
  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   -3.9594   -0.9582    0.0000 C   0  0
   -3.9605   -1.7855    0.0000 C   0  0
   -3.2458   -2.1983    0.0000 C   0  0
   -2.5294   -1.7850    0.0000 C   0  0
   -2.5322   -0.9546    0.0000 C   0  0
   -3.2476   -0.5454    0.0000 C   0  0
   -1.8143   -2.1964    0.0000 N   0  0
   -1.1006   -1.7827    0.0000 C   0  0
   -0.3890   -2.1946    0.0000 N   0  0
   -0.3966   -0.5446    0.0000 C   0  0
   -1.1069   -0.9599    0.0000 N   0  0
    0.3235   -0.9558    0.0000 C   0  0
    0.3224   -1.7813    0.0000 C   0  0
    1.0356   -2.1932    0.0000 N   0  0
    1.7503   -1.7807    0.0000 C   0  0
    1.7474   -0.9521    0.0000 C   0  0
    1.0337   -0.5439    0.0000 C   0  0
    1.0354   -3.0181    0.0000 C   0  0
    2.4655   -2.1921    0.0000 O   0  0
    2.4553   -0.5382    0.0000 C   0  0
    3.1716   -0.9497    0.0000 C   0  0
    3.8839   -0.5351    0.0000 C   0  0
    3.8811    0.2907    0.0000 C   0  0
    3.1602    0.7001    0.0000 C   0  0
    2.4508    0.2833    0.0000 C   0  0
    1.7337    0.6910    0.0000 Cl  0  0
    3.1739   -1.7746    0.0000 Cl  0  0
   -4.6752   -2.1974    0.0000 O   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  2 28  1  0
M  END

><pIC50 value against TTDS00350>
8.58502665202918

><pIC50 value against TTDC00024>
6.74472749489669

$$$$

  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
    7.0569   -1.1750    0.0000 C   0  0
    7.0557   -2.0023    0.0000 C   0  0
    7.7706   -2.4152    0.0000 C   0  0
    8.4870   -2.0019    0.0000 C   0  0
    8.4841   -1.1713    0.0000 C   0  0
    7.7688   -0.7622    0.0000 C   0  0
    9.2021   -2.4132    0.0000 N   0  0
    9.9159   -1.9996    0.0000 C   0  0
   10.6277   -2.4114    0.0000 N   0  0
   10.6200   -0.7614    0.0000 C   0  0
    9.9097   -1.1767    0.0000 N   0  0
   11.3402   -1.1726    0.0000 C   0  0
   11.3391   -1.9982    0.0000 C   0  0
   12.0524   -2.4101    0.0000 N   0  0
   12.7672   -1.9976    0.0000 C   0  0
   12.7643   -1.1689    0.0000 C   0  0
   12.0504   -0.7607    0.0000 C   0  0
   12.0522   -3.2351    0.0000 C   0  0
   13.4823   -2.4089    0.0000 O   0  0
   13.4722   -0.7550    0.0000 C   0  0
   14.1885   -1.1664    0.0000 C   0  0
   14.9009   -0.7519    0.0000 C   0  0
   14.8982    0.0740    0.0000 C   0  0
   14.1771    0.4836    0.0000 C   0  0
   13.4677    0.0667    0.0000 C   0  0
   12.7505    0.4744    0.0000 Cl  0  0
   14.1908   -1.9914    0.0000 Cl  0  0
    6.3423   -0.7626    0.0000 F   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00350>
7.67778070526608

><pIC50 value against TTDC00024>
6.0301183562535

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   -3.3431   -7.2416    0.0000 C   0  0
   -3.3443   -8.0690    0.0000 C   0  0
   -2.6294   -8.4819    0.0000 C   0  0
   -1.9130   -8.0685    0.0000 C   0  0
   -1.9159   -7.2380    0.0000 C   0  0
   -2.6312   -6.8289    0.0000 C   0  0
   -1.1979   -8.4799    0.0000 N   0  0
   -0.4841   -8.0663    0.0000 C   0  0
    0.2277   -8.4781    0.0000 N   0  0
    0.2200   -6.8281    0.0000 C   0  0
   -0.4903   -7.2434    0.0000 N   0  0
    0.9402   -7.2393    0.0000 C   0  0
    0.9391   -8.0648    0.0000 C   0  0
    1.6524   -8.4768    0.0000 N   0  0
    2.3672   -8.0643    0.0000 C   0  0
    2.3643   -7.2356    0.0000 C   0  0
    1.6504   -6.8274    0.0000 C   0  0
    1.6522   -9.3018    0.0000 C   0  0
    3.0823   -8.4756    0.0000 O   0  0
    3.0722   -6.8216    0.0000 C   0  0
    3.7885   -7.2331    0.0000 C   0  0
    4.5009   -6.8186    0.0000 C   0  0
    4.4982   -5.9927    0.0000 C   0  0
    3.7771   -5.5831    0.0000 C   0  0
    3.0677   -6.0000    0.0000 C   0  0
    2.3505   -5.5922    0.0000 Cl  0  0
    3.7908   -8.0581    0.0000 Cl  0  0
   -4.0577   -6.8293    0.0000 C   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00350>
7.52287874528034

><pIC50 value against TTDC00024>
6.04095860767891

$$$$

  Mrv0541 04051115152D          

 33 36  0  0  0  0            999 V2000
   -0.0454   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    4.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -4.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    0.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -0.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -0.9397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -3.1455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -3.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -4.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540   -5.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -4.6528    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -2.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    1.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    0.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    6.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  2  0  0  0  0
 16  4  1  0  0  0  0
 31  4  1  0  0  0  0
 32  4  1  0  0  0  0
  5  6  2  0  0  0  0
 25  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
 23  7  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  2  0  0  0  0
 11 28  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 30  1  0  0  0  0
 32 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

><pIC50 value against TTDS00350>
9.09691001300806

><pIC50 value against TTDC00024>
6.05551732784983

$$$$

          11280715532D 1   1.00000     0.00000     0

 37 43  0     0  0            999 V2000
    3.0838  -29.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0769  -30.6480    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7866  -31.0656    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7961  -29.4131    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5111  -29.8267    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5059  -30.6533    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2904  -30.9136    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7806  -30.2479    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2988  -29.5762    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5585  -28.7936    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3445  -28.5482    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0781  -28.1280    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5668  -27.4638    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3493  -27.7277    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9671  -27.1825    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8034  -26.3732    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0166  -26.1122    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4023  -26.6592    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500  -25.3046    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4730  -24.7566    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3090  -23.9521    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5272  -23.6885    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9092  -24.2359    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0728  -25.0468    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3636  -22.8803    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9841  -22.3400    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8230  -21.5348    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0423  -21.2683    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4221  -21.8133    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5828  -22.6249    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3722  -29.4041    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3771  -28.5795    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0948  -28.1737    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1001  -27.3498    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3879  -26.9323    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6689  -27.3447    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6671  -28.1673    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  2  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  1 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  2  0     0  0
  5  4  1  0     0  0
 33 34  1  0     0  0
 15 16  1  0     0  0
 34 35  2  0     0  0
  6  7  2  0     0  0
 35 36  1  0     0  0
 16 17  2  0     0  0
 36 37  2  0     0  0
 37 32  1  0     0  0
M  END

><pIC50 value against TTDS00350>
7.52287874528034

><pIC50 value against TTDC00024>
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
   -1.9413   -1.5864    0.0000 N   0  0
   -2.4933   -2.1995    0.0000 C   0  0
   -3.2779   -2.4545    0.0000 C   0  0
   -2.6648   -3.0065    0.0000 C   0  0
   -1.6442   -0.1887    0.0000 N   0  0
   -1.8991    0.5959    0.0000 C   0  0
   -2.6837    0.8509    0.0000 C   0  0
   -2.6837    1.6759    0.0000 N   0  0
   -1.8991    1.9308    0.0000 N   0  0
   -1.4142    1.2634    0.0000 C   0  0
   -0.5892    1.2634    0.0000 C   0  0
   -0.1043    0.5959    0.0000 N   0  0
    0.6804    0.8509    0.0000 C   0  0
    1.3948    0.4384    0.0000 C   0  0
    2.1093    0.8509    0.0000 C   0  0
    2.8238    0.4384    0.0000 C   0  0
    2.8238   -0.3866    0.0000 N   0  0
    3.5382   -0.7991    0.0000 C   0  0
    3.5382   -1.6241    0.0000 C   0  0
    2.8238   -2.0366    0.0000 O   0  0
    2.1093   -1.6241    0.0000 C   0  0
    2.1093   -0.7991    0.0000 C   0  0
    2.1093    1.6759    0.0000 C   0  0
    1.3948    2.0884    0.0000 C   0  0
    0.6804    1.6759    0.0000 C   0  0
   -0.1043    1.9308    0.0000 N   0  0
  2  1  2  0
  2  3  1  0
  2  7  1  0
  4  3  1  0
  4  6  1  0
  4  5  1  0
  5  6  1  0
  8  7  1  0
 12  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  2  0
 12 13  1  0
 13 28  2  0
 13 14  1  0
 15 14  1  0
 15 27  1  0
 15 16  2  0
 16 17  1  0
 17 25  2  0
 17 18  1  0
 18 19  1  0
 24 19  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  0
 23 24  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
M  END

><pIC50 value against TTDS00350>
8.39794000867204

><pIC50 value against TTDC00024>
8

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   -4.0889  -20.1916    0.0000 C   0  0
   -4.0901  -21.0190    0.0000 C   0  0
   -3.3753  -21.4319    0.0000 C   0  0
   -2.6588  -21.0185    0.0000 C   0  0
   -2.6617  -20.1880    0.0000 C   0  0
   -3.3771  -19.7789    0.0000 C   0  0
   -1.9437  -21.4299    0.0000 N   0  0
   -1.2299  -21.0163    0.0000 C   0  0
   -0.5181  -21.4281    0.0000 N   0  0
   -0.5258  -19.7781    0.0000 C   0  0
   -1.2362  -20.1934    0.0000 N   0  0
    0.1944  -20.1893    0.0000 C   0  0
    0.1933  -21.0148    0.0000 C   0  0
    0.9065  -21.4268    0.0000 N   0  0
    1.6214  -21.0143    0.0000 C   0  0
    1.6185  -20.1856    0.0000 C   0  0
    0.9046  -19.7774    0.0000 C   0  0
    0.9064  -22.2518    0.0000 C   0  0
    2.3365  -21.4256    0.0000 O   0  0
    2.3263  -19.7716    0.0000 C   0  0
    3.0427  -20.1831    0.0000 C   0  0
    3.7551  -19.7686    0.0000 C   0  0
    3.7524  -18.9427    0.0000 C   0  0
    3.0313  -18.5331    0.0000 C   0  0
    2.3219  -18.9500    0.0000 C   0  0
    1.6047  -18.5422    0.0000 Cl  0  0
    3.0450  -21.0081    0.0000 Cl  0  0
   -4.8035  -19.7793    0.0000 O   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00350>
8.27572413039921

><pIC50 value against TTDC00024>
6.82390874094432

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   20.0892  -30.6493    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0821  -31.4766    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7920  -31.8941    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8013  -30.2416    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5163  -30.6552    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5112  -31.4818    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2957  -31.7422    0.0000 N   0  0  0  0  0  0           0  0  0
   22.7859  -31.0764    0.0000 N   0  0  0  0  0  0           0  0  0
   22.3041  -30.4048    0.0000 C   0  0  0  0  0  0           0  0  0
   22.5638  -29.6220    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3497  -29.3768    0.0000 N   0  0  0  0  0  0           0  0  0
   22.0834  -28.9566    0.0000 N   0  0  0  0  0  0           0  0  0
   22.5721  -28.2924    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3546  -28.5562    0.0000 C   0  0  0  0  0  0           0  0  0
   23.9722  -28.0110    0.0000 C   0  0  0  0  0  0           0  0  0
   23.8086  -27.2019    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0219  -26.9408    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4077  -27.4878    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8551  -26.1333    0.0000 N   0  0  3  0  0  0           0  0  0
   23.4783  -25.5852    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3143  -24.7808    0.0000 C   0  0  0  0  0  0           0  0  0
   22.5326  -24.5171    0.0000 C   0  0  3  0  0  0           0  0  0
   21.9145  -25.0646    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0781  -25.8754    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3688  -23.7090    0.0000 N   0  0  3  0  0  0           0  0  0
   22.9893  -23.1686    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8283  -22.3636    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0476  -22.0970    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4275  -22.6421    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5881  -23.4536    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3775  -30.2327    0.0000 N   0  0  0  0  0  0           0  0  0
   19.3825  -29.4081    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6709  -28.9915    0.0000 N   0  0  0  0  0  0           0  0  0
   18.6804  -28.1676    0.0000 C   0  0  3  0  0  0           0  0  0
   20.0992  -29.0002    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6729  -27.3406    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5050  -28.1686    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8558  -28.1697    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  1  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  1 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  5  4  1  0     0  0
 15 16  1  0     0  0
 32 35  2  0     0  0
  6  7  1  0     0  0
 34 36  1  0     0  0
 16 17  2  0     0  0
 34 37  1  0     0  0
  7  8  1  0     0  0
 34 38  1  0     0  0
M  END

><pIC50 value against TTDS00350>
7.52287874528034

><pIC50 value against TTDC00024>
9

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 44  0     0  0            999 V2000
    9.8276   -4.4222    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8207   -5.2494    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5305   -5.6670    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5399   -4.0145    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2549   -4.4280    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2498   -5.2547    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0344   -5.5150    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5245   -4.8493    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0428   -4.1776    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3025   -3.3949    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0884   -3.1495    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8221   -2.7294    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3108   -2.0651    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0934   -2.3290    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7110   -1.7838    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5474   -0.9745    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7605   -0.7135    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1462   -1.2605    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5938    0.0941    0.0000 N   0  0  3  0  0  0           0  0  0
   13.2171    0.6421    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0530    1.4467    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2712    1.7102    0.0000 C   0  0  3  0  0  0           0  0  0
   11.6531    1.1629    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8168    0.3520    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1075    2.5185    0.0000 N   0  0  3  0  0  0           0  0  0
   12.7280    3.0588    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5670    3.8640    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7862    4.1305    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1661    3.5855    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3266    2.7739    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1032   -5.6558    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3924   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6749   -5.6438    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9683   -5.2238    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2512   -5.6294    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2438   -6.4549    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9596   -6.8731    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6738   -6.4650    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  2  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  2 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
  5  4  1  0     0  0
 33 34  2  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  6  7  2  0     0  0
 35 36  2  0     0  0
 16 17  2  0     0  0
 36 37  1  0     0  0
  7  8  1  0     0  0
 37 38  2  0     0  0
 38 33  1  0     0  0
M  END

><pIC50 value against TTDS00350>
6.69897000433602

><pIC50 value against TTDC00024>
7.63827216398241

$$$$

  Mrv0541 04051115152D          

 29 32  0  0  0  0            999 V2000
   -4.7397    0.9828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107    0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    0.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    0.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    0.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    1.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4050   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -1.9047    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195   -1.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    0.5703    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673   -0.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4541    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 29  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2 28  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
 26  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 25  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 23  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
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 13 11  1  0  0  0  0
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 17 15  2  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
M  END

><pIC50 value against TTDS00350>
9.69897000433602

><pIC50 value against TTDC00024>
5.90308998699194

$$$$

  SciTegic01091216402D

 43 45  0  0  0  0            999 V2000
   10.1819  -15.7291    0.0000 C   0  0
   10.1807  -16.5565    0.0000 C   0  0
   10.8956  -16.9694    0.0000 C   0  0
   11.6120  -16.5560    0.0000 C   0  0
   11.6091  -15.7255    0.0000 C   0  0
   10.8938  -15.3164    0.0000 C   0  0
    9.4635  -15.3124    0.0000 N   0  0
    9.4653  -14.4864    0.0000 C   0  0
    8.7548  -14.0742    0.0000 C   0  0
    8.0380  -14.4833    0.0000 N   0  0
    8.0362  -15.3093    0.0000 C   0  0
    8.7513  -15.7261    0.0000 C   0  0
    7.3250  -14.0683    0.0000 C   0  0
   12.3271  -16.9674    0.0000 N   0  0
   13.0409  -16.5538    0.0000 C   0  0
   13.7527  -16.9656    0.0000 C   0  0
   14.4660  -16.5527    0.0000 C   0  0
   14.4652  -15.7268    0.0000 N   0  0
   13.7450  -15.3156    0.0000 C   0  0
   13.0347  -15.7309    0.0000 N   0  0
   15.1810  -16.9644    0.0000 N   0  0
   15.8950  -16.5511    0.0000 C   0  0
   16.6099  -16.9628    0.0000 O   0  0
   15.8941  -15.7261    0.0000 N   0  0
   16.6081  -15.3128    0.0000 C   0  0
   17.3224  -15.7271    0.0000 C   0  0
   18.0359  -15.3146    0.0000 C   0  0
   18.0355  -14.4887    0.0000 C   0  0
   17.3155  -14.0771    0.0000 C   0  0
   16.6049  -14.4921    0.0000 C   0  0
   18.7506  -15.7266    0.0000 O   0  0
   19.4649  -15.3137    0.0000 C   0  0
   15.8887  -14.0827    0.0000 Cl  0  0
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   15.1818  -17.7894    0.0000 C   0  0
    7.3279  -13.2433    0.0000 C   0  0
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   13.7204  -12.5362    0.0000 P   0  0
   14.4349  -12.1237    0.0000 O   0  0
   13.0060  -12.1237    0.0000 O   0  0
   13.3038  -13.2488    0.0000 O   0  0
   14.1288  -13.2488    0.0000 O   0  0
  2  3  1  0
 18 19  1  0
  5  6  2  0
 19 20  2  0
 20 15  1  0
  7 12  1  0
 17 21  1  0
  8  9  1  0
 21 22  1  0
  9 10  1  0
 22 23  2  0
 10 11  1  0
 22 24  1  0
 11 12  1  0
 24 25  1  0
  1  7  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 10 13  1  0
 27 28  2  0
  7  8  1  0
 28 29  1  0
  4 14  1  0
 29 30  2  0
 30 25  1  0
  1  2  2  0
 27 31  1  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 30 33  1  0
 15 16  2  0
 26 34  1  0
 21 35  1  0
 16 17  1  0
 13 36  1  0
  4  5  1  0
 29 37  1  0
 17 18  2  0
 37 38  1  0
 39 41  1  0
 39 40  2  0
 39 42  1  0
 39 43  1  0
M  END

><pIC50 value against TTDS00350>
5.63827216398241

><pIC50 value against TTDC00024>
9.04575749056067

$$$$

  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 TTDS00350>
7.09151498112135

><pIC50 value against TTDC00024>
7.03151705144607

$$$$

  CDK    9/16/09,9:55

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.9407   -4.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -3.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -4.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -4.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245   -4.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -3.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396   -4.7799    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -2.3039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798   -3.1293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -3.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -4.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -4.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -4.7738    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -5.6029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -1.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882   -4.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -4.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -4.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -4.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -3.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -4.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -5.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -5.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567   -4.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949   -4.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  4  5  2  0  0  0  0 
 14 17  1  0  0  0  0 
  7  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 12 18  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  4  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  2  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 24 25  1  0  0  0  0 
 12 13  1  0  0  0  0 
 24 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 13  1  2  0  0  0  0 
  7  2  1  0  0  0  0 
  1 14  1  0  0  0  0 
  2  3  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 25  2  0  0  0  0 
 14 15  2  0  0  0  0 
 28 31  1  0  0  0  0 
 15 11  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00350>
6.52287874528034

><pIC50 value against TTDC00024>
5.69897000433602

$$$$

  SciTegic11081110012D

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

><pIC50 value against TTDS00350>
9.69897000433602

><pIC50 value against TTDC00024>
8.74472749489669

$$$$

  SciTegic01161211253D

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

><pIC50 value against TTDS00350>
5.22184874961636

><pIC50 value against TTDC00024>
5

$$$$

  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 TTDS00350>
7.60205999132796

><pIC50 value against TTDC00024>
7.32790214206428

$$$$

          11280715532D 1   1.00000     0.00000     0

 30 35  0     0  0            999 V2000
   -1.3719  -10.0473    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5371  -10.8574    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9209  -11.4028    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5952   -9.7837    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0269  -10.3263    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1364  -11.1360    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5832  -11.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1914  -10.9825    0.0000 N   0  0  0  0  0  0           0  0  0
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    2.1930   -3.6762    0.0000 N   0  0  3  0  0  0           0  0  0
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  1  2  1  0     0  0
 14 15  1  0     0  0
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  6  7  2  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  2  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
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 21 22  1  0     0  0
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 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
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 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00350>
6.22184874961636

><pIC50 value against TTDC00024>
7.31875876262441

$$$$

  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
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 14  3  1  0  0  0  0
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  6 22  1  0  0  0  0
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 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
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 23 19  1  0  0  0  0
 23 24  1  0  0  0  0
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 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 TTDS00350>
6.38721614328026

><pIC50 value against TTDC00024>
6.76955107862173

$$$$

  Mrv0541 04051115152D          

 34 38  0  0  0  0            999 V2000
    2.0846   -3.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -2.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -2.0265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
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 29 28  1  0  0  0  0
 34 28  1  0  0  0  0
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 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
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M  END

><pIC50 value against TTDS00350>
6.32057210338788

><pIC50 value against TTDC00024>
5.91829272990265

$$$$

  Mrv0541 04051115152D          

 29 32  0  0  0  0            999 V2000
   -0.9920   -3.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7065    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9920    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7065   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  3  4  2  0  0  0  0
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M  END

><pIC50 value against TTDS00350>
8.55284196865778

><pIC50 value against TTDC00024>
7.21112488422458

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
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    9.5668   -0.3528    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2814    0.0579    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.1396   -1.5856    0.0000 C   0  0  0  0  0  0           0  0  0
 16 11  1  0     0  0
  7  8  1  0     0  0
 12 17  1  0     0  0
 16 18  1  0     0  0
  8  9  2  0     0  0
  2 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 28 29  1  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 29 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00350>
6.60205999132796

><pIC50 value against TTDC00024>
6.24412514432751

$$$$

  SciTegic01161211233D

 33 36  0  0  0  0            999 V2000
   -4.4248  -17.8438    0.0000 C   0  0
   -4.4260  -18.6715    0.0000 C   0  0
   -3.7130  -19.0843    0.0000 C   0  0
   -2.9936  -18.6709    0.0000 C   0  0
   -2.9968  -17.8399    0.0000 C   0  0
   -3.7150  -17.4310    0.0000 C   0  0
   -3.7143  -19.9094    0.0000 C   0  0
   -3.7218  -20.7315    0.0000 F   0  0
   -2.8893  -19.9139    0.0000 F   0  0
   -4.5394  -19.9080    0.0000 F   0  0
   -2.2843  -17.4237    0.0000 C   0  0
   -1.5678  -17.8327    0.0000 N   0  0
   -2.2884  -16.5988    0.0000 O   0  0
   -0.8553  -17.4167    0.0000 C   0  0
   -0.1429  -17.8284    0.0000 C   0  0
    0.5691  -17.4130    0.0000 C   0  0
    0.5654  -16.5871    0.0000 C   0  0
   -0.1562  -16.1783    0.0000 C   0  0
   -0.8652  -16.5960    0.0000 C   0  0
    1.2773  -16.1701    0.0000 C   0  0
    1.2834  -17.8209    0.0000 N   0  0
    1.2851  -18.6470    0.0000 C   0  0
    2.7108  -17.8180    0.0000 N   0  0
    1.9940  -17.4042    0.0000 C   0  0
    3.4248  -17.4047    0.0000 C   0  0
    1.9911  -16.5792    0.0000 O   0  0
    2.7124  -18.6440    0.0000 C   0  0
    1.9999  -19.0529    0.0000 C   0  0
    1.9988  -19.8725    0.0000 C   0  0
    2.7093  -20.2843    0.0000 N   0  0
    3.4226  -19.8703    0.0000 C   0  0
    3.4203  -19.0520    0.0000 N   0  0
    4.1382  -20.2811    0.0000 N   0  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 17 20  1  0
 21 22  1  0
  7 10  1  0
  2  3  1  0
  5 11  1  0
  5  6  2  0
 21 24  1  0
 22 28  1  0
 27 23  1  0
 23 24  1  0
 16 21  1  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 24 26  2  0
 11 13  2  0
  1  2  2  0
 27 28  2  0
 12 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  2  0
 14 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
 15 16  1  0
 31 33  1  0
M  END

><pIC50 value against TTDS00350>
8.30102999566398

><pIC50 value against TTDC00024>
7.09691001300806

$$$$

          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 TTDS00350>
7.52287874528034

><pIC50 value against TTDC00024>
8.04575749056067

$$$$

          11280715522D 1   1.00000     0.00000     0

 38 44  0     0  0            999 V2000
   -5.9531  -10.2538    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9545  -11.0810    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2417  -11.4938    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2437   -9.8411    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5259  -10.2497    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5207  -11.0764    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7328  -11.3271    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2511  -10.6553    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7412   -9.9895    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4912   -9.2036    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7082   -8.9448    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9798   -8.5404    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4993   -7.8702    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7168   -8.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1106   -7.5690    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2856   -6.7664    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0723   -6.5187    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6752   -7.0722    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2513   -5.7137    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6373   -5.1553    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8136   -4.3533    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5992   -4.1016    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.2090   -4.6584    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0330   -5.4668    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7753   -3.2960    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1611   -2.7397    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3344   -1.9371    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1192   -1.6824    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7310   -2.2368    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5581   -3.0459    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6742   -9.8420    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.6734   -9.0173    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3883   -8.6056    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3837   -7.7808    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.0995   -7.3691    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.8141   -7.7821    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.8083   -8.6111    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.0931   -9.0191    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  1  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  1 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
  5  4  1  0     0  0
 33 34  2  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  6  7  1  0     0  0
 35 36  2  0     0  0
 16 17  2  0     0  0
 36 37  1  0     0  0
  7  8  1  0     0  0
 37 38  2  0     0  0
 38 33  1  0     0  0
M  END

><pIC50 value against TTDS00350>
7.22184874961636

><pIC50 value against TTDC00024>
8.09691001300806

$$$$

          11290713132D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00350>
7.95860731484177

><pIC50 value against TTDC00024>
6.01772876696043

$$$$

  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 TTDS00350>
5.10790539730952

><pIC50 value against TTDC00024>
7.18708664335714

$$$$

  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 TTDS00350>
7.09691001300806

><pIC50 value against TTDC00024>
6.23657200643706

$$$$

  Mrv0541 04051115152D          

 42 46  0  0  0  0            999 V2000
    1.1379    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    0.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -3.1912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -4.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0068   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    2.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.9963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    3.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    2.9963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 42  1  0  0  0  0
  2  3  2  0  0  0  0
  2 29  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 21 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 22  1  0  0  0  0
 27 22  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
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 37 36  1  0  0  0  0
 40 36  2  0  0  0  0
 41 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00350>
5.97963871735229

><pIC50 value against TTDC00024>
5.91506642506328

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
    9.4296  -28.4262    0.0000 C   0  0
    9.4296  -29.2535    0.0000 C   0  0
   10.1422  -29.6603    0.0000 N   0  0
   10.1422  -28.0056    0.0000 C   0  0
   10.8548  -28.4262    0.0000 C   0  0
   10.8546  -29.2496    0.0000 C   0  0
   11.6386  -29.5053    0.0000 N   0  0
   12.1227  -28.8357    0.0000 C   0  0
   11.6385  -28.1710    0.0000 C   0  0
   12.0774  -27.4724    0.0000 C   0  0
   12.9042  -27.4999    0.0000 C   0  0
   13.3609  -28.1877    0.0000 O   0  0
   13.4083  -26.8477    0.0000 C   0  0
   14.1855  -27.1347    0.0000 C   0  0
   14.1578  -27.9579    0.0000 C   0  0
   14.8521  -28.3932    0.0000 C   0  0
   15.5791  -28.0064    0.0000 C   0  0
   15.6072  -27.1797    0.0000 C   0  0
   14.9075  -26.7485    0.0000 C   0  0
   14.9359  -25.9217    0.0000 O   0  0
   13.1814  -26.0556    0.0000 O   0  0
   11.8953  -30.2883    0.0000 C   0  0
   10.1427  -27.1838    0.0000 C   0  0
   10.8597  -26.7686    0.0000 C   0  0
   10.8601  -25.9421    0.0000 C   0  0
   10.1442  -25.5297    0.0000 C   0  0
    9.4264  -25.9461    0.0000 C   0  0
    9.4299  -26.7710    0.0000 C   0  0
   10.1430  -24.7025    0.0000 C   0  0
   10.8577  -24.2855    0.0000 N   0  0
    9.4272  -24.2875    0.0000 O   0  0
   11.5735  -24.7004    0.0000 C   0  0
   12.2881  -24.2834    0.0000 C   0  0
   13.0085  -24.6983    0.0000 O   0  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  9  5  1  0
 19 20  1  0
  5  4  1  0
 13 21  2  0
  9 10  1  0
  7 22  1  0
  5  6  2  0
 10 11  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
 25 26  2  0
  1  2  1  0
 26 27  1  0
 12 15  1  0
 27 28  2  0
 28 23  1  0
  4 23  1  0
 14 13  1  0
 26 29  1  0
 13 11  1  0
 29 30  1  0
  1  4  2  0
 29 31  2  0
  2  3  2  0
 30 32  1  0
 14 15  2  0
 32 33  1  0
  3  6  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00350>
8.01322826573375

><pIC50 value against TTDC00024>
7.30102999566398

$$$$

          11280715342D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.9417   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -7.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6250   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6625   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -9.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0542   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792  -10.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -8.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 11  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10  1  2  0     0  0
 11 12  1  0     0  0
 12  4  1  0     0  0
 13 24  2  0     0  0
 14  6  2  0     0  0
 15  3  2  0     0  0
 16  8  1  0     0  0
 17  2  2  0     0  0
 18  9  2  0     0  0
 19 16  1  0     0  0
 20 22  2  0     0  0
 21  6  1  0     0  0
 22 25  1  0     0  0
 23 28  2  0     0  0
 24 29  1  0     0  0
 25 12  2  0     0  0
 26  7  2  0     0  0
 27 14  1  0     0  0
 28 19  1  0     0  0
 29 19  2  0     0  0
 30 17  1  0     0  0
 31 21  2  0     0  0
 32 30  2  0     0  0
 33 31  1  0     0  0
 32 26  1  0     0  0
  5 20  1  0     0  0
 13 23  1  0     0  0
 14 18  1  0     0  0
 33 27  2  0     0  0
M  END

><pIC50 value against TTDS00350>
5.27327279097343

><pIC50 value against TTDC00024>
5.29242982390206

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDS00350>
5.85387196432176

><pIC50 value against TTDC00024>
5.52287874528034

$$$$
