20/10,14:45

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

><pIC50 value against TTDC00006>
5.65955588515988

><pIC50 value against TTDS00090>
6

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
    2.0140  -23.0461    0.0000 C   0  0
    2.0127  -23.8732    0.0000 C   0  0
    2.7253  -24.2859    0.0000 C   0  0
    3.4442  -23.8727    0.0000 C   0  0
    3.4411  -23.0420    0.0000 C   0  0
    2.7233  -22.6335    0.0000 C   0  0
    2.7243  -25.1056    0.0000 C   0  0
    2.7201  -26.7540    0.0000 C   0  0
    3.4373  -26.3386    0.0000 C   0  0
    3.4354  -25.5161    0.0000 C   0  0
    2.7195  -21.8089    0.0000 N   0  0
    3.4315  -21.3934    0.0000 C   0  0
    3.4277  -20.5688    0.0000 O   0  0
    4.1476  -21.8022    0.0000 N   0  0
    4.8598  -21.3867    0.0000 C   0  0
    5.5765  -21.7987    0.0000 C   0  0
    6.2881  -21.3838    0.0000 C   0  0
    6.2847  -20.5584    0.0000 C   0  0
    5.5637  -20.1496    0.0000 C   0  0
    4.8549  -20.5668    0.0000 C   0  0
    2.0062  -26.3398    0.0000 C   0  0
    2.0117  -25.5129    0.0000 C   0  0
    1.2269  -25.2521    0.0000 C   0  0
    0.7365  -25.9179    0.0000 N   0  0
    1.2180  -26.5900    0.0000 N   0  0
    0.9775  -24.4663    0.0000 N   0  0
    5.5790  -22.6233    0.0000 F   0  0
    5.5569  -19.3251    0.0000 C   0  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
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 21 22  1  0
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 25 21  1  0
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 11 12  1  0
 16 27  1  0
  6  1  1  0
 19 28  1  0
M  END

><pIC50 value against TTDC00006>
6.11918640771921

><pIC50 value against TTDS00090>
8.30102999566398

$$$$

  CDK    9/16/09,10:6

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

><pIC50 value against TTDC00006>
7.85387196432176

><pIC50 value against TTDS00090>
8.52287874528034

$$$$

  SciTegic12011113442D

 38 42  0  0  0  0            999 V2000
    0.6873   -9.6941    0.0000 C   0  0
    0.6864  -10.5235    0.0000 C   0  0
    1.4031  -10.9407    0.0000 C   0  0
    2.1211  -10.5231    0.0000 C   0  0
    2.1189   -9.6913    0.0000 C   0  0
    1.4017   -9.2835    0.0000 C   0  0
    2.8343   -9.2765    0.0000 C   0  0
    3.5917   -9.6048    0.0000 C   0  0
    4.1409   -8.9870    0.0000 C   0  0
    3.7261   -8.2715    0.0000 N   0  0
    2.9174   -8.4492    0.0000 N   0  0
    4.9641   -9.0702    0.0000 N   0  0
    5.3053   -9.8251    0.0000 C   0  0
    4.8202  -10.4969    0.0000 O   0  0
    6.1296   -9.8233    0.0000 C   0  0
    6.5397  -10.5389    0.0000 C   0  0
    7.3632  -10.5375    0.0000 C   0  0
    7.7763   -9.8218    0.0000 C   0  0
    7.3565   -9.1061    0.0000 C   0  0
    6.5344   -9.1110    0.0000 C   0  0
   -0.0258   -9.2810    0.0000 N   0  0
   -0.7402   -9.6920    0.0000 S   0  0
   -1.4532   -9.2788    0.0000 C   0  0
   -1.4495   -8.4558    0.0000 C   0  0
   -2.1618   -8.0427    0.0000 C   0  0
   -2.8771   -8.4538    0.0000 C   0  0
   -2.8756   -9.2821    0.0000 C   0  0
   -2.1628   -9.6914    0.0000 C   0  0
   -0.3310  -10.4024    0.0000 O   0  0
   -1.1551  -10.4024    0.0000 O   0  0
    8.6003   -9.8188    0.0000 N   0  0
    9.0124  -10.5354    0.0000 C   0  0
    9.8330  -10.5345    0.0000 C   0  0
   10.2463   -9.8211    0.0000 N   0  0
    9.8330   -9.1071    0.0000 C   0  0
    9.0063   -9.1063    0.0000 C   0  0
   11.0705   -9.8214    0.0000 C   0  0
   -2.1601   -7.2186    0.0000 Cl  0  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  9 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 22 29  2  0
 13 14  2  0
 22 30  2  0
  5  7  1  0
 18 31  1  0
 31 32  1  0
 13 15  1  0
  7  8  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 17 18  2  0
 25 38  1  0
M  END

><pIC50 value against TTDC00006>
5.76700388960785

><pIC50 value against TTDS00090>
8.09691001300806

$$$$

  SciTegic12011113442D

 36 40  0  0  0  0            999 V2000
   -0.5903    0.1986    0.0000 C   0  0
   -0.5912   -0.6307    0.0000 C   0  0
    0.1256   -1.0481    0.0000 C   0  0
    0.8436   -0.6303    0.0000 C   0  0
    0.8413    0.2015    0.0000 C   0  0
    0.1242    0.6093    0.0000 C   0  0
    1.5569    0.6162    0.0000 C   0  0
    2.3142    0.2880    0.0000 C   0  0
    2.8635    0.9057    0.0000 C   0  0
    2.4487    1.6213    0.0000 N   0  0
    1.6399    1.4436    0.0000 N   0  0
    3.6867    0.8226    0.0000 N   0  0
    4.0280    0.0677    0.0000 C   0  0
    3.5427   -0.6042    0.0000 O   0  0
    4.8522    0.0695    0.0000 C   0  0
    5.2624   -0.6461    0.0000 C   0  0
    6.0860   -0.6447    0.0000 C   0  0
    6.4989    0.0710    0.0000 C   0  0
    6.0792    0.7867    0.0000 C   0  0
    5.2570    0.7817    0.0000 C   0  0
   -1.3034    0.6117    0.0000 N   0  0
   -2.0178    0.2008    0.0000 S   0  0
   -2.7309    0.6140    0.0000 C   0  0
   -1.6086   -0.5097    0.0000 O   0  0
   -2.4327   -0.5097    0.0000 O   0  0
    7.3231    0.0740    0.0000 N   0  0
    7.7352   -0.6426    0.0000 C   0  0
    8.5557   -0.6418    0.0000 C   0  0
    8.9692    0.0716    0.0000 O   0  0
    8.5558    0.7857    0.0000 C   0  0
    7.7290    0.7864    0.0000 C   0  0
   -2.7271    1.4370    0.0000 C   0  0
   -3.4394    1.8502    0.0000 C   0  0
   -4.1548    1.4391    0.0000 C   0  0
   -4.1534    0.6106    0.0000 C   0  0
   -3.4406    0.2013    0.0000 C   0  0
 17 18  2  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 22 24  2  0
  5  6  2  0
 22 25  2  0
  9 12  1  0
 18 26  1  0
 26 27  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 15  1  0
 23 32  2  0
  7  8  1  0
 32 33  1  0
 15 16  2  0
 33 34  2  0
  3  4  2  0
 34 35  1  0
 16 17  1  0
 35 36  2  0
 36 23  1  0
M  END

><pIC50 value against TTDC00006>
6.4089353929735

><pIC50 value against TTDS00090>
7.53760200210104

$$$$

  SciTegic02211115552D

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

><pIC50 value against TTDC00006>
6.72124639904717

><pIC50 value against TTDS00090>
7.22184874961636

$$$$

  SciTegic12011113442D

 36 40  0  0  0  0            999 V2000
    0.3531   -0.3608    0.0000 C   0  0
    0.3522   -1.1905    0.0000 C   0  0
    1.0693   -1.6079    0.0000 C   0  0
    1.7875   -1.1901    0.0000 C   0  0
    1.7852   -0.3580    0.0000 C   0  0
    1.0678    0.0499    0.0000 C   0  0
    2.5010    0.0569    0.0000 C   0  0
    3.2587   -0.2715    0.0000 C   0  0
    3.8081    0.3465    0.0000 C   0  0
    3.3932    1.0624    0.0000 N   0  0
    2.5841    0.8845    0.0000 N   0  0
   -0.3602    0.0524    0.0000 N   0  0
   -1.0748   -0.3587    0.0000 S   0  0
   -1.7882    0.0546    0.0000 C   0  0
   -0.6655   -1.0694    0.0000 O   0  0
   -1.4899   -1.0694    0.0000 O   0  0
   -1.7844    0.8780    0.0000 C   0  0
   -2.4970    1.2912    0.0000 C   0  0
   -3.2126    0.8800    0.0000 C   0  0
   -3.2112    0.0513    0.0000 C   0  0
   -2.4981   -0.3581    0.0000 C   0  0
    4.6321    0.3477    0.0000 N   0  0
    5.0453   -0.3658    0.0000 C   0  0
    4.6328   -1.0786    0.0000 N   0  0
    5.0453   -1.7915    0.0000 C   0  0
    5.8706   -1.7908    0.0000 N   0  0
    6.2817   -1.0713    0.0000 C   0  0
    5.8668   -0.3612    0.0000 C   0  0
    4.6338   -2.5059    0.0000 C   0  0
    7.1061   -1.0672    0.0000 N   0  0
    7.5190   -1.7802    0.0000 C   0  0
    8.3398   -1.7782    0.0000 C   0  0
    8.7524   -1.0640    0.0000 C   0  0
    8.3379   -0.3502    0.0000 C   0  0
    7.5108   -0.3506    0.0000 C   0  0
    9.5768   -1.0631    0.0000 O   0  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
  2  3  1  0
 19 20  1  0
  8  9  2  0
 20 21  2  0
 21 14  1  0
  9 10  1  0
  9 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  1 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 25 29  1  0
 13 14  1  0
 27 30  1  0
 30 31  1  0
  5  7  1  0
 13 15  2  0
  7  8  1  0
 13 16  2  0
  3  4  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 14 17  2  0
 33 36  1  0
M  END

><pIC50 value against TTDC00006>
6.26760624017703

><pIC50 value against TTDS00090>
8

$$$$

  SciTegic01091216402D

 20 22  0  0  0  0            999 V2000
    3.8534  -11.2720    0.0000 C   0  0
    4.5158  -11.7628    0.0000 N   0  0
    5.1874  -11.2845    0.0000 N   0  0
    4.9398  -10.4979    0.0000 C   0  0
    4.1154  -10.4903    0.0000 N   0  0
    5.3452   -9.7766    0.0000 N   0  0
    6.1713   -9.7670    0.0000 C   0  0
    6.5894  -10.4775    0.0000 C   0  0
    7.4148  -10.4682    0.0000 C   0  0
    7.8204   -9.7474    0.0000 C   0  0
    7.3946   -9.0344    0.0000 C   0  0
    6.5706   -9.0471    0.0000 C   0  0
    4.5067  -12.5863    0.0000 C   0  0
    3.7858  -12.9921    0.0000 N   0  0
    3.7777  -13.8175    0.0000 C   0  0
    4.4899  -14.2380    0.0000 C   0  0
    5.2116  -13.8272    0.0000 C   0  0
    5.2161  -13.0031    0.0000 C   0  0
    3.0652  -11.5200    0.0000 N   0  0
    6.1459   -8.3385    0.0000 Cl  0  0
  9 10  2  0
  5  1  2  0
 10 11  1  0
  1  2  1  0
 11 12  2  0
 12  7  1  0
  4  6  1  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  8  9  1  0
  1 19  1  0
  4  5  1  0
 12 20  1  0
M  END

><pIC50 value against TTDC00006>
5.69897000433602

><pIC50 value against TTDS00090>
7.74472749489669

$$$$

  CDK    9/16/09,10:6

 35 39  0  0  0  0  0  0  0  0999 V2000
   -4.2154   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065   -0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -0.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399    2.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922    1.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536    1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    2.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784    1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    3.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    1.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    2.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   -3.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -5.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   -4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090   -6.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
 17 13  1  0  0  0  0 
 16 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 19 21  1  1  0  0  0 
 10 14  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 13 11  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 10  2  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  6  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 34  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
  3 29  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 35  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
8.60205999132796

><pIC50 value against TTDS00090>
6.17457388223218

$$$$

  CDK    9/16/09,9:46

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

><pIC50 value against TTDC00006>
5.49485002168009

><pIC50 value against TTDS00090>
5.65757731917779

$$$$

  Mrv0541 04051115152D          

 29 31  0  0  0  0            999 V2000
   -0.7359    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -3.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7039   -0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1657   -0.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    0.9299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    0.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3146   -3.7988    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    1.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    2.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  2  3  2  0  0  0  0
  6  2  1  0  0  0  0
 14  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
 14  7  2  0  0  0  0
  8  9  1  0  0  0  0
 12  8  2  0  0  0  0
  9 18  1  0  0  0  0
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 16 10  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

><pIC50 value against TTDC00006>
5.73589084369419

><pIC50 value against TTDS00090>
8.52287874528034

$$$$

  SciTegic12011113442D

 38 42  0  0  0  0            999 V2000
    1.5347   -6.4776    0.0000 C   0  0
    1.5337   -7.3070    0.0000 C   0  0
    2.2506   -7.7243    0.0000 C   0  0
    2.9687   -7.3066    0.0000 C   0  0
    2.9664   -6.4748    0.0000 C   0  0
    2.2492   -6.0670    0.0000 C   0  0
    3.6820   -6.0600    0.0000 C   0  0
    4.4393   -6.3883    0.0000 C   0  0
    4.9886   -5.7704    0.0000 C   0  0
    4.5738   -5.0548    0.0000 N   0  0
    3.7650   -5.2326    0.0000 N   0  0
    5.8118   -5.8536    0.0000 N   0  0
    6.1532   -6.6086    0.0000 C   0  0
    5.6679   -7.2804    0.0000 O   0  0
    6.9774   -6.6068    0.0000 C   0  0
    7.3877   -7.3225    0.0000 C   0  0
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   -0.6060   -6.0623    0.0000 C   0  0
   -0.6022   -5.2391    0.0000 C   0  0
   -1.3146   -4.8261    0.0000 C   0  0
   -2.0299   -5.2372    0.0000 C   0  0
   -2.0286   -6.0656    0.0000 C   0  0
   -1.3157   -6.4749    0.0000 C   0  0
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   11.0946   -6.6046    0.0000 N   0  0
   10.6812   -5.8906    0.0000 C   0  0
    9.8544   -5.8898    0.0000 C   0  0
   11.9188   -6.6049    0.0000 C   0  0
   -1.3129   -4.0019    0.0000 C   0  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
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 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 22 29  2  0
 13 14  2  0
 22 30  2  0
  5  7  1  0
 18 31  1  0
 31 32  1  0
 13 15  1  0
  7  8  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 17 18  2  0
 25 38  1  0
M  END

><pIC50 value against TTDC00006>
6.36653154442041

><pIC50 value against TTDS00090>
8.15490195998574

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    2.0292   -6.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7625   -5.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5917   -5.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.8500   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.3417   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
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    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
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    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
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    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 TTDC00006>
9.22184874961636

><pIC50 value against TTDS00090>
9.74472749489669

$$$$

  SciTegic12011113442D

 37 41  0  0  0  0            999 V2000
    1.4982    0.4104    0.0000 C   0  0
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    3.6453    0.8280    0.0000 C   0  0
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    4.9517    1.1175    0.0000 C   0  0
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    3.7283    1.6553    0.0000 N   0  0
    5.7750    1.0345    0.0000 N   0  0
    6.1163    0.2795    0.0000 C   0  0
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    6.9405    0.2814    0.0000 C   0  0
    7.3507   -0.4343    0.0000 C   0  0
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    8.1673    0.9985    0.0000 C   0  0
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   -0.6423    0.8257    0.0000 C   0  0
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   -2.0662    1.6509    0.0000 C   0  0
   -2.0648    0.8225    0.0000 C   0  0
   -1.3520    0.4131    0.0000 C   0  0
    0.4799   -0.2979    0.0000 O   0  0
   -0.3442   -0.2979    0.0000 O   0  0
    9.4113    0.2857    0.0000 N   0  0
    9.8233   -0.4308    0.0000 C   0  0
   10.6438   -0.4299    0.0000 C   0  0
   11.0573    0.2834    0.0000 N   0  0
   10.6439    0.9975    0.0000 C   0  0
    9.8172    0.9982    0.0000 C   0  0
   11.8814    0.2832    0.0000 C   0  0
 17 18  2  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  9 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 22 29  2  0
 13 14  2  0
 22 30  2  0
  5  7  1  0
 18 31  1  0
 31 32  1  0
 13 15  1  0
  7  8  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
M  END

><pIC50 value against TTDC00006>
6.46852108295774

><pIC50 value against TTDS00090>
7.88605664769316

$$$$

  SciTegic12011113442D

 38 42  0  0  0  0            999 V2000
    0.3003   -5.8312    0.0000 C   0  0
    0.2995   -6.6614    0.0000 C   0  0
    1.0169   -7.0791    0.0000 C   0  0
    1.7357   -6.6610    0.0000 C   0  0
    1.7335   -5.8283    0.0000 C   0  0
    1.0155   -5.4202    0.0000 C   0  0
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    3.7576   -5.1233    0.0000 C   0  0
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   -1.8424   -5.4155    0.0000 C   0  0
   -0.7190   -6.5402    0.0000 O   0  0
   -1.5440   -6.5402    0.0000 O   0  0
   -1.8387   -4.5915    0.0000 C   0  0
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    4.5829   -6.5494    0.0000 N   0  0
    4.9956   -7.2628    0.0000 C   0  0
    5.8215   -7.2621    0.0000 N   0  0
    6.2328   -6.5421    0.0000 C   0  0
    5.8177   -5.8316    0.0000 C   0  0
    4.5838   -7.9776    0.0000 C   0  0
    7.0578   -6.5380    0.0000 N   0  0
    7.4710   -7.2515    0.0000 C   0  0
    8.2924   -7.2495    0.0000 C   0  0
    8.7053   -6.5348    0.0000 N   0  0
    8.2905   -5.8205    0.0000 C   0  0
    7.4628   -5.8209    0.0000 C   0  0
    9.5302   -6.5339    0.0000 C   0  0
    9.9435   -7.2479    0.0000 C   0  0
   10.7685   -7.2469    0.0000 O   0  0
  4  5  1  0
 18 19  2  0
  2  3  1  0
 19 20  1  0
  8  9  2  0
 20 21  2  0
 21 14  1  0
  9 10  1  0
  9 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  1 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 25 29  1  0
 13 14  1  0
 27 30  1  0
 30 31  1  0
  5  7  1  0
 13 15  2  0
  7  8  1  0
 13 16  2  0
  3  4  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 14 17  2  0
 33 36  1  0
 36 37  1  0
 17 18  1  0
 37 38  1  0
M  END

><pIC50 value against TTDC00006>
6.76955107862173

><pIC50 value against TTDS00090>
7.30102999566398

$$$$

  SciTegic12011113442D

 36 40  0  0  0  0            999 V2000
    1.4324   -5.6119    0.0000 C   0  0
    1.4316   -6.4415    0.0000 C   0  0
    2.1485   -6.8590    0.0000 C   0  0
    2.8668   -6.4411    0.0000 C   0  0
    2.8646   -5.6090    0.0000 C   0  0
    2.1471   -5.2011    0.0000 C   0  0
    3.5803   -5.1942    0.0000 C   0  0
    4.3378   -5.5225    0.0000 C   0  0
    4.8872   -4.9046    0.0000 C   0  0
    4.4724   -4.1888    0.0000 N   0  0
    3.6634   -4.3665    0.0000 N   0  0
    0.7191   -5.1986    0.0000 N   0  0
    0.0045   -5.6097    0.0000 S   0  0
   -0.7088   -5.1964    0.0000 C   0  0
    0.4138   -6.3205    0.0000 O   0  0
   -0.4106   -6.3205    0.0000 O   0  0
   -0.7051   -4.3731    0.0000 C   0  0
   -1.4176   -3.9598    0.0000 C   0  0
   -2.1331   -4.3711    0.0000 C   0  0
   -2.1317   -5.1998    0.0000 C   0  0
   -1.4186   -5.6092    0.0000 C   0  0
    5.7112   -4.9034    0.0000 N   0  0
    6.1244   -5.6168    0.0000 C   0  0
    5.7120   -6.3296    0.0000 N   0  0
    6.1244   -7.0424    0.0000 C   0  0
    6.9497   -7.0418    0.0000 N   0  0
    7.3608   -6.3222    0.0000 C   0  0
    6.9459   -5.6123    0.0000 C   0  0
    5.7129   -7.7568    0.0000 C   0  0
    8.1852   -6.3182    0.0000 N   0  0
    8.5980   -7.0312    0.0000 C   0  0
    9.4189   -7.0291    0.0000 C   0  0
    9.8314   -6.3150    0.0000 N   0  0
    9.4170   -5.6012    0.0000 C   0  0
    8.5899   -5.6017    0.0000 C   0  0
   10.6558   -6.3140    0.0000 C   0  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
  2  3  1  0
 19 20  1  0
  8  9  2  0
 20 21  2  0
 21 14  1  0
  9 10  1  0
  9 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  1 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 25 29  1  0
 13 14  1  0
 27 30  1  0
 30 31  1  0
  5  7  1  0
 13 15  2  0
  7  8  1  0
 13 16  2  0
  3  4  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 14 17  2  0
 33 36  1  0
M  END

><pIC50 value against TTDC00006>
6.53760200210104

><pIC50 value against TTDS00090>
8.22184874961636

$$$$

  SciTegic06011109532D

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

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDS00090>
9

$$$$

          11280715552D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    1.1917   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -2.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -2.2250    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6417   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6417    0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5167   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750    0.8083    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2292   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7083    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -1.4042    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  6  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10 13  1  0     0  0
 11  8  1  0     0  0
 12  6  1  0     0  0
 13 19  1  0     0  0
 14  7  1  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18 17  1  0     0  0
 19 16  2  0     0  0
 20 21  1  0     0  0
 21 14  1  0     0  0
 22 15  1  0     0  0
 23 15  2  0     0  0
 24 14  1  0     0  0
 25 22  2  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
  4  5  1  0     0  0
 18 13  2  0     0  0
 25 27  1  0     0  0
M  END

><pIC50 value against TTDC00006>
6.58502665202918

><pIC50 value against TTDS00090>
6.09963287134353

$$$$

  CDK    6/4/10,11:42

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.1996    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    0.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    2.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    3.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -0.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -0.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189    3.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    3.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  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 
M  END

><pIC50 value against TTDC00006>
5.26760624017703

><pIC50 value against TTDS00090>
6.56863623584101

$$$$

  SciTegic12011114592D

 35 39  0  0  0  0            999 V2000
   16.2620   -4.6310    0.0000 N   0  0
   10.1936   -8.2123    0.0000 O   0  0
    9.7856   -7.5005    0.0000 S   0  0
    9.3733   -8.2097    0.0000 O   0  0
   10.5098   -7.0850    0.0000 N   0  0
   11.2278   -7.5011    0.0000 C   0  0
   11.2278   -8.3374    0.0000 C   0  0
   11.9348   -8.7465    0.0000 C   0  0
   12.6451   -8.3379    0.0000 C   0  0
   12.6451   -7.5211    0.0000 C   0  0
   11.9352   -7.1127    0.0000 C   0  0
   13.3041   -7.0121    0.0000 C   0  0
   14.1115   -7.1992    0.0000 C   0  0
   14.4659   -7.9495    0.0000 C   0  0
   15.2899   -8.0147    0.0000 N   0  0
   15.7596   -7.3379    0.0000 C   0  0
   15.4052   -6.5876    0.0000 C   0  0
   15.8791   -5.9009    0.0000 C   0  0
   15.6040   -5.1317    0.0000 C   0  0
   16.9413   -5.0989    0.0000 N   0  0
   17.7204   -4.8280    0.0000 C   0  0
   16.7030   -5.9009    0.0000 C   0  0
   14.5812   -6.5224    0.0000 C   0  0
   14.0988   -8.6917    0.0000 C   0  0
   13.2914   -8.8689    0.0000 C   0  0
   13.1269   -6.2048    0.0000 O   0  0
    9.0723   -7.0922    0.0000 N   0  0
    8.3589   -7.5050    0.0000 C   0  0
    9.0715   -6.2681    0.0000 C   0  0
    7.6449   -7.0936    0.0000 C   0  0  2  0  0  0
    7.6490   -6.2696    0.0000 C   0  0
    6.9390   -5.8583    0.0000 O   0  0
    6.2232   -6.2676    0.0000 C   0  0
    6.2220   -7.0927    0.0000 C   0  0
    6.9366   -7.5086    0.0000 O   0  0
 10 11  1  0
  6 11  2  0
 10 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  1  0
 18 19  1  0
 19  1  2  0
  1 20  1  0
 20 21  1  0
 20 22  1  0
 18 22  2  0
 17 23  2  0
 13 23  1  0
 14 24  1  0
 24 25  2  0
  9 25  1  0
 12 26  2  0
  3  2  2  0
  3 27  1  0
  4  3  2  0
 27 28  1  0
 27 29  1  0
  3  5  1  0
 30 28  1  1
 30 31  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDC00006>
6.53760200210104

><pIC50 value against TTDS00090>
7.65757731917779

$$$$

  CDK    9/16/09,10:8

 26 29  0  0  0  0  0  0  0  0999 V2000
    8.8542   -3.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8542   -4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5662   -4.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5662   -3.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2782   -3.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2782   -4.2594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0638   -4.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5494   -3.8464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0638   -3.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4586   -5.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0254   -5.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4192   -6.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2448   -6.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6751   -5.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2789   -5.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4999   -5.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3171   -6.0544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5399   -5.1686    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4657   -6.8169    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1403   -4.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252   -4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4217   -3.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7107   -3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944   -3.4308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936   -4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092   -4.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  4  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  3  6  1  0  0  0  0 
 14 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 16 19  1  0  0  0  0 
  9  5  2  0  0  0  0 
  2 20  1  0  0  0  0 
  5  4  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 21 26  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
6.09691001300806

><pIC50 value against TTDS00090>
5.85387196432176

$$$$

  SciTegic12111210002D

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

><pIC50 value against TTDC00006>
5.42021640338319

><pIC50 value against TTDS00090>
8.49485002168009

$$$$

  SciTegic12011113442D

 34 37  0  0  0  0            999 V2000
   -0.1964   -3.7466    0.0000 C   0  0
   -0.1973   -4.5759    0.0000 C   0  0
    0.5194   -4.9932    0.0000 C   0  0
    1.2374   -4.5755    0.0000 C   0  0
    1.2352   -3.7437    0.0000 C   0  0
    0.5180   -3.3360    0.0000 C   0  0
    1.9506   -3.3290    0.0000 C   0  0
    2.7080   -3.6573    0.0000 C   0  0
    3.2572   -3.0394    0.0000 C   0  0
    2.8424   -2.3239    0.0000 N   0  0
    2.0337   -2.5017    0.0000 N   0  0
    4.0804   -3.1226    0.0000 N   0  0
    4.4217   -3.8775    0.0000 C   0  0
    3.9365   -4.5493    0.0000 O   0  0
    5.2459   -3.8757    0.0000 C   0  0
    5.6560   -4.5913    0.0000 C   0  0
    6.4795   -4.5899    0.0000 C   0  0
    6.8926   -3.8742    0.0000 C   0  0
    6.4728   -3.1585    0.0000 C   0  0
    5.6507   -3.1634    0.0000 C   0  0
   -0.9095   -3.3334    0.0000 N   0  0
   -1.6239   -3.7444    0.0000 S   0  0
   -2.3369   -3.3313    0.0000 C   0  0
   -1.2147   -4.4549    0.0000 O   0  0
   -2.0388   -4.4549    0.0000 O   0  0
    7.7166   -3.8713    0.0000 N   0  0
    8.1287   -4.5878    0.0000 C   0  0
    8.9493   -4.5870    0.0000 C   0  0
    9.3626   -3.8736    0.0000 N   0  0
    8.9494   -3.1595    0.0000 C   0  0
    8.1226   -3.1587    0.0000 C   0  0
   10.1868   -3.8738    0.0000 C   0  0
   -3.0513   -3.7423    0.0000 C   0  0
   -3.7643   -3.3291    0.0000 C   0  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 22 24  2  0
  5  6  2  0
 22 25  2  0
  9 12  1  0
 18 26  1  0
 26 27  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 15  1  0
 29 32  1  0
  7  8  1  0
 23 33  1  0
 15 16  2  0
 33 34  1  0
M  END

><pIC50 value against TTDC00006>
5.7851561519523

><pIC50 value against TTDS00090>
7

$$$$

  SciTegic07111214002D

 31 33  0  0  0  0            999 V2000
   -0.7514    1.2000    0.0000 C   0  0
   -0.7526    0.3727    0.0000 N   0  0
   -0.0378   -0.0402    0.0000 C   0  0
   -0.0396    1.6128    0.0000 C   0  0
    0.6758    1.2037    0.0000 N   0  0
    0.6761    0.3726    0.0000 C   0  0
    1.4665    0.1160    0.0000 N   0  0
    1.9549    0.7885    0.0000 C   0  0
    1.4660    1.4604    0.0000 C   0  0
   -1.4660    1.6124    0.0000 C   0  0
   -0.0376   -0.8652    0.0000 N   0  0
   -0.7067   -1.3470    0.0000 C   0  0
    1.9474    2.1292    0.0000 C   0  0
    2.7678    2.1287    0.0000 C   0  0
    3.0193    2.9144    0.0000 N   0  0
    2.3497    3.3965    0.0000 N   0  0
    1.6845    2.9086    0.0000 C   0  0
   -1.4941   -1.0890    0.0000 C   0  0
   -1.9817   -1.7545    0.0000 C   0  0
   -1.4995   -2.4239    0.0000 N   0  0
   -0.7138   -2.1722    0.0000 S   0  0
   -2.8067   -1.7512    0.0000 C   0  0
   -3.2220   -2.4640    0.0000 N   0  0
   -4.0470   -2.4607    0.0000 C   0  0
   -4.4624   -3.1735    0.0000 C   0  0
   -4.0542   -1.6333    0.0000 C   0  0
   -4.7667   -2.0458    0.0000 C   0  0
   -2.8124   -3.1802    0.0000 C   0  0
   -3.2278   -3.8930    0.0000 C   0  0
   -5.2874   -3.1702    0.0000 O   0  0
    2.5375   -1.2500    0.0000 Cl  0  0
  1  2  1  0
  5  4  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
 19 22  1  0
  5  6  1  0
 22 23  1  0
  3 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 24 26  1  0
  2  3  2  0
 24 27  1  0
  9 13  1  0
 23 28  1  0
 13 14  1  0
 28 29  1  0
  3  6  1  0
 25 30  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDS00090>
8.30102999566398

$$$$

  SciTegic01091216402D

 29 32  0  0  0  0            999 V2000
    4.7479   -1.4696    0.0000 C   0  0
    5.4100   -1.9602    0.0000 N   0  0
    6.0812   -1.4820    0.0000 N   0  0
    5.8339   -0.6959    0.0000 C   0  0
    5.0098   -0.6883    0.0000 N   0  0
    6.2390    0.0250    0.0000 N   0  0
    7.0647    0.0346    0.0000 C   0  0
    7.4826   -0.6755    0.0000 C   0  0
    8.3075   -0.6662    0.0000 C   0  0
    8.7128    0.0541    0.0000 C   0  0
    8.2872    0.7668    0.0000 C   0  0
    7.4637    0.7541    0.0000 C   0  0
    5.4009   -2.7832    0.0000 C   0  0
    4.6803   -3.1888    0.0000 N   0  0
    4.6723   -4.0137    0.0000 C   0  0
    5.3841   -4.4340    0.0000 C   0  0
    6.1054   -4.0234    0.0000 C   0  0
    6.1099   -3.1998    0.0000 C   0  0
    3.9602   -1.7175    0.0000 N   0  0
    5.3785   -5.2624    0.0000 C   0  0
    5.3719   -6.0880    0.0000 N   0  0
    7.0432    1.4653    0.0000 O   0  0
    6.2175    1.4518    0.0000 C   0  0
    9.5391    0.0623    0.0000 N   0  0
    9.9600   -0.6493    0.0000 C   0  0
   10.7822   -0.6406    0.0000 C   0  0
   11.1896    0.0781    0.0000 O   0  0
   10.7688    0.7896    0.0000 C   0  0
    9.9404    0.7825    0.0000 C   0  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  8  9  1  0
  1 19  1  0
  4  5  1  0
  9 10  2  0
 20 21  3  0
 16 20  1  0
  5  1  2  0
 10 11  1  0
 22 23  1  0
 12 22  1  0
 24 25  1  0
  1  2  1  0
 11 12  2  0
 12  7  1  0
  4  6  1  0
 13 14  2  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 10 24  1  0
M  END

><pIC50 value against TTDC00006>
5.58502665202918

><pIC50 value against TTDS00090>
7.65757731917779

$$$$
