
  SciTegic03291108512D

 27 30  0  0  0  0            999 V2000
    0.5659   -0.7055    0.0000 S   0  0
    1.4911   -1.8480    0.0000 S   0  0
    5.2715   -4.0306    0.0000 S   0  0
    0.2304   -1.4592    0.0000 O   0  0
    0.9015    0.0482    0.0000 O   0  0
   -1.6951    0.3012    0.0000 O   0  0
    3.9616   -1.9343    0.0000 O   0  0
   -0.1878   -0.3699    0.0000 N   0  0
    5.2715   -2.6958    0.0000 N   0  0
    3.9616   -3.3632    0.0000 N   0  0
    1.3196   -1.0411    0.0000 C   0  0
    2.3116   -1.9343    0.0000 C   0  0
    2.0341   -0.6286    0.0000 C   0  0
    2.6472   -1.1806    0.0000 C   0  0
    6.0561   -3.7757    0.0000 C   0  0
    6.0561   -2.9507    0.0000 C   0  0
    4.7866   -3.3632    0.0000 C   0  0
   -0.2740    0.4505    0.0000 C   0  0
   -0.8552   -0.8549    0.0000 C   0  0
    2.7241   -2.6487    0.0000 C   0  0
    3.5491   -2.6487    0.0000 C   0  0
    6.7706   -4.1882    0.0000 C   0  0
    6.7706   -2.5382    0.0000 C   0  0
   -1.0277    0.7861    0.0000 C   0  0
   -1.6089   -0.5193    0.0000 C   0  0
    7.4851   -3.7757    0.0000 C   0  0
    7.4851   -2.9507    0.0000 C   0  0
  1  4  2  0
  1  5  2  0
  1  8  1  0
  1 11  1  0
  2 11  1  0
  2 12  1  0
  3 15  1  0
  3 17  1  0
  6 24  1  0
  6 25  1  0
  7 21  2  0
  8 18  1  0
  8 19  1  0
  9 16  1  0
  9 17  2  0
 10 17  1  0
 10 21  1  0
 11 13  2  0
 12 14  2  0
 12 20  1  0
 13 14  1  0
 15 16  2  0
 15 22  1  0
 16 23  1  0
 18 24  1  0
 19 25  1  0
 20 21  1  0
 22 26  1  0
 23 27  1  0
 26 27  1  0
M  END

><pIC50 value against TTDS00250>
5.27785844246013

><pIC50 value against TTDC00048>
5.35246744041929

$$$$

  SciTegic03291108522D

 24 27  0  0  0  0            999 V2000
   -1.0571   -1.5480    0.0000 S   0  0
    0.6653   -1.5950    0.0000 O   0  0
   -3.9852    0.7694    0.0000 O   0  0
    2.7233    0.6346    0.0000 O   0  0
   -2.5562   -1.7056    0.0000 N   0  0
   -0.8022    0.5715    0.0000 N   0  0
    0.6653   -0.1661    0.0000 N   0  0
   -1.8417   -0.4681    0.0000 C   0  0
   -1.8417   -1.2931    0.0000 C   0  0
   -1.0571   -0.2131    0.0000 C   0  0
   -0.5722   -0.8806    0.0000 C   0  0
   -3.2707   -0.4681    0.0000 C   0  0
   -3.2707   -1.2931    0.0000 C   0  0
   -2.5562   -0.0556    0.0000 C   0  0
    0.2528   -0.8806    0.0000 C   0  0
   -3.9852   -0.0556    0.0000 C   0  0
   -3.9852   -1.7056    0.0000 C   0  0
   -4.6996   -0.4681    0.0000 C   0  0
   -4.6996   -1.2931    0.0000 C   0  0
    1.4903   -0.1661    0.0000 C   0  0
    1.9028    0.5484    0.0000 C   0  0
    1.5672    1.3021    0.0000 C   0  0
    2.8948    1.4416    0.0000 C   0  0
    2.1803    1.8541    0.0000 C   0  0
  1  9  1  0
  1 11  1  0
  2 15  2  0
  3 16  2  0
  4 21  1  0
  4 23  1  0
  5  9  2  0
  5 13  1  0
  6 10  1  0
  7 15  1  0
  7 20  1  0
  8  9  1  0
  8 10  1  0
  8 14  2  0
 10 11  2  0
 11 15  1  0
 12 13  2  0
 12 14  1  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 17 19  1  0
 18 19  1  0
 20 21  1  0
 21 22  2  0
 22 24  1  0
 23 24  2  0
M  END

><pIC50 value against TTDS00250>
5.20388859453334

><pIC50 value against TTDC00048>
5.47153839448299

$$$$

  SciTegic03291108512D

 22 23  0  0  0  0            999 V2000
   -1.9954    0.8455    0.0000 S   0  0
   -0.0708   -0.2944    0.0000 S   0  0
   -1.8558   -0.4820    0.0000 S   0  0
   -0.2104    1.0331    0.0000 S   0  0
   -3.4635    0.9225    0.0000 S   0  0
    1.3973   -0.3714    0.0000 S   0  0
   -6.3214    0.0975    0.0000 N   0  0
    4.2552    0.4536    0.0000 N   0  0
   -1.4433    0.2324    0.0000 C   0  0
   -0.6229    0.3187    0.0000 C   0  0
   -2.7491    0.5100    0.0000 C   0  0
    0.6828    0.0411    0.0000 C   0  0
   -2.6628   -0.3105    0.0000 C   0  0
    0.5966    0.8616    0.0000 C   0  0
   -3.2759   -0.8625    0.0000 C   0  0
    1.2097    1.4137    0.0000 C   0  0
   -4.1780    0.5100    0.0000 C   0  0
    2.1118    0.0411    0.0000 C   0  0
   -4.8925    0.9225    0.0000 C   0  0
    2.8263   -0.3714    0.0000 C   0  0
   -5.6069    0.5100    0.0000 C   0  0
    3.5407    0.0411    0.0000 C   0  0
  1  9  1  0
  1 11  1  0
  2 10  1  0
  2 12  1  0
  3  9  1  0
  3 13  1  0
  4 10  1  0
  4 14  1  0
  5 11  1  0
  5 17  1  0
  6 12  1  0
  6 18  1  0
  7 21  3  0
  8 22  3  0
  9 10  2  0
 11 13  2  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
M  END

><pIC50 value against TTDS00250>
6.88919100279226

><pIC50 value against TTDC00048>
5.53882835237677

$$$$

  SciTegic03291108482D

 30 34  0  0  0  0            999 V2000
   -3.3259    0.5453    0.0000 O   0  0
   -2.6584    2.6802    0.0000 O   0  0
    1.7146   -0.6153    0.0000 O   0  0
   -1.1432    0.2097    0.0000 N   0  0
   -1.1432    1.8597    0.0000 N   0  0
    2.4291    0.6222    0.0000 N   0  0
    4.5725    0.2097    0.0000 N   0  0
   -1.8577    0.6222    0.0000 C   0  0
   -1.8577    1.4472    0.0000 C   0  0
   -0.4288    0.6222    0.0000 C   0  0
   -0.4288    1.4472    0.0000 C   0  0
   -2.5722    0.2097    0.0000 C   0  0
   -2.5722    1.8597    0.0000 C   0  0
    0.2857    0.2097    0.0000 C   0  0
    1.0002    0.6222    0.0000 C   0  0
    0.2857    1.8597    0.0000 C   0  0
    1.0002    1.4472    0.0000 C   0  0
   -2.6584   -0.6108    0.0000 C   0  0
   -3.3259    1.5242    0.0000 C   0  0
    1.7146    0.2097    0.0000 C   0  0
   -3.8779   -0.0678    0.0000 C   0  0
   -3.4654   -0.7823    0.0000 C   0  0
   -3.4654    2.8517    0.0000 C   0  0
   -3.8779    2.1373    0.0000 C   0  0
    3.1436    0.2097    0.0000 C   0  0
    3.8580    0.6222    0.0000 C   0  0
    3.8580    1.4472    0.0000 C   0  0
    5.2870    0.6222    0.0000 C   0  0
    4.5725    1.8597    0.0000 C   0  0
    5.2870    1.4472    0.0000 C   0  0
  1 12  1  0
  1 21  1  0
  2 13  1  0
  2 23  1  0
  3 20  2  0
  4  8  2  0
  4 10  1  0
  5  9  2  0
  5 11  1  0
  6 20  1  0
  6 25  1  0
  7 26  1  0
  7 28  2  0
  8  9  1  0
  8 12  1  0
  9 13  1  0
 10 11  1  0
 10 14  2  0
 11 16  2  0
 12 18  2  0
 13 19  2  0
 14 15  1  0
 15 17  2  0
 15 20  1  0
 16 17  1  0
 18 22  1  0
 19 24  1  0
 21 22  2  0
 23 24  2  0
 25 26  1  0
 26 27  2  0
 27 29  1  0
 28 30  1  0
 29 30  2  0
M  END

><pIC50 value against TTDS00250>
5.30976792527524

><pIC50 value against TTDC00048>
5.64246376296349

$$$$

  SciTegic03291108562D

 27 30  0  0  0  0            999 V2000
   -1.5256    0.8675    0.0000 S   0  0
    0.5050   -3.3869    0.0000 S   0  0
    0.7350   -1.9349    0.0000 O   0  0
    1.4025    1.0251    0.0000 O   0  0
   -0.4693   -4.8080    0.0000 O   0  0
   -0.7409   -0.2124    0.0000 N   0  0
   -0.0265    1.0251    0.0000 N   0  0
   -1.5256   -0.4674    0.0000 N   0  0
   -0.0265   -1.4499    0.0000 N   0  0
   -0.7409    0.6126    0.0000 C   0  0
   -0.0265   -0.6249    0.0000 C   0  0  3  0  0  0
    0.6880   -0.2124    0.0000 C   0  0
    0.6880    0.6126    0.0000 C   0  0
   -2.0105    0.2001    0.0000 C   0  0
    1.4025   -0.6249    0.0000 C   0  0
    1.4025   -1.4499    0.0000 C   0  0
   -2.8355    0.2001    0.0000 C   0  0
    0.9900   -2.7195    0.0000 C   0  0
    2.0699   -1.9349    0.0000 C   0  0
    1.8150   -2.7195    0.0000 C   0  0
   -3.2480    0.9145    0.0000 C   0  0
    0.8406   -4.1406    0.0000 C   0  0
    0.3557   -4.8080    0.0000 C   0  0
    0.6106   -5.5927    0.0000 C   0  0
   -0.7243   -5.5927    0.0000 C   0  0
   -0.0568   -6.0776    0.0000 C   0  0
   -4.0730    0.9145    0.0000 C   0  0
  1 10  1  0
  1 14  1  0
  2 18  1  0
  2 22  1  0
  3 16  1  0
  3 18  1  0
  4 13  2  0
  5 23  1  0
  5 25  1  0
  6  8  1  0
  6 10  1  0
 11  6  1  4
  7 10  2  0
  7 13  1  0
  8 14  2  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 15  2  0
 14 17  1  0
 15 16  1  0
 16 19  2  0
 17 21  1  0
 18 20  2  0
 19 20  1  0
 21 27  1  0
 22 23  1  0
 23 24  2  0
 24 26  1  0
 25 26  2  0
M  END

><pIC50 value against TTDS00250>
5.57657225212284

><pIC50 value against TTDC00048>
5.49808178155867

$$$$

  SciTegic03291108512D

 21 23  0  0  0  0            999 V2000
   -0.4782   -1.4497    0.0000 S   0  0
    0.3695   -5.2301    0.0000 S   0  0
   -0.3920   -3.9202    0.0000 O   0  0
   -1.1456   -2.6057    0.0000 N   0  0
   -1.6977   -1.9927    0.0000 N   0  0
    0.3225   -2.6827    0.0000 N   0  0
   -0.3920   -2.2702    0.0000 C   0  0
   -1.2852   -1.2782    0.0000 C   0  0
    0.3225   -3.5077    0.0000 C   0  0
   -1.6207   -0.5245    0.0000 C   0  0
   -1.1358    0.1429    0.0000 C   0  0
    1.0370   -4.7452    0.0000 C   0  0
    1.0370   -3.9202    0.0000 C   0  0
    1.7044   -5.2301    0.0000 C   0  0
   -1.4714    0.8966    0.0000 C   0  0
   -0.3153    0.0567    0.0000 C   0  0
    0.6245   -6.0147    0.0000 C   0  0
    1.4495   -6.0147    0.0000 C   0  0
   -0.9864    1.5640    0.0000 C   0  0
    0.1696    0.7241    0.0000 C   0  0
   -0.1660    1.4778    0.0000 C   0  0
  1  7  1  0
  1  8  1  0
  2 12  1  0
  2 17  1  0
  3  9  2  0
  4  5  1  0
  4  7  2  0
  5  8  2  0
  6  7  1  0
  6  9  1  0
  8 10  1  0
  9 13  1  0
 10 11  1  0
 11 15  2  0
 11 16  1  0
 12 13  1  0
 12 14  2  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 17 18  2  0
 19 21  2  0
 20 21  1  0
M  END

><pIC50 value against TTDS00250>
5.76976061238109

><pIC50 value against TTDC00048>
5.28371333356791

$$$$

  SciTegic03291108492D

 16 17  0  0  0  0            999 V2000
    0.6961    2.4750    0.0000 Cl  0  0
   -2.1618    0.8250    0.0000 S   0  0
   -3.5437   -1.7225    0.0000 O   0  0
   -3.5908    0.0000    0.0000 O   0  0
   -2.8763   -1.2375    0.0000 C   0  0
   -2.8763   -0.4125    0.0000 C   0  0
   -1.4474    1.2375    0.0000 C   0  0
   -2.1618    0.0000    0.0000 C   0  0
   -2.2089   -1.7225    0.0000 C   0  0
   -1.4474    2.0625    0.0000 C   0  0
   -0.7329    0.8250    0.0000 C   0  0
   -0.0184    2.0625    0.0000 C   0  0
   -0.7329    2.4750    0.0000 C   0  0
   -0.0184    1.2375    0.0000 C   0  0
   -3.2888   -2.5071    0.0000 C   0  0
   -2.4638   -2.5071    0.0000 C   0  0
  1 12  1  0
  2  7  1  0
  2  8  1  0
  3  5  1  0
  3 15  1  0
  4  6  2  0
  5  6  1  0
  5  9  2  0
  6  8  1  0
  7 10  2  0
  7 11  1  0
  9 16  1  0
 10 13  1  0
 11 14  2  0
 12 13  2  0
 12 14  1  0
 15 16  2  0
M  END

><pIC50 value against TTDS00250>
5.80617997398389

><pIC50 value against TTDC00048>
5.20259395032362

$$$$

  CDK    6/4/10,11:42

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.3464   -6.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3464   -6.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241   -7.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102   -6.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241   -5.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102   -6.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0604   -5.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962   -7.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0604   -4.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962   -5.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822   -6.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -6.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -4.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241   -8.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822   -6.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0604   -7.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926   -4.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962   -8.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3464   -4.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926   -5.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -5.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2065   -4.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0 
  3  2  1  0  0  0  0 
  4  6  2  0  0  0  0 
  5  1  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  1  1  0  0  0  0 
  8  4  1  0  0  0  0 
  9  7  1  0  0  0  0 
 10  6  1  0  0  0  0 
 11 15  1  0  0  0  0 
 12  7  2  0  0  0  0 
 13  9  2  0  0  0  0 
 14  3  2  0  0  0  0 
 15 10  2  0  0  0  0 
 16  2  1  0  0  0  0 
 17 20  2  0  0  0  0 
 18  8  1  0  0  0  0 
 19  9  1  0  0  0  0 
 20 12  1  0  0  0  0 
 21 15  1  0  0  0  0 
 22 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 13 17  1  0  0  0  0 
  8 11  2  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
5.53355124515945

><pIC50 value against TTDC00048>
5.52458151442671

$$$$

  SciTegic03291108512D

 24 25  0  0  0  0            999 V2000
   -3.6634    0.2614    0.0000 S   0  0
    2.0524   -0.5636    0.0000 O   0  0
   -5.0923    2.7364    0.0000 O   0  0
   -2.2344   -0.5636    0.0000 O   0  0
    1.3379   -1.8011    0.0000 O   0  0
   -4.3778    1.4989    0.0000 N   0  0
   -5.0923    0.2614    0.0000 N   0  0
   -1.5199    0.6739    0.0000 N   0  0
   -4.3778    0.6739    0.0000 C   0  0
   -0.8055    0.2614    0.0000 C   0  0
    0.6235   -0.5636    0.0000 C   0  0
   -5.0923    1.9114    0.0000 C   0  0
   -5.8068    0.6739    0.0000 C   0  0
   -5.8068    1.4989    0.0000 C   0  0
   -2.2344    0.2614    0.0000 C   0  0
    1.3379   -0.9761    0.0000 C   0  0
   -0.0910    0.6739    0.0000 C   0  0
   -0.8055   -0.5636    0.0000 C   0  0
    0.6235    0.2614    0.0000 C   0  0
   -0.0910   -0.9761    0.0000 C   0  0
   -2.9489    0.6739    0.0000 C   0  0
   -6.5212    0.2614    0.0000 C   0  0
    2.7669   -0.9761    0.0000 C   0  0
    3.4813   -0.5636    0.0000 C   0  0
  1  9  1  0
  1 21  1  0
  2 16  1  0
  2 23  1  0
  3 12  1  0
  4 15  2  0
  5 16  2  0
  6  9  1  0
  6 12  2  0
  7  9  2  0
  7 13  1  0
  8 10  1  0
  8 15  1  0
 10 17  2  0
 10 18  1  0
 11 16  1  0
 11 19  2  0
 11 20  1  0
 12 14  1  0
 13 14  2  0
 13 22  1  0
 15 21  1  0
 17 19  1  0
 18 20  2  0
 23 24  1  0
M  END

><pIC50 value against TTDS00250>
7.63827216398241

><pIC50 value against TTDC00048>
5.43258313261612

$$$$

  SciTegic12111210002D

 19 20  0  0  0  0            999 V2000
   -1.1458   -0.5000    0.0000 C   0  0
    0.8917   -0.4750    0.0000 C   0  0
   -0.1000   -1.0542    0.0000 S   0  0
   -2.1375   -1.0875    0.0000 C   0  0
    1.8792   -1.0375    0.0000 C   0  0
   -3.1333   -0.5250    0.0000 C   0  0
    2.8792   -0.4500    0.0000 C   0  0
    0.8917    0.6333    0.0000 C   0  0
   -1.1458    0.6458    0.0000 C   0  0
   -3.1333    0.6208    0.0000 C   0  0
    2.8917    0.6833    0.0000 C   0  0
    1.8542    1.2583    0.0000 C   0  0
   -2.1375    1.2083    0.0000 C   0  0
   -4.1250   -1.1375    0.0000 Cl  0  0
    3.8750   -1.0042    0.0000 Cl  0  0
    1.8792   -2.1542    0.0000 O   0  0
   -2.1625   -2.2542    0.0000 O   0  0
   -2.1375    2.3500    0.0000 Cl  0  0
    1.8542    2.3625    0.0000 Cl  0  0
  2  3  1  0
  3  1  1  0
  4  1  1  0
  5  2  2  0
  6  4  2  0
  7  5  1  0
  8  2  1  0
  9  1  2  0
 10 13  2  0
 11 12  1  0
 12  8  2  0
 13  9  1  0
 14  6  1  0
 15  7  1  0
 16  5  1  0
 17  4  1  0
 18 13  1  0
 19 12  1  0
  6 10  1  0
  7 11  2  0
M  END

><pIC50 value against TTDS00250>
5.08899428766965

><pIC50 value against TTDC00048>
5.72150098713475

$$$$

  SciTegic03291108572D

 29 32  0  0  0  0            999 V2000
    1.0847   -3.6643    0.0000 S   0  0
   -1.0117   -6.6242    0.0000 O   0  0
   -2.5269   -4.9787    0.0000 O   0  0
    2.5136   -2.8393    0.0000 O   0  0
    0.3702   -4.9018    0.0000 N   0  0
   -1.0587   -4.0768    0.0000 N   0  0
   -0.3443   -3.6643    0.0000 N   0  0
    1.7991   -1.6018    0.0000 N   0  0
   -0.3443   -5.3143    0.0000 C   0  0
   -1.0587   -4.9018    0.0000 C   0  0
   -0.3443   -6.1393    0.0000 C   0  0
   -1.7732   -5.3143    0.0000 C   0  0
    0.3702   -4.0768    0.0000 C   0  0
    0.3232   -6.6242    0.0000 C   0  0
   -1.8594   -6.1348    0.0000 C   0  0
   -0.7568   -7.4088    0.0000 C   0  0
    0.0682   -7.4088    0.0000 C   0  0
    2.5136   -1.1893    0.0000 C   0  0
   -3.0789   -5.5918    0.0000 C   0  0
   -2.6664   -6.3063    0.0000 C   0  0
    1.0847   -2.8393    0.0000 C   0  0
    1.7991   -2.4268    0.0000 C   0  0
    2.5136   -0.3643    0.0000 C   0  0
    3.2281   -1.6018    0.0000 C   0  0
    3.2281    0.0482    0.0000 C   0  0
    3.9426   -1.1893    0.0000 C   0  0
    3.9426   -0.3643    0.0000 C   0  0
    1.7991    0.0482    0.0000 C   0  0
    3.2281   -2.4268    0.0000 C   0  0
  1 13  1  0
  1 21  1  0
  2 11  1  0
  2 16  1  0
  3 12  1  0
  3 19  1  0
  4 22  2  0
  5  9  2  0
  5 13  1  0
  6  7  1  0
  6 10  2  0
  7 13  2  0
  8 18  1  0
  8 22  1  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 14  2  0
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 14 17  1  0
 15 20  1  0
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 18 23  1  0
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 21 22  1  0
 23 25  2  0
 23 28  1  0
 24 26  1  0
 24 29  1  0
 25 27  1  0
 26 27  2  0
M  END

><pIC50 value against TTDS00250>
5.69849022985397

><pIC50 value against TTDC00048>
5.30769226488865

$$$$

  SciTegic03291108562D

 33 37  0  0  0  0            999 V2000
    4.8787    1.0709    0.0000 F   0  0
    3.7517    1.3729    0.0000 F   0  0
    4.5767   -0.0561    0.0000 F   0  0
   -4.4486    0.5814    0.0000 O   0  0
   -3.7812    2.7164    0.0000 O   0  0
    0.5919   -0.5791    0.0000 O   0  0
   -2.2660    0.2459    0.0000 N   0  0
   -2.2660    1.8959    0.0000 N   0  0
    1.3063    0.6584    0.0000 N   0  0
   -2.9805    0.6584    0.0000 C   0  0
   -2.9805    1.4834    0.0000 C   0  0
   -1.5515    0.6584    0.0000 C   0  0
   -1.5515    1.4834    0.0000 C   0  0
   -3.6950    0.2459    0.0000 C   0  0
   -3.6950    1.8959    0.0000 C   0  0
   -0.1226    0.6584    0.0000 C   0  0
   -0.8371    0.2459    0.0000 C   0  0
   -0.8371    1.8959    0.0000 C   0  0
   -0.1226    1.4834    0.0000 C   0  0
    0.5919    0.2459    0.0000 C   0  0
   -3.7812   -0.5746    0.0000 C   0  0
   -4.4486    1.5603    0.0000 C   0  0
    2.0208    0.2459    0.0000 C   0  0
    3.4498    0.2459    0.0000 C   0  0
   -5.0007   -0.0316    0.0000 C   0  0
   -4.5882   -0.7461    0.0000 C   0  0
    4.1642    0.6584    0.0000 C   0  0
   -4.5882    2.8879    0.0000 C   0  0
   -5.0007    2.1734    0.0000 C   0  0
    2.7353    0.6584    0.0000 C   0  0
    2.0208   -0.5791    0.0000 C   0  0
    3.4498   -0.5791    0.0000 C   0  0
    2.7353   -0.9916    0.0000 C   0  0
  1 27  1  0
  2 27  1  0
  3 27  1  0
  4 14  1  0
  4 25  1  0
  5 15  1  0
  5 28  1  0
  6 20  2  0
  7 10  2  0
  7 12  1  0
  8 11  2  0
  8 13  1  0
  9 20  1  0
  9 23  1  0
 10 11  1  0
 10 14  1  0
 11 15  1  0
 12 13  1  0
 12 17  2  0
 13 18  2  0
 14 21  2  0
 15 22  2  0
 16 17  1  0
 16 19  2  0
 16 20  1  0
 18 19  1  0
 21 26  1  0
 22 29  1  0
 23 30  2  0
 23 31  1  0
 24 27  1  0
 24 30  1  0
 24 32  2  0
 25 26  2  0
 28 29  2  0
 31 33  2  0
 32 33  1  0
M  END

><pIC50 value against TTDS00250>
5.38689324633904

><pIC50 value against TTDC00048>
5.5878269236262

$$$$

          11280715042D 1   1.00000     0.00000     0

 20 23  0     0  0            999 V2000
    2.3625    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8417    1.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8792    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  7  2  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11  5  2  0     0  0
 12  6  2  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15 12  1  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19 20  1  0     0  0
 20 17  2  0     0  0
 15 13  2  0     0  0
  8  4  1  0     0  0
 16 14  2  0     0  0
 18 19  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.63827216398241

><pIC50 value against TTDC00048>
6.39794000867204

$$$$

  SciTegic03291108502D

 30 32  0  0  1  0            999 V2000
    2.2192    1.5438    0.0000 Cl  0  0
   -1.1225    0.5001    0.0000 S   0  0
   -0.1655    2.1166    0.0000 P   0  0
   -0.3791    2.9135    0.0000 O   0  0
    0.6314    2.3301    0.0000 O   0  0
   -0.9624    1.9030    0.0000 O   0  0
   -0.9651   -0.3098    0.0000 O   0  0
   -1.4712   -0.2476    0.0000 O   0  0
    2.0754   -0.0999    0.0000 O   0  0
   -0.7739    1.2478    0.0000 N   0  0
    0.0480    1.3197    0.0000 C   0  0
   -0.0239    0.4978    0.0000 C   0  0
    0.6519    0.0246    0.0000 C   0  0
    0.7957    1.6683    0.0000 C   0  0
    1.3996    0.3733    0.0000 C   0  0
    1.4715    1.1951    0.0000 C   0  0
   -0.7716    0.1492    0.0000 C   0  0
    0.5800   -0.7972    0.0000 C   0  0
   -1.8702    0.8487    0.0000 C   0  0
   -0.8435   -0.6727    0.0000 C   0  0
   -0.1677   -1.1459    0.0000 C   0  0
   -1.1759    3.1270    0.0000 C   0  0
    0.8449    3.1270    0.0000 C   0  0
   -2.5460    0.3755    0.0000 C   0  0
   -1.9421    1.6706    0.0000 C   0  0
   -3.2937    0.7242    0.0000 C   0  0
   -2.6898    2.0193    0.0000 C   0  0
   -1.3895    3.9239    0.0000 C   0  0
    1.6418    3.3405    0.0000 C   0  0
   -3.3656    1.5461    0.0000 C   0  0
  1 16  1  0
  2  7  2  0
  2  8  2  0
  2 10  1  0
  2 19  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  3 11  1  0
  4 22  1  0
  5 23  1  0
  9 15  2  0
 10 11  1  0
 11 12  1  0
 11 14  1  0
 12 13  1  0
 12 17  2  0
 13 15  1  0
 13 18  2  0
 14 16  2  0
 15 16  1  0
 17 20  1  0
 18 21  1  0
 19 24  2  0
 19 25  1  0
 20 21  2  0
 22 28  1  0
 23 29  1  0
 24 26  1  0
 25 27  2  0
 26 30  2  0
 27 30  1  0
M  END

><pIC50 value against TTDS00250>
6.27439955565128

><pIC50 value against TTDC00048>
5.18798933319562

$$$$

  SciTegic03291108512D

 21 23  0  0  0  0            999 V2000
    1.4430   -1.3292    0.0000 O   0  0
    3.9115   -1.9396    0.0000 O   0  0
    2.4825   -1.9396    0.0000 O   0  0
   -2.0870    0.1229    0.0000 O   0  0
    1.2130    0.1229    0.0000 N   0  0
    2.4825   -0.2896    0.0000 C   0  0
    1.6979   -0.5445    0.0000 C   0  0
    2.4825    0.5354    0.0000 C   0  0
    3.1970   -0.7021    0.0000 C   0  0
    1.6979    0.7903    0.0000 C   0  0
    0.3880    0.1229    0.0000 C   0  0
    3.1970    0.9479    0.0000 C   0  0
    3.9115   -0.2896    0.0000 C   0  0
    3.1970   -1.5271    0.0000 C   0  0
    3.9115    0.5354    0.0000 C   0  0
   -0.0245   -0.5916    0.0000 C   0  0
   -0.0245    0.8374    0.0000 C   0  0
   -1.2620    0.1229    0.0000 C   0  0
   -0.8495   -0.5916    0.0000 C   0  0
   -0.8495    0.8374    0.0000 C   0  0
   -2.4995   -0.5916    0.0000 C   0  0
  1  7  2  0
  2 14  2  0
  3 14  1  0
  4 18  1  0
  4 21  1  0
  5  7  1  0
  5 10  1  0
  5 11  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  8 10  1  0
  8 12  2  0
  9 13  1  0
  9 14  1  0
 11 16  2  0
 11 17  1  0
 12 15  1  0
 13 15  2  0
 16 19  1  0
 17 20  2  0
 18 19  2  0
 18 20  1  0
M  END

><pIC50 value against TTDS00250>
6.15255094545376

><pIC50 value against TTDC00048>
5.35321904594512

$$$$

  SciTegic05301215442D

 28 31  0  0  0  0            999 V2000
   -5.0116    2.0672    0.0000 O   0  0
   -7.9157    2.0672    0.0000 O   0  0
   -4.3202    2.2498    0.0000 O   0  0
   -4.3202   -0.2252    0.0000 O   0  0
   -5.7491    0.5998    0.0000 N   0  0
   -5.0347    1.0123    0.0000 N   0  0
   -6.4636    1.8373    0.0000 C   0  0
   -6.0511    3.1068    0.0000 C   0  0
   -6.8761    3.1068    0.0000 C   0  0
   -5.7962    2.3222    0.0000 C   0  0
   -7.1311    2.3222    0.0000 C   0  0
   -6.4636    1.0123    0.0000 C   0  0
   -5.6386    3.8213    0.0000 C   0  0
   -7.2886    3.8213    0.0000 C   0  0
   -3.6057    1.0123    0.0000 C   0  0
   -2.1768    1.0123    0.0000 C   0  0
   -2.1768    1.8373    0.0000 C   0  0
   -3.6057    1.8373    0.0000 C   0  0
   -4.3202    0.5998    0.0000 C   0  0
   -2.8913    0.5998    0.0000 C   0  0
   -6.0511    4.5357    0.0000 C   0  0
   -6.8761    4.5357    0.0000 C   0  0
   -2.8913    2.2498    0.0000 C   0  0
   -7.1781    0.5998    0.0000 C   0  0
   -1.4623    0.5998    0.0000 C   0  0
   -1.4623    2.2498    0.0000 C   0  0
   -0.7479    1.0123    0.0000 C   0  0
   -0.7479    1.8373    0.0000 C   0  0
  1 10  2  0
  2 11  2  0
  3 18  1  0
  4 19  2  0
  5  6  1  0
  5 12  2  0
  6 19  1  0
  7 10  1  0
  7 11  1  0
  7 12  1  0
  8  9  1  0
  8 10  1  0
  8 13  2  0
  9 11  1  0
  9 14  2  0
 12 24  1  0
 13 21  1  0
 14 22  1  0
 15 18  1  0
 15 19  1  0
 15 20  2  0
 16 17  1  0
 16 20  1  0
 16 25  2  0
 17 23  1  0
 17 26  2  0
 18 23  2  0
 21 22  2  0
 25 27  1  0
 26 28  1  0
 27 28  2  0
M  END

><pIC50 value against TTDS00250>
7.23052718395225

><pIC50 value against TTDC00048>
5.67622065866128

$$$$

  SciTegic03291108552D

 34 38  0  0  0  0            999 V2000
   -1.4144    3.1779    0.0000 O   0  0
   -2.2151    6.8859    0.0000 O   0  0
    0.0146    3.1779    0.0000 O   0  0
   -1.3281   -2.5926    0.0000 O   0  0
   -2.8433   -1.7721    0.0000 O   0  0
   -2.8433    2.3529    0.0000 O   0  0
   -0.6999    6.0654    0.0000 N   0  0
   -2.1288   -0.5346    0.0000 N   0  0
   -2.1288    1.1154    0.0000 N   0  0
    0.0146    4.8279    0.0000 C   0  0
   -0.6999    4.4154    0.0000 C   0  0
    0.0146    5.6529    0.0000 C   0  0
   -1.4144    5.6529    0.0000 C   0  0
   -1.4144    4.8279    0.0000 C   0  0
   -0.6999    3.5904    0.0000 C   0  0
   -2.1288    6.0654    0.0000 C   0  0
    0.7291    4.4154    0.0000 C   0  0
    0.7291    6.0654    0.0000 C   0  0
   -2.1288   -1.3596    0.0000 C   0  0
   -2.8825    5.7298    0.0000 C   0  0
    1.4435    4.8279    0.0000 C   0  0
   -2.1288    1.9404    0.0000 C   0  0
   -1.4144   -1.7721    0.0000 C   0  0
    1.4435    5.6529    0.0000 C   0  0
   -1.4144    2.3529    0.0000 C   0  0
   -2.8433   -0.1221    0.0000 C   0  0
   -1.4144   -0.1221    0.0000 C   0  0
   -2.8433    0.7029    0.0000 C   0  0
   -1.4144    0.7029    0.0000 C   0  0
   -3.0220    7.0574    0.0000 C   0  0
   -3.4345    6.3429    0.0000 C   0  0
   -0.6607   -1.4365    0.0000 C   0  0
   -0.5211   -2.7641    0.0000 C   0  0
   -0.1086   -2.0496    0.0000 C   0  0
  1 15  1  0
  1 25  1  0
  2 16  1  0
  2 30  1  0
  3 15  2  0
  4 23  1  0
  4 33  1  0
  5 19  2  0
  6 22  2  0
  7 12  1  0
  7 13  2  0
  8 19  1  0
  8 26  1  0
  8 27  1  0
  9 22  1  0
  9 28  1  0
  9 29  1  0
 10 11  1  0
 10 12  1  0
 10 17  2  0
 11 14  2  0
 11 15  1  0
 12 18  2  0
 13 14  1  0
 13 16  1  0
 16 20  2  0
 17 21  1  0
 18 24  1  0
 19 23  1  0
 20 31  1  0
 21 24  2  0
 22 25  1  0
 23 32  2  0
 26 28  1  0
 27 29  1  0
 30 31  2  0
 32 34  1  0
 33 34  2  0
M  END

><pIC50 value against TTDS00250>
5.80617997398389

><pIC50 value against TTDC00048>
5.40185943938403

$$$$

  SciTegic03291108572D

 24 27  0  0  1  0            999 V2000
    0.5034   -1.1519    0.0000 O   0  0
   -2.7950   -1.0488    0.0000 O   0  0
   -1.5804   -1.8016    0.0000 O   0  0
    3.4118   -0.5279    0.0000 O   0  0
   -0.7112   -0.3991    0.0000 N   0  0
    1.7626   -0.4764    0.0000 N   0  0
   -0.2766    0.3021    0.0000 C   0  0
   -0.6666    1.0291    0.0000 C   0  0
   -1.4912    1.0549    0.0000 C   0  0
   -1.9258    0.3537    0.0000 C   0  0
    0.5480    0.2764    0.0000 C   0  0
   -1.5358   -0.3733    0.0000 C   0  0
    0.9380   -0.4506    0.0000 C   0  0
   -0.2320    1.7304    0.0000 C   0  0
   -2.0238    1.6849    0.0000 C   0  0
   -2.7270    0.5503    0.0000 C   0  0
    0.9826    0.9776    0.0000 C   0  0
   -1.9704   -1.0746    0.0000 C   0  0
   -2.7876    1.3731    0.0000 C   0  0
    0.5926    1.7046    0.0000 C   0  0
    2.1526   -1.2034    0.0000 C   0  0
    2.1972    0.2248    0.0000 C   0  0
    2.9772   -1.2292    0.0000 C   0  0
    3.0218    0.1991    0.0000 C   0  0
  1 13  2  0
  2 18  2  0
  3 18  1  0
  4 23  1  0
  4 24  1  0
  5  7  1  0
  5 12  1  0
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 14 20  2  0
 15 19  2  0
 16 19  1  0
 17 20  1  0
 21 23  1  0
 22 24  1  0
M  END

><pIC50 value against TTDS00250>
7.39050130616691

><pIC50 value against TTDC00048>
5.55583529068562

$$$$

  SciTegic03291108552D

 33 37  0  0  0  0            999 V2000
   -1.8318   -1.0677    0.0000 O   0  0
   -0.7922   -1.6781    0.0000 O   0  0
    2.1127   -4.2256    0.0000 O   0  0
    3.4946   -2.5031    0.0000 O   0  0
   -5.3618    0.3844    0.0000 O   0  0
   -2.0618    0.3844    0.0000 N   0  0
    0.6367   -1.6781    0.0000 N   0  0
    2.0657   -2.5031    0.0000 N   0  0
   -0.7922   -0.0281    0.0000 C   0  0
   -1.5768   -0.2831    0.0000 C   0  0
   -0.7922    0.7969    0.0000 C   0  0
   -0.0777   -0.4406    0.0000 C   0  0
   -1.5768    1.0518    0.0000 C   0  0
   -0.0777   -1.2656    0.0000 C   0  0
   -2.8868    0.3844    0.0000 C   0  0
   -0.0777    1.2094    0.0000 C   0  0
    0.6367   -0.0281    0.0000 C   0  0
    0.6367    0.7969    0.0000 C   0  0
   -3.2993   -0.3301    0.0000 C   0  0
   -3.2993    1.0988    0.0000 C   0  0
    1.3512   -1.2656    0.0000 C   0  0
    0.6367   -2.5031    0.0000 C   0  0
    2.7801   -2.9156    0.0000 C   0  0
    2.0657   -1.6781    0.0000 C   0  0
    1.3512   -2.9156    0.0000 C   0  0
    2.7801   -3.7406    0.0000 C   0  0
   -4.1243   -0.3301    0.0000 C   0  0
   -4.1243    1.0988    0.0000 C   0  0
   -4.5368    0.3844    0.0000 C   0  0
    3.4476   -4.2256    0.0000 C   0  0
    2.3676   -5.0102    0.0000 C   0  0
    3.1926   -5.0102    0.0000 C   0  0
   -5.7743   -0.3301    0.0000 C   0  0
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  2 14  2  0
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  4 23  2  0
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  7 21  1  0
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  8 25  1  0
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 22 25  1  0
 23 26  1  0
 26 30  2  0
 27 29  2  0
 28 29  1  0
 30 32  1  0
 31 32  2  0
M  END

><pIC50 value against TTDS00250>
5.22231441810142

><pIC50 value against TTDC00048>
5.50916841419493

$$$$

  SciTegic03291108532D

 31 34  0  0  1  0            999 V2000
   -2.6145    0.3602    0.0000 O   0  0
    0.2434   -1.2898    0.0000 O   0  0
   -2.6145   -1.2898    0.0000 O   0  0
   -1.1856   -2.1148    0.0000 O   0  0
   -0.4711    1.5977    0.0000 N   0  0
   -4.0434    1.1852    0.0000 N   0  0
    0.2434    0.3602    0.0000 N   0  0
   -1.9000    1.5977    0.0000 C   0  0
   -1.1856    1.1852    0.0000 C   0  0
   -2.6145    1.1852    0.0000 C   0  0
   -1.1856    0.3602    0.0000 C   0  0
   -3.3290    1.5977    0.0000 C   0  0
   -3.3290    2.4227    0.0000 C   0  0
   -1.9000    2.4227    0.0000 C   0  0
   -0.4711   -0.0523    0.0000 C   0  0
   -1.9000   -0.0523    0.0000 C   0  0
   -0.4711   -0.8773    0.0000 C   0  0
   -1.9000   -0.8773    0.0000 C   0  0
   -1.1856   -1.2898    0.0000 C   0  0
   -2.6145    2.8352    0.0000 C   0  0
   -4.0434    2.8352    0.0000 C   0  0
    0.2434    1.1852    0.0000 C   0  0
   -4.7579    1.5977    0.0000 C   0  0
   -4.7579    2.4227    0.0000 C   0  0
    0.9579    1.5977    0.0000 C   0  0
   -5.4724    1.1852    0.0000 C   0  0
    0.9579   -0.0523    0.0000 C   0  0
    1.6723    1.1852    0.0000 C   0  0
    0.2434   -2.1148    0.0000 C   0  0
   -2.6145   -2.1148    0.0000 C   0  0
    1.6723    0.3602    0.0000 C   0  0
  1 10  1  0
  2 17  1  0
  2 29  1  0
  3 18  1  0
  3 30  1  0
  4 19  1  0
  5  9  1  0
  5 22  1  0
  6 12  1  0
  6 23  2  0
  7 22  1  0
  7 27  2  0
  8  9  1  0
  8 10  1  0
  8 14  2  0
  9 11  1  0
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 14 20  1  0
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 18 19  1  0
 21 24  2  0
 22 25  2  0
 23 24  1  0
 23 26  1  0
 25 28  1  0
 27 31  1  0
 28 31  2  0
M  END

><pIC50 value against TTDS00250>
5.5045652905512

><pIC50 value against TTDC00048>
6.10464027207258

$$$$

  SciTegic03291108522D

 31 35  0  0  0  0            999 V2000
   -3.9580    0.8584    0.0000 O   0  0
   -3.2905    2.9933    0.0000 O   0  0
    1.0825   -0.3022    0.0000 O   0  0
   -1.7753    0.5228    0.0000 N   0  0
   -1.7753    2.1728    0.0000 N   0  0
    1.7970    0.9353    0.0000 N   0  0
   -2.4898    0.9353    0.0000 C   0  0
   -2.4898    1.7603    0.0000 C   0  0
   -1.0609    0.9353    0.0000 C   0  0
   -1.0609    1.7603    0.0000 C   0  0
   -3.2043    0.5228    0.0000 C   0  0
   -3.2043    2.1728    0.0000 C   0  0
   -0.3464    0.5228    0.0000 C   0  0
    0.3681    0.9353    0.0000 C   0  0
   -0.3464    2.1728    0.0000 C   0  0
    0.3681    1.7603    0.0000 C   0  0
   -3.2905   -0.2977    0.0000 C   0  0
   -3.9580    1.8372    0.0000 C   0  0
    1.0825    0.5228    0.0000 C   0  0
   -4.5100    0.2453    0.0000 C   0  0
   -4.0975   -0.4692    0.0000 C   0  0
   -4.0975    3.1648    0.0000 C   0  0
   -4.5100    2.4503    0.0000 C   0  0
    2.5115    0.5228    0.0000 C   0  0
    3.2260    0.9353    0.0000 C   0  0
    3.9404    0.5228    0.0000 C   0  0
    4.6549    0.9353    0.0000 C   0  0
    3.9404   -0.3022    0.0000 C   0  0
    5.3694    0.5228    0.0000 C   0  0
    4.6549   -0.7147    0.0000 C   0  0
    5.3694   -0.3022    0.0000 C   0  0
  1 11  1  0
  1 20  1  0
  2 12  1  0
  2 22  1  0
  3 19  2  0
  4  7  2  0
  4  9  1  0
  5  8  2  0
  5 10  1  0
  6 19  1  0
  6 24  1  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  2  0
 10 15  2  0
 11 17  2  0
 12 18  2  0
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 14 19  1  0
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 17 21  1  0
 18 23  1  0
 20 21  2  0
 22 23  2  0
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 25 26  1  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 28 30  2  0
 29 31  2  0
 30 31  1  0
M  END

><pIC50 value against TTDS00250>
5.58670768941503

><pIC50 value against TTDC00048>
5.5000674829618

$$$$

  SciTegic03291108502D

 22 24  0  0  0  0            999 V2000
    2.2423    0.4640    0.0000 S   0  0
    0.8555    2.6937    0.0000 S   0  0
    1.1804   -1.8270    0.0000 O   0  0
    2.5394   -2.2686    0.0000 O   0  0
   -0.3051    0.5111    0.0000 O   0  0
    0.9324   -0.2034    0.0000 N   0  0
    2.2423   -0.8709    0.0000 C   0  0
    3.0270   -0.6159    0.0000 C   0  0
    1.7574   -0.2034    0.0000 C   0  0
    3.0270    0.2091    0.0000 C   0  0
    1.9874   -1.6555    0.0000 C   0  0
    3.7414   -1.0284    0.0000 C   0  0
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    0.5199    0.5111    0.0000 C   0  0
    4.4559   -0.6159    0.0000 C   0  0
    4.4559    0.2091    0.0000 C   0  0
    0.9324    1.2255    0.0000 C   0  0
    0.5199    1.9400    0.0000 C   0  0
   -0.3006    2.0262    0.0000 C   0  0
    0.6284   -1.2139    0.0000 C   0  0
    0.2424    3.2457    0.0000 C   0  0
   -0.4721    2.8332    0.0000 C   0  0
  1  9  1  0
  1 10  1  0
  2 18  1  0
  2 21  1  0
  3 11  1  0
  3 20  1  0
  4 11  2  0
  5 14  2  0
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  7 11  1  0
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 10 13  1  0
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 13 16  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 18 19  2  0
 19 22  1  0
 21 22  2  0
M  END

><pIC50 value against TTDS00250>
5.34579649610867

><pIC50 value against TTDC00048>
5.47543132575963

$$$$

  SciTegic02161214002D

 29 32  0  0  0  0            999 V2000
   -1.3386   -2.0722    0.0000 O   0  0
   -2.4185   -4.6516    0.0000 O   0  0
   -0.0441   -3.8963    0.0000 O   0  0
   -3.9539   -0.8235    0.0000 O   0  0
   -2.6117    2.1912    0.0000 O   0  0
   -2.6485   -1.4047    0.0000 N   0  0
   -3.9877   -3.3667    0.0000 N   0  0
   -1.7511   -3.3417    0.0000 C   0  0
   -1.0836   -2.8568    0.0000 C   0  0
   -2.4185   -2.8568    0.0000 C   0  0
   -2.1636   -2.0722    0.0000 C   0  0
   -1.7511   -4.1667    0.0000 C   0  0
   -0.2990   -3.1117    0.0000 C   0  0
   -3.2031   -3.1117    0.0000 C   0  0
   -1.0836   -4.6516    0.0000 C   0  0
    0.3684   -2.6268    0.0000 C   0  0
   -2.3129   -0.6510    0.0000 C   0  0
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   -2.1636   -5.4362    0.0000 C   0  0
   -1.3386   -5.4362    0.0000 C   0  0
    0.7809   -3.8963    0.0000 C   0  0
    1.0359   -3.1117    0.0000 C   0  0
   -3.6183   -0.0698    0.0000 C   0  0
   -2.4623    0.7701    0.0000 C   0  0
   -2.9472    1.4375    0.0000 C   0  0
   -4.1033    0.5976    0.0000 C   0  0
   -3.7677    1.3513    0.0000 C   0  0
   -4.7744   -0.9097    0.0000 C   0  0
   -3.0966    2.8586    0.0000 C   0  0
  1  9  1  0
  1 11  1  0
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  3 13  1  0
  3 21  1  0
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 17 18  1  0
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 18 24  2  0
 19 20  2  0
 21 22  2  0
 23 26  2  0
 24 25  1  0
 25 27  2  0
 26 27  1  0
M  END

><pIC50 value against TTDS00250>
5.18906819922372

><pIC50 value against TTDC00048>
5.16249574503095

$$$$

  SciTegic03291108582D

 18 19  0  0  0  0            999 V2000
    0.5600    2.8574    0.0000 S   0  0
   -0.6730    2.0567    0.0000 S   0  0
    1.9801    3.2379    0.0000 O   0  0
    0.7858   -1.0945    0.0000 O   0  0
    0.6996    1.5298    0.0000 N   0  0
    1.4532    1.8654    0.0000 C   0  0
    1.3670    2.6859    0.0000 C   0  0
    0.1475    2.1429    0.0000 C   0  0
    2.1677    1.4529    0.0000 C   0  0
    2.1677    0.6279    0.0000 C   0  0
    1.4532   -0.6096    0.0000 C   0  0
    1.4532    0.2154    0.0000 C   0  0
   -1.0085    1.3030    0.0000 C   0  0
    2.1207   -1.0945    0.0000 C   0  0
    1.0407   -1.8792    0.0000 C   0  0
    1.8657   -1.8792    0.0000 C   0  0
   -1.8290    1.2168    0.0000 C   0  0
   -2.1646    0.4631    0.0000 C   0  0
  1  7  1  0
  1  8  1  0
  2  8  1  0
  2 13  1  0
  3  7  2  0
  4 11  1  0
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  5  6  1  0
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 10 12  2  0
 11 12  1  0
 11 14  2  0
 13 17  1  0
 14 16  1  0
 15 16  2  0
 17 18  1  0
M  END

><pIC50 value against TTDS00250>
5.01296597735887

><pIC50 value against TTDC00048>
5.40100828932048

$$$$

  SciTegic03291108472D

 20 22  0  0  0  0            999 V2000
    2.7314    0.1360    0.0000 S   0  0
   -0.3009    0.8505    0.0000 O   0  0
    1.4215    0.8975    0.0000 O   0  0
    2.7314   -1.1989    0.0000 N   0  0
    1.4215   -0.5314    0.0000 N   0  0
   -1.0855   -0.2295    0.0000 N   0  0
    3.5161   -0.9439    0.0000 C   0  0
    3.5161   -0.1189    0.0000 C   0  0
    2.2465   -0.5314    0.0000 C   0  0
    0.1840    0.1830    0.0000 C   0  0
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    4.2305   -1.3564    0.0000 C   0  0
   -0.3009   -0.4844    0.0000 C   0  0
   -1.0855    0.5955    0.0000 C   0  0
    4.2305    0.2936    0.0000 C   0  0
    4.9450   -0.9439    0.0000 C   0  0
    4.9450   -0.1189    0.0000 C   0  0
   -0.0460   -1.2690    0.0000 C   0  0
    4.2305   -2.1814    0.0000 C   0  0
   -1.7530    1.0805    0.0000 C   0  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 14  1  0
  3 11  2  0
  4  7  1  0
  4  9  2  0
  5  9  1  0
  5 11  1  0
  6 13  1  0
  6 14  2  0
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 10 11  1  0
 10 13  2  0
 12 16  1  0
 12 19  1  0
 13 18  1  0
 14 20  1  0
 15 17  1  0
 16 17  2  0
M  END

><pIC50 value against TTDS00250>
6.23069420471793

><pIC50 value against TTDC00048>
5.47378857807733

$$$$

  SciTegic03291108482D

 20 23  0  0  0  0            999 V2000
    1.1908   -0.6917    0.0000 O   0  0
    1.4207    2.0952    0.0000 O   0  0
   -0.6041    0.6432    0.0000 O   0  0
    2.6898   -0.8493    0.0000 N   0  0
    3.4043    0.3882    0.0000 N   0  0
    2.6898    1.6257    0.0000 N   0  0
    1.1908    0.6432    0.0000 C   0  0
    1.9754    0.3882    0.0000 C   0  0
    0.7058   -0.0243    0.0000 C   0  0
    1.9754   -0.4368    0.0000 C   0  0
    0.9358    1.4278    0.0000 C   0  0
    2.6898    0.8007    0.0000 C   0  0
   -0.1192   -0.0243    0.0000 C   0  0
    0.1512    1.6827    0.0000 C   0  0
   -0.6041   -0.6917    0.0000 C   0  0
    3.4043   -0.4368    0.0000 C   0  0
    0.9358    2.7627    0.0000 C   0  0
    0.1512    2.5077    0.0000 C   0  0
   -1.3887    0.3882    0.0000 C   0  0
   -1.3887   -0.4368    0.0000 C   0  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 17  1  0
  3 13  1  0
  3 19  1  0
  4 10  1  0
  4 16  2  0
  5 12  2  0
  5 16  1  0
  6 12  1  0
  7  8  1  0
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  7 11  1  0
  8 10  2  0
  8 12  1  0
  9 13  1  0
 11 14  2  0
 13 15  2  0
 14 18  1  0
 15 20  1  0
 17 18  2  0
 19 20  2  0
M  END

><pIC50 value against TTDS00250>
5.46830711790777

><pIC50 value against TTDC00048>
5.38467706470329

$$$$

  SciTegic03291108522D

 23 25  0  0  0  0            999 V2000
   -2.3594   -0.4053    0.0000 S   0  0
   -4.5421   -4.1857    0.0000 S   0  0
   -2.4457   -2.8758    0.0000 O   0  0
    2.0650    0.8648    0.0000 O   0  0
   -1.1400   -0.9483    0.0000 N   0  0
   -1.6920   -1.5614    0.0000 N   0  0
   -3.1601   -1.6383    0.0000 N   0  0
   -1.5525   -0.2338    0.0000 C   0  0
   -2.4457   -1.2258    0.0000 C   0  0
   -1.2169    0.5199    0.0000 C   0  0
   -0.3964    0.6061    0.0000 C   0  0
   -3.1601   -2.4633    0.0000 C   0  0
   -3.8746   -3.7008    0.0000 C   0  0
   -3.8746   -2.8758    0.0000 C   0  0
   -0.0609    1.3598    0.0000 C   0  0
    0.0885   -0.0613    0.0000 C   0  0
    1.2445    0.7786    0.0000 C   0  0
    0.7596    1.4460    0.0000 C   0  0
    0.9090    0.0249    0.0000 C   0  0
   -3.2072   -4.1857    0.0000 C   0  0
   -4.2871   -4.9703    0.0000 C   0  0
   -3.4621   -4.9703    0.0000 C   0  0
    2.4006    1.6185    0.0000 C   0  0
  1  8  1  0
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  6  9  2  0
  7  9  1  0
  7 12  1  0
  8 10  1  0
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 15 18  1  0
 16 19  2  0
 17 18  2  0
 17 19  1  0
 20 22  1  0
 21 22  2  0
M  END

><pIC50 value against TTDS00250>
7.13952769440071

><pIC50 value against TTDC00048>
5.79806852166729

$$$$

  SciTegic03291108522D

 30 34  0  0  0  0            999 V2000
   -2.8734    1.3290    0.0000 O   0  0
   -2.2059    3.4639    0.0000 O   0  0
    2.8816    1.4060    0.0000 O   0  0
   -0.6908    0.9935    0.0000 N   0  0
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    2.1671    0.9935    0.0000 C   0  0
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   -3.0129    0.0015    0.0000 C   0  0
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   -3.4254    2.9210    0.0000 C   0  0
    2.8816   -0.2440    0.0000 C   0  0
    2.8816   -1.0690    0.0000 C   0  0
    3.5961   -1.4815    0.0000 C   0  0
    2.1671   -1.4815    0.0000 C   0  0
    3.5961   -2.3065    0.0000 C   0  0
    2.1671   -2.3065    0.0000 C   0  0
    2.8816   -2.7190    0.0000 C   0  0
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  1 20  1  0
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  6 24  1  0
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 27 29  2  0
 28 30  2  0
 29 30  1  0
M  END

><pIC50 value against TTDS00250>
7.63827216398241

><pIC50 value against TTDC00048>
5.37069396903159

$$$$

  SciTegic03291108502D

 36 41  0  0  0  0            999 V2000
   -3.4361   -1.8409    0.0000 O   0  0
   -0.5782    0.6341    0.0000 O   0  0
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   -4.9352    2.9516    0.0000 O   0  0
   -0.5782   -1.8409    0.0000 N   0  0
   -2.7216   -3.0784    0.0000 N   0  0
   -1.2927   -3.0784    0.0000 N   0  0
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   -2.0071    0.6341    0.0000 N   0  0
    2.2797   -1.8409    0.0000 N   0  0
   -1.2927   -2.2534    0.0000 C   0  0
   -2.0071   -1.8409    0.0000 C   0  0
   -2.7216   -2.2534    0.0000 C   0  0
   -0.5782   -1.0159    0.0000 C   0  0  3  0  0  0
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   -3.4361    3.1091    0.0000 C   0  0
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  1 13  2  0
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 14  5  1  4
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 30 35  1  0
 32 33  1  0
 35 36  2  0
M  END

><pIC50 value against TTDS00250>
5.26109899697569

><pIC50 value against TTDC00048>
5.36645892776846

$$$$

  SciTegic03291108522D

 25 28  0  0  0  0            999 V2000
    7.3768   -4.3258    0.0000 S   0  0
    3.0464   -4.1411    0.0000 O   0  0
    7.9273   -1.9159    0.0000 O   0  0
   11.6690   -1.3743    0.0000 O   0  0
    6.9393   -3.0646    0.0000 N   0  0
    8.3956   -3.2659    0.0000 N   0  0
    6.2816   -3.5626    0.0000 C   0  0
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   10.2657   -1.1048    0.0000 C   0  0
   10.7340   -2.4548    0.0000 C   0  0
    2.4824   -3.5390    0.0000 C   0  0
   11.8246   -0.5641    0.0000 C   0  0
  1  9  1  0
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 18 20  1  0
 19 22  1  0
 20 23  2  0
 21 22  2  0
 21 23  1  0
M  END

><pIC50 value against TTDS00250>
7.63827216398241

><pIC50 value against TTDC00048>
5.4257580914751

$$$$

  SciTegic03291108522D

 27 30  0  0  0  0            999 V2000
    1.0483   -0.8493    0.0000 S   0  0
   -1.0481   -3.8092    0.0000 O   0  0
   -2.5633   -2.1638    0.0000 O   0  0
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 20 21  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
M  END

><pIC50 value against TTDS00250>
7.63827216398241

><pIC50 value against TTDC00048>
5.50658075380013

$$$$

  SciTegic02161213592D

 23 26  0  0  0  0            999 V2000
    2.1071    1.9622    0.0000 Br  0  0
   -0.7721   -0.1341    0.0000 S   0  0
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   -2.1589   -0.9349    0.0000 C   0  0
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 15 17  2  0
 16 20  1  0
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 18 22  1  0
 19 21  2  0
 19 23  1  0
 20 22  2  0
M  END

><pIC50 value against TTDS00250>
7.21415467159438

><pIC50 value against TTDC00048>
5.49689154032187

$$$$
