
  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
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  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 TTDC00006>
5.25963731050576

><pIC50 value against TTDS00269>
6.09151498112135

$$$$

  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
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    3.6041   -2.0275    0.0000 O   0  0
    4.3754   -0.8233    0.0000 C   0  0
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    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 TTDC00006>
7.18708664335714

><pIC50 value against TTDS00269>
6.85387196432176

$$$$

  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
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   -0.6853  -15.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    5.3009  -25.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
  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 
 16 11  1  0  0  0  0 
 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 
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 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 
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 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 
  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 
M  END

><pIC50 value against TTDC00006>
5.79588001734407

><pIC50 value against TTDS00269>
8.30102999566398

$$$$

  Mrv0541 04051115152D          

 30 33  0  0  0  0            999 V2000
   -1.4387   -3.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -4.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -4.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117   -5.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367   -5.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -3.6212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047   -2.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -2.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047   -1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -1.1462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    0.0913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    0.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1336    0.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    1.3288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626    0.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7060    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    1.7413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1185    0.6143    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935    2.0432    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9915    0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771   -0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626    0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  2  0  0  0  0
 12  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 19 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 28 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
M  END

><pIC50 value against TTDC00006>
7.3767507096021

><pIC50 value against TTDS00269>
6.22841251911874

$$$$

  SciTegic01161211252D

 32 36  0  0  0  0            999 V2000
   -1.9373  -18.9515    0.0000 C   0  0
   -1.9585  -19.7789    0.0000 C   0  0
   -1.2540  -20.2065    0.0000 C   0  0
   -0.5279  -19.8126    0.0000 C   0  0
   -0.5113  -18.9816    0.0000 C   0  0
   -1.2164  -18.5582    0.0000 C   0  0
    0.2108  -18.5824    0.0000 C   0  0
    0.8832  -19.0657    0.0000 C   0  0
    1.5499  -18.5797    0.0000 C   0  0
    1.2936  -17.7953    0.0000 N   0  0
    0.4687  -17.7969    0.0000 N   0  0
    1.7774  -17.1271    0.0000 C   0  0
    2.5981  -17.2118    0.0000 C   0  0
    0.8865  -19.8907    0.0000 C   0  0
    0.1730  -20.3023    0.0000 C   0  0
    0.1758  -21.1266    0.0000 C   0  0
    0.8925  -21.5372    0.0000 N   0  0
    1.6014  -20.2945    0.0000 C   0  0
    1.6101  -21.1140    0.0000 C   0  0
    2.3921  -21.3590    0.0000 N   0  0
    2.8668  -20.6909    0.0000 C   0  0
    2.3780  -20.0331    0.0000 C   0  0
   -2.6825  -20.1742    0.0000 N   0  0
   -2.7021  -20.9991    0.0000 C   0  0
   -3.4262  -21.3945    0.0000 N   0  0
   -1.9976  -21.4285    0.0000 O   0  0
   -4.1306  -20.9651    0.0000 C   0  0
   -4.1099  -20.1395    0.0000 C   0  0
   -5.5367  -20.1022    0.0000 C   0  0
   -5.5583  -20.9279    0.0000 C   0  0
   -4.8103  -19.7103    0.0000 C   0  0
   -4.8535  -21.3617    0.0000 C   0  0
  7  8  1  0
 15 16  1  0
  3  4  2  0
 16 17  2  0
 17 19  1  0
 18 14  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  2  0
  9 10  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 10 11  1  0
  2 23  1  0
 11  7  2  0
 23 24  1  0
  5  6  2  0
 24 25  1  0
 10 12  1  0
 24 26  2  0
  6  1  1  0
 25 27  1  0
 27 28  2  0
 12 13  1  0
 29 30  1  0
  1  2  2  0
  8 14  1  0
  5  7  1  0
 14 15  2  0
 27 32  1  0
 28 31  1  0
 31 29  2  0
 30 32  2  0
M  END

><pIC50 value against TTDC00006>
6.19997064075587

><pIC50 value against TTDS00269>
6.80134291304558

$$$$

  SciTegic01161211233D

 28 32  0  0  0  0            999 V2000
   -1.8469  -12.7050    0.0000 C   0  0
   -1.8481  -13.5341    0.0000 C   0  0
   -1.1317  -13.9478    0.0000 C   0  0
   -0.4138  -13.5336    0.0000 C   0  0
   -0.4167  -12.7014    0.0000 C   0  0
   -1.1335  -12.2914    0.0000 C   0  0
    0.2977  -12.2853    0.0000 C   0  0
    1.0580  -12.6180    0.0000 N   0  0
    0.3848  -11.4623    0.0000 S   0  0
    1.1927  -11.2872    0.0000 C   0  0
    1.6064  -12.0004    0.0000 C   0  0
    2.4261  -11.9987    0.0000 C   0  0
    2.8386  -11.2856    0.0000 C   0  0
    2.4249  -10.5724    0.0000 C   0  0
    1.5990  -10.5724    0.0000 C   0  0
   -2.5642  -13.9468    0.0000 N   0  0
   -3.2799  -13.5330    0.0000 C   0  0
   -3.2788  -12.7064    0.0000 N   0  0
   -3.9935  -12.2926    0.0000 C   0  0
   -4.7108  -12.7054    0.0000 N   0  0
   -3.9925  -13.9476    0.0000 C   0  0
   -4.7082  -13.5372    0.0000 C   0  0
   -5.4194  -13.9516    0.0000 C   0  0
   -5.4161  -14.7765    0.0000 C   0  0
   -4.6957  -15.1849    0.0000 C   0  0
   -3.9874  -14.7681    0.0000 C   0  0
   -6.1296  -15.1940    0.0000 Cl  0  0
   -4.6890  -16.0116    0.0000 C   0  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
  9  7  1  0
 10 11  2  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
  1  2  2  0
 24 27  1  0
  5  7  1  0
 25 28  1  0
M  END

><pIC50 value against TTDC00006>
5.56863623584101

><pIC50 value against TTDS00269>
5.48148606012211

$$$$

  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 TTDC00006>
5.09691001300806

><pIC50 value against TTDS00269>
5.82390874094432

$$$$

  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 TTDC00006>
6.79588001734407

><pIC50 value against TTDS00269>
7

$$$$

  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 TTDC00006>
6.55284196865778

><pIC50 value against TTDS00269>
5.19382002601611

$$$$

          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 TTDC00006>
9.22184874961636

><pIC50 value against TTDS00269>
7.45555986268231

$$$$

  SciTegic06011109532D

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

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDS00269>
7.28718199979215

$$$$

  SciTegic01161211233D

 37 42  0  0  0  0            999 V2000
   17.9054  -20.1633    0.0000 C   0  0
   17.9042  -20.9916    0.0000 C   0  0
   18.6198  -21.4049    0.0000 C   0  0
   19.3370  -20.9911    0.0000 C   0  0
   19.3341  -20.1597    0.0000 C   0  0
   18.6179  -19.7502    0.0000 C   0  0
   20.0478  -19.7441    0.0000 C   0  0
   20.8073  -20.0764    0.0000 N   0  0
   20.1349  -18.9218    0.0000 S   0  0
   20.9421  -18.7469    0.0000 C   0  0
   21.3552  -19.4594    0.0000 C   0  0
   22.1743  -19.4577    0.0000 C   0  0
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   22.1731  -18.0328    0.0000 C   0  0
   21.3478  -18.0328    0.0000 C   0  0
   17.1886  -21.4039    0.0000 N   0  0
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   15.0467  -20.9947    0.0000 C   0  0
   14.3362  -21.4088    0.0000 C   0  0
   14.3395  -22.2328    0.0000 C   0  0
   15.0593  -22.6409    0.0000 C   0  0
   15.7668  -22.2244    0.0000 C   0  0
   13.6276  -22.6499    0.0000 O   0  0
   15.0659  -23.4668    0.0000 O   0  0
   12.9097  -22.2416    0.0000 C   0  0
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   15.7618  -18.9254    0.0000 N   0  0
   16.4775  -18.5133    0.0000 C   0  0
   17.2309  -18.8478    0.0000 C   0  0
   17.7843  -18.2347    0.0000 C   0  0
   17.3722  -17.5190    0.0000 N   0  0
   16.5642  -17.6897    0.0000 N   0  0
   18.6055  -18.3221    0.0000 C   0  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
  9  7  1  0
 10 11  2  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
  1  2  2  0
 24 27  1  0
  5  7  1  0
 25 28  1  0
 10 15  1  0
 27 29  1  0
 11 12  1  0
 28 30  1  0
 12 13  2  0
 19 31  1  0
 13 14  1  0
 31 32  1  0
 32 33  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 32  2  0
 16 17  1  0
 34 37  1  0
M  END

><pIC50 value against TTDC00006>
5.22184874961636

><pIC50 value against TTDS00269>
5.78251605578609

$$$$

  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
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   -1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -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
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 11 16  2  0  0  0  0
 13 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
M  END

><pIC50 value against TTDC00006>
5.60554831917378

><pIC50 value against TTDS00269>
6.60205999132796

$$$$

  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 TTDS00269>
5.15695418946543

$$$$

  SciTegic01161211233D

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

><pIC50 value against TTDC00006>
5.24412514432751

><pIC50 value against TTDS00269>
6.06550154875643

$$$$

  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
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    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 TTDC00006>
5.27572413039921

><pIC50 value against TTDS00269>
5.1249387366083

$$$$
