
  SciTegic01161211262D

 35 39  0  0  0  0            999 V2000
   -2.9543  -21.6625    0.0000 C   0  0
   -2.9555  -22.4907    0.0000 C   0  0
   -2.2400  -22.9040    0.0000 C   0  0
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   -1.5257  -21.6589    0.0000 C   0  0
   -2.2418  -21.2494    0.0000 C   0  0
   -0.8121  -21.2433    0.0000 O   0  0
   -0.0954  -21.6535    0.0000 C   0  0
   -0.0956  -22.4770    0.0000 C   0  0
    0.6203  -22.8871    0.0000 C   0  0
    1.3349  -22.4714    0.0000 C   0  0
    0.6126  -21.2350    0.0000 C   0  0
    1.3272  -21.6417    0.0000 C   0  0
    2.0346  -21.2263    0.0000 C   0  0
    2.0286  -20.4044    0.0000 C   0  0
    1.3094  -19.9996    0.0000 C   0  0
    0.6049  -20.4173    0.0000 C   0  0
   -2.2471  -20.4264    0.0000 C   0  0
   -1.5315  -20.0120    0.0000 C   0  0
   -1.5336  -19.1870    0.0000 C   0  0
   -2.2506  -18.7754    0.0000 N   0  0
   -2.9668  -19.1950    0.0000 C   0  0
   -2.9612  -20.0185    0.0000 N   0  0
    2.1187  -22.7334    0.0000 N   0  0
    2.8312  -22.3172    0.0000 C   0  0
   -3.6847  -18.7867    0.0000 N   0  0
   -4.3971  -19.2043    0.0000 C   0  0
    3.5484  -22.7266    0.0000 N   0  0
    2.8271  -21.4915    0.0000 O   0  0
    4.2615  -22.3101    0.0000 C   0  0
    4.9764  -22.7206    0.0000 C   0  0
    5.6891  -22.3048    0.0000 C   0  0
    5.6854  -21.4781    0.0000 C   0  0
    4.9631  -21.0690    0.0000 C   0  0
    4.2535  -21.4871    0.0000 C   0  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
  5  6  2  0
 22 26  1  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 25 28  1  0
  1  2  2  0
 25 29  2  0
 13 14  2  0
 28 30  1  0
  5  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 15 16  2  0
 33 34  1  0
  7  8  1  0
 34 35  2  0
 35 30  1  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDC00161>
8.30102999566398

$$$$

  CDK    6/4/10,11:41

 39 44  0  0  0  0  0  0  0  0999 V2000
    4.1944   -8.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -9.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081  -10.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063   -8.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216   -8.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6224   -9.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377  -10.2091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527   -9.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480   -8.9644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -8.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784  -10.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -9.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -8.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -7.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277   -7.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400   -7.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7382   -6.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0294   -6.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1701   -6.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9260   -6.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509   -5.2495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0567   -5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4733   -5.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2978   -5.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7067   -5.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2851   -4.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4619   -4.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495  -10.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206  -10.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005  -10.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054  -11.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914  -11.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275  -11.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217  -11.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDC00161>
7.26760624017703

$$$$

          08180812492D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    0.0076  -32.0161    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0062  -32.8441    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7156  -33.2548    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7137  -31.6009    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4327  -32.0121    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4338  -32.8398    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1506  -33.2488    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8669  -32.8356    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8619  -32.0047    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1445  -31.5951    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7082  -31.6017    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7097  -33.2534    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4245  -32.8420    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4233  -32.0173    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1398  -30.7697    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8529  -30.3552    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5661  -30.7653    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5518  -29.1146    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8422  -29.5352    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2746  -29.5253    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2749  -30.3499    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9887  -30.7578    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6981  -30.3468    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6937  -29.5191    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9838  -29.1103    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9799  -28.2849    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6888  -27.8711    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625  -27.8780    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6847  -27.0457    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3982  -26.6273    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3942  -25.8020    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1076  -25.3881    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1036  -24.5628    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  1 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 26 28  2  0     0  0
  3  6  2  0     0  0
 27 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 10 15  1  0     0  0
 31 32  1  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.38

><pIC50 value against TTDC00161>
5.08092190762393

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   16.5452  -16.7384    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8304  -17.1506    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8317  -17.9748    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5475  -18.3867    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2635  -17.9683    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2587  -17.1454    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1179  -18.3884    0.0000 C   0  0  3  0  0  0           0  0  0
   14.4028  -17.9770    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1191  -19.2134    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5434  -15.9134    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2569  -15.4993    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8280  -15.5026    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8261  -14.6776    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2569  -10.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2557  -11.7982    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9706  -12.2110    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6870  -11.7977    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6841  -10.9672    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9688  -10.5580    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9722  -13.0338    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2560  -13.4456    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2555  -14.2698    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9704  -14.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6873  -14.2665    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6844  -13.4437    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3978  -13.0294    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1133  -13.4401    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1118  -14.2636    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5409  -14.2599    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5361  -13.4306    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8209  -13.0237    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8149  -12.1987    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5423  -10.5585    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5421   -9.7335    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  5  1  0     0  0
  1 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  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 16 20  1  0     0  0
  6  1  1  0     0  0
 25 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  2  0     0  0
 28 13  1  0     0  0
  3  7  1  0     0  0
 13 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  3  4  2  0     0  0
 30 31  2  0     0  0
 31 27  1  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
  7  8  1  0     0  0
 14 33  1  0     0  0
 16 17  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.74472749489669

><pIC50 value against TTDC00161>
9

$$$$

  SciTegic01161211252D

 38 44  0  0  0  0            999 V2000
    9.7676  -10.0673    0.0000 C   0  0
    9.3460  -10.7715    0.0000 C   0  0
    9.7409  -11.4911    0.0000 C   0  0
   10.5658  -11.5066    0.0000 C   0  0
    8.1140  -10.0596    0.0000 C   0  0
    8.5214  -10.7794    0.0000 C   0  0
    3.7583   -9.0875    0.0000 C   0  0
    3.7583   -9.9125    0.0000 C   0  0
    4.4704  -10.3208    0.0000 O   0  0
    5.1824   -9.9125    0.0000 C   0  0
    5.1824   -9.0875    0.0000 C   0  0
    4.4704   -8.6708    0.0000 C   0  0
    5.8962  -10.3260    0.0000 C   0  0
    5.8919  -11.1511    0.0000 C   0  0
    6.6049  -11.5645    0.0000 C   0  0
    6.6059   -9.9140    0.0000 C   0  0
    7.3195  -10.3237    0.0000 C   0  0
    7.3243  -11.1575    0.0000 C   0  0
    8.1195  -11.4093    0.0000 N   0  0
   11.1474   -9.4753    0.0000 C   0  0
   10.5888  -10.0833    0.0000 C   0  0
   10.9957  -10.8025    0.0000 C   0  0
   11.8054  -10.6363    0.0000 N   0  0
   11.8961   -9.8149    0.0000 N   0  0
   12.6131   -9.4068    0.0000 C   0  0
    8.5327   -9.3482    0.0000 C   0  0
    9.3581   -9.3586    0.0000 C   0  0
    9.6230   -8.5768    0.0000 C   0  0
    8.9614   -8.0832    0.0000 N   0  0
    8.2876   -8.5600    0.0000 C   0  0
   10.4108   -8.3318    0.0000 O   0  0
    8.5380  -12.1203    0.0000 C   0  0
    8.1314  -12.8382    0.0000 C   0  0
    7.3064  -12.8450    0.0000 N   0  0
    6.8880  -12.1340    0.0000 C   0  0
    6.0630  -12.1408    0.0000 C   0  0
    6.8999  -13.5629    0.0000 C   0  0
    6.0749  -13.5697    0.0000 C   0  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  1  0
  3  4  1  0
  4 22  1  0
 26  5  1  0
  7 12  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  8  9  1  0
 24 25  1  0
 26 27  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  5  6  2  0
 28 31  2  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
 14 15  1  0
 33 34  1  0
 15 18  2  0
 34 35  1  0
  1 27  1  0
 35 36  1  0
 17 16  2  0
 34 37  1  0
 16 13  1  0
 37 38  1  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDC00161>
6.84771165561694

$$$$

  SciTegic01161211223D

 23 25  0  0  0  0            999 V2000
   -0.4921  -11.9372    0.0000 N   0  0
    0.3329  -11.9372    0.0000 C   0  0
    0.7475  -12.6522    0.0000 N   0  0
    0.3329  -13.3673    0.0000 C   0  0
   -0.4921  -13.3673    0.0000 C   0  0
   -0.9026  -14.0824    0.0000 C   0  0
   -1.7277  -14.0824    0.0000 C   0  0
   -2.1422  -13.3673    0.0000 C   0  0
   -1.7277  -12.6522    0.0000 C   0  0
   -0.9026  -12.6522    0.0000 C   0  0
    0.7475  -14.0824    0.0000 N   0  0
   -2.9673  -13.3673    0.0000 O   0  0
   -3.3778  -12.6522    0.0000 C   0  0
   -2.1422  -14.7974    0.0000 O   0  0
   -2.9673  -14.7974    0.0000 C   0  0
    1.5725  -14.0824    0.0000 C   0  0
    1.9830  -13.3673    0.0000 C   0  0
    2.8080  -13.3673    0.0000 C   0  0
    3.2226  -14.0824    0.0000 C   0  0
    2.8080  -14.7974    0.0000 C   0  0
    1.9830  -14.7974    0.0000 C   0  0
    4.0476  -14.0824    0.0000 F   0  0
    3.2226  -12.6522    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  2  0
  5 10  1  0
  4 11  1  0
 12 13  1  0
  8 12  1  0
 14 15  1  0
  7 14  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 19 22  1  0
 18 23  1  0
 11 16  1  0
M  END

><pIC50 value against TTDS00008>
6.29242982390206

><pIC50 value against TTDC00161>
5.08092190762393

$$$$

          11290713132D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
   -4.7056    0.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.7068   -0.5857    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9919   -0.9985    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2755   -0.5852    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2784    0.2453    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9937    0.6545    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5604   -0.9966    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5640   -1.8219    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8497   -2.2332    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1349   -1.8195    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1389   -0.9903    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8537   -0.5827    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8585    0.2423    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1464    0.6589    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4328    0.2499    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2787    0.6659    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2744    1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4475    1.8999    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1561    1.4816    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9954    0.2572    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9998   -0.5678    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7077    0.6735    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4243    0.2648    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4266   -0.5594    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1424   -0.9680    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8557   -0.5517    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8486    0.2776    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1322    0.6825    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1464   -1.7930    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1417   -2.6167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9714   -1.7934    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3214   -1.7940    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1245    1.5074    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8382    1.9213    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8325    2.7427    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4076    1.9069    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4216   -0.9976    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.4222   -1.8226    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5441    3.1601    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2614    2.7526    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9730    3.1700    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2671    1.9276    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8749    1.8864    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
 12  7  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 25 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  4  7  1  0     0  0
 29 31  1  0     0  0
 14 15  2  0     0  0
 29 32  1  0     0  0
  3  4  2  0     0  0
 28 33  1  0     0  0
 33 34  1  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 33 36  1  0     0  0
 34 35  1  0     0  0
  2 37  1  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
  8  9  1  0     0  0
 35 39  1  0     0  0
 18 19  2  0     0  0
 39 40  1  0     0  0
 19 14  1  0     0  0
 40 41  1  0     0  0
  4  5  1  0     0  0
 40 42  1  0     0  0
 16 20  1  0     0  0
 19 43  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.39794000867204

><pIC50 value against TTDC00161>
7.22914798835786

$$$$

          11290711592D 1   1.00000     0.00000     0

 43 49  0     0  0            999 V2000
   10.3823  -25.7119    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3812  -26.5376    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0946  -26.9497    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0928  -25.2999    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8068  -25.7082    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8070  -26.5377    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5959  -26.7938    0.0000 N   0  0  3  0  0  0           0  0  0
   12.5955  -25.4517    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0802  -26.1238    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2413  -25.2835    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9014  -26.0401    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3840  -26.7092    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2053  -26.6293    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9309  -24.6990    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7524  -24.6144    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9258  -23.8068    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2113  -23.3923    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5965  -23.9438    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6692  -25.3003    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6787  -23.4734    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8514  -27.5766    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6570  -27.7466    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2072  -27.1340    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9562  -25.7122    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2496  -25.3007    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9564  -26.5356    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5350  -25.7097    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8234  -25.2971    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167  -25.7055    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1120  -26.5297    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8222  -26.9440    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5334  -26.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4048  -25.2919    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2461  -26.9456    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6866  -24.8761    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8179  -24.5797    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9973  -26.0073    0.0000 F   0  0  0  0  0  0           0  0  0
   15.5553  -24.5262    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0636  -25.1956    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5495  -25.8700    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3409  -25.6147    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3413  -24.7834    0.0000 N   0  0  3  0  0  0           0  0  0
   17.0079  -24.3003    0.0000 C   0  0  0  0  0  0           0  0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 10 39  1  0     0  0
 27 28  2  0     0  0
 11 12  1  0     0  0
 28 29  1  0     0  0
 12 13  1  0     0  0
 29 30  2  0     0  0
 40 13  1  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 14 15  2  0     0  0
 29 33  1  0     0  0
  3  6  2  0     0  0
 32 34  1  0     0  0
  6  7  1  0     0  0
 33 35  1  0     0  0
  7  9  1  0     0  0
 33 36  1  0     0  0
  8  5  1  0     0  0
 33 37  1  0     0  0
 39 40  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
 38 39  2  0     0  0
 40 41  2  0     0  0
 41 42  1  0     0  0
 42 38  1  0     0  0
  5  4  2  0     0  0
 42 43  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.79860287567955

><pIC50 value against TTDC00161>
8.39794000867204

$$$$

  CDK    6/4/10,11:41

 41 46  0  0  0  0  0  0  0  0999 V2000
   -0.5889   -9.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901  -10.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247  -10.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -8.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -9.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391  -10.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544  -10.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694  -10.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -9.3811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487   -8.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049  -10.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190  -10.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -8.1489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687   -8.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -6.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -6.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868   -6.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427   -6.8177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676   -5.6662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -5.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -6.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145   -6.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234   -5.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5017   -4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786   -4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338  -10.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480  -10.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628  -10.6287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711  -10.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5838  -10.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887  -11.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8747  -11.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558  -11.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3116  -11.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9071   -4.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7321   -4.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -8.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -8.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  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 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 27 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
  1 40  1  0  0  0  0 
 19 14  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.16115090926275

><pIC50 value against TTDC00161>
6.4089353929735

$$$$

          11280715052D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    5.4292   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -8.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5042   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -9.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -8.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -9.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375   -9.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5375   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -7.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000  -10.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -9.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  3  1  0     0  0
 10  6  2  0     0  0
 11 12  1  0     0  0
 12 18  1  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18 21  2  0     0  0
 19 14  1  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 11  2  0     0  0
 23 14  2  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 22  1  0     0  0
 27 26  2  0     0  0
  3  5  2  0     0  0
  7  8  2  0     0  0
 20 18  1  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.48148606012211

><pIC50 value against TTDC00161>
6.39794000867204

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    0.2380   -6.3233    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9573   -5.9100    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -5.0789    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2361   -4.6700    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -5.9105    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4724   -5.0804    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1889   -4.6652    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -5.0788    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9066   -5.9119    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1896   -6.3234    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2330   -3.8450    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9459   -3.4299    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4831   -3.4353    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6202   -6.3260    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6184   -7.1510    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6155   -8.7998    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8996   -8.3812    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9045   -7.5584    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3313   -8.3880    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3351   -7.5668    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0470   -7.1612    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7557   -7.5758    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7479   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0355   -8.8020    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4584   -8.8194    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.1707   -8.4140    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6619   -3.8397    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0715   -4.5531    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4818   -3.8362    0.0000 C   0  0  0  0  0  0           0  0  0
  9 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
 15 20  2  0     0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 12 27  1  0     0  0
 11 13  2  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9.35

><pIC50 value against TTDC00161>
5.08092190762393

$$$$

          11290713132D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    4.3527   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3515   -5.9024    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0664   -6.3152    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7828   -5.9019    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7799   -5.0714    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0646   -4.6622    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6381   -4.6627    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6335   -6.3163    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9206   -6.7315    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2076   -7.1466    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4947   -6.7328    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7822   -7.1472    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7848   -7.9731    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5058   -8.3828    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2153   -7.9660    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0724   -8.3892    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4979   -6.3133    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4992   -7.1383    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2117   -5.8996    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9269   -6.3110    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9235   -7.1345    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6378   -7.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3526   -7.1321    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3486   -6.3028    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6338   -5.8952    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6387   -8.3708    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6333   -9.1917    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4637   -8.3730    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8137   -8.3726    0.0000 F   0  0  0  0  0  0           0  0  0
  1  7  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  3  4  2  0     0  0
 13 16  1  0     0  0
  2  8  1  0     0  0
  4 17  1  0     0  0
 17 18  2  0     0  0
  8  9  3  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 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  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 22 26  1  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 26 28  1  0     0  0
 13 14  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.69897000433602

><pIC50 value against TTDC00161>
8.52287874528034

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -1.6764  -26.2094    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6776  -27.0378    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9639  -27.4512    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9659  -25.7961    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2469  -26.2053    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458  -27.0337    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4709  -27.4451    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1870  -27.0294    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1820  -26.1979    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4647  -25.7902    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4600  -24.9643    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1729  -24.5473    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2576  -24.5553    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1683  -23.7214    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3935  -27.4498    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3947  -28.2757    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3983  -29.9247    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6799  -29.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6820  -28.6845    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1134  -29.5099    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1102  -28.6885    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8188  -28.2767    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5311  -28.6853    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5304  -29.5098    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8212  -29.9178    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2452  -29.9236    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.9610  -29.5115    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2460  -28.2715    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.9616  -28.6839    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7485  -23.1386    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1613  -22.5579    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5805  -23.1452    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 21  2  0     0  0
  7  8  2  0     0  0
 20 17  2  0     0  0
  5  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 11 13  2  0     0  0
 23 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 14 30  1  0     0  0
 12 14  1  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.88605664769316

><pIC50 value against TTDC00161>
5.39794000867204

$$$$

  CDK    6/4/10,11:42

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.2444    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2432   -0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9554   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9534    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6712   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4526   -0.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9404    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4509    0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7397    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9765    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993    2.6246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6429    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2392    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8165    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2156   -0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0405   -0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4647   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0584    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2888   -0.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6913   -0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4414   -1.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0182   -2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7909   -1.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9668   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7539    2.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8567    2.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    0.8240    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.08618614761628

><pIC50 value against TTDC00161>
5.80493100353141

$$$$

  SciTegic01161211232D

 30 33  0  0  0  0            999 V2000
   12.2416    0.5822    0.0000 C   0  0
   12.2404   -0.2455    0.0000 C   0  0
   12.9533   -0.6584    0.0000 C   0  0
   13.6728   -0.2450    0.0000 C   0  0
   13.6696    0.5861    0.0000 C   0  0
   12.9514    0.9950    0.0000 C   0  0
   12.9475    1.8201    0.0000 N   0  0
   13.6602    2.2360    0.0000 C   0  0
   13.6563    3.0610    0.0000 O   0  0
   14.3765    1.8267    0.0000 N   0  0
   15.0892    2.2427    0.0000 C   0  0
   15.8027    1.8324    0.0000 C   0  0
   16.5148    2.2476    0.0000 C   0  0
   16.5114    3.0736    0.0000 C   0  0
   15.7899    3.4826    0.0000 C   0  0
   15.0808    3.0650    0.0000 C   0  0
   12.9520   -1.4801    0.0000 C   0  0
   13.6181   -2.6370    0.0000 S   0  0
   13.7053   -1.8166    0.0000 C   0  0
   12.8108   -2.8076    0.0000 C   0  0
   12.4039   -2.0944    0.0000 C   0  0
   11.5848   -2.0911    0.0000 C   0  0
   11.1715   -2.8002    0.0000 N   0  0
   11.5833   -3.5142    0.0000 C   0  0
   12.4011   -3.5139    0.0000 N   0  0
   11.1752   -1.3749    0.0000 N   0  0
   14.4203   -1.4050    0.0000 C   0  0
   17.2311    1.8380    0.0000 C   0  0
   15.1344   -1.8185    0.0000 C   0  0
   15.8495   -1.4068    0.0000 C   0  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 19 27  1  0
  1  2  2  0
 13 28  1  0
 13 14  2  0
 27 29  1  0
  6  7  1  0
 29 30  1  0
M  END

><pIC50 value against TTDS00008>
7.58502665202918

><pIC50 value against TTDC00161>
6.54

$$$$

  SciTegic01161211263D

 37 42  0  0  0  0            999 V2000
   11.0726   -1.2963    0.0000 N   0  0
   11.7840   -0.8841    0.0000 C   0  0
   12.4974   -1.2945    0.0000 C   0  0
   13.2125   -0.8830    0.0000 C   0  0
   13.2117   -0.0557    0.0000 C   0  0
   12.4897    0.3582    0.0000 C   0  0
   11.7777   -0.0598    0.0000 C   0  0
   13.9291   -1.2933    0.0000 C   0  0
   14.0132   -2.1133    0.0000 N   0  0
   14.6812   -0.9564    0.0000 S   0  0
   15.2362   -1.5667    0.0000 C   0  0
   14.8224   -2.2822    0.0000 C   0  0
   15.2375   -2.9947    0.0000 C   0  0
   16.0624   -2.9931    0.0000 C   0  0
   16.4702   -2.2729    0.0000 C   0  0
   16.0568   -1.5632    0.0000 C   0  0
   10.3558   -0.8864    0.0000 C   0  0
   10.3604   -0.0565    0.0000 N   0  0
    8.9297   -0.0553    0.0000 N   0  0
    9.6477    0.3576    0.0000 C   0  0
    9.6495    1.1838    0.0000 N   0  0
   10.3666    1.5933    0.0000 C   0  0
   11.2658    2.5876    0.0000 N   0  0
   10.4567    2.4115    0.0000 N   0  0
   11.6770    1.8702    0.0000 C   0  0
   11.1229    1.2552    0.0000 C   0  0
   12.5030    1.8728    0.0000 C   0  0
    9.6463   -1.2971    0.0000 C   0  0
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    9.6429   -2.1175    0.0000 C   0  0
    7.4954   -2.5230    0.0000 O   0  0
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    8.9280   -3.3552    0.0000 O   0  0
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 17 18  2  0
  8  9  2  0
 19 29  1  0
  4  5  2  0
 17 28  1  0
 18 20  1  0
 20 19  2  0
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 20 21  1  0
 11 10  1  0
 21 22  1  0
 10  8  1  0
  2  3  2  0
 22 26  1  0
 25 23  1  0
 23 24  1  0
 24 22  2  0
 25 26  2  0
  5  6  1  0
 11 12  2  0
  1  2  1  0
 25 27  1  0
 12 13  1  0
  6  7  2  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
  7  2  1  0
 30 31  1  0
 14 15  1  0
 31 32  2  0
  3  4  1  0
 32 33  1  0
 33 28  2  0
 15 16  2  0
 31 34  1  0
 16 11  1  0
 34 35  1  0
  4  8  1  0
 32 36  1  0
  1 17  1  0
 36 37  1  0
M  END

><pIC50 value against TTDS00008>
5.72124639904717

><pIC50 value against TTDC00161>
5.35654732351381

$$$$

          08180812492D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -4.3925   -0.3758    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3938   -1.2034    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6808   -1.6164    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6828    0.0370    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9646   -0.3718    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9636   -1.1992    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2476   -1.6102    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5322   -1.1950    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5373   -0.3643    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2538    0.0429    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1088   -1.6149    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.8228   -1.2013    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2585    0.8679    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5463    1.2844    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8340    0.8723    0.0000 C   0  0  0  0  0  0           0  0  0
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   -5.1073    0.0361    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1081    0.8611    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.8214   -0.3770    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1550    2.1328    0.0000 Cl  0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 14  1  0     0  0
 18 19  2  0     0  0
  5  4  2  0     0  0
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  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
  2 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 10 13  1  0     0  0
 27 28  2  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 15 19  1  0     0  0
  1 33  1  0     0  0
  1  2  2  0     0  0
 33 34  2  0     0  0
 18 16  1  0     0  0
 33 35  1  0     0  0
  7  8  2  0     0  0
 30 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9.22184874961636

><pIC50 value against TTDC00161>
6.53760200210104

$$$$

  Mrv0541 04051115152D          

 40 46  0  0  0  0            999 V2000
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 40 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.29242982390206

><pIC50 value against TTDC00161>
6.1249387366083

$$$$

  CDK    9/16/09,10:1

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.3802   -4.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  4  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
  6  7  2  0  0  0  0 
 29 30  2  0  0  0  0 
 14 15  2  0  0  0  0 
 30 31  1  0  0  0  0 
  3  1  1  0  0  0  0 
 31 32  2  0  0  0  0 
 15 16  1  0  0  0  0 
 32 33  1  0  0  0  0 
  7  8  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
 16 17  2  0  0  0  0 
 34 35  1  0  0  0  0 
 32 36  1  0  0  0  0 
 36  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.22184874961636

><pIC50 value against TTDC00161>
6.32790214206428

$$$$

  SciTegic01161211262D

 31 34  0  0  0  0            999 V2000
   11.3390  -18.4869    0.0000 C   0  0
   11.3377  -19.3146    0.0000 C   0  0
   12.0508  -19.7276    0.0000 C   0  0
   12.7702  -19.3141    0.0000 C   0  0
   12.7671  -18.4829    0.0000 C   0  0
   12.0488  -18.0741    0.0000 C   0  0
   12.0450  -17.2490    0.0000 N   0  0
   12.7576  -16.8330    0.0000 C   0  0
   12.7537  -16.0079    0.0000 O   0  0
   13.4741  -17.2423    0.0000 N   0  0
   14.1867  -16.8264    0.0000 C   0  0
   14.9003  -17.2366    0.0000 C   0  0
   15.6124  -16.8214    0.0000 C   0  0
   15.6090  -15.9955    0.0000 C   0  0
   14.8875  -15.5865    0.0000 C   0  0
   14.1783  -16.0040    0.0000 C   0  0
   12.0495  -20.5492    0.0000 C   0  0
   12.7155  -21.7062    0.0000 S   0  0
   12.8028  -20.8858    0.0000 C   0  0
   11.9082  -21.8767    0.0000 C   0  0
   11.5014  -21.1636    0.0000 C   0  0
   10.6822  -21.1603    0.0000 C   0  0
   10.2689  -21.8695    0.0000 N   0  0
   10.6807  -22.5833    0.0000 C   0  0
   11.4986  -22.5831    0.0000 N   0  0
   10.2726  -20.4440    0.0000 N   0  0
   13.5179  -20.4742    0.0000 C   0  0
   16.3287  -17.2309    0.0000 C   0  0
   16.3321  -18.0560    0.0000 F   0  0
   17.0415  -16.8154    0.0000 F   0  0
   17.0384  -17.6435    0.0000 F   0  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 19 27  1  0
  1  2  2  0
 13 28  1  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 28 30  1  0
 14 15  1  0
 28 31  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00161>
7

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -4.0919  -18.5569    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3755  -18.1435    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3784  -17.3130    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0937  -16.9039    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0991  -16.0817    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3842  -15.6677    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3863  -14.8435    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1025  -14.4323    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8181  -14.8514    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8125  -15.6742    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5938  -18.3988    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8068  -18.1440    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8070  -17.3161    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5952  -17.0618    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0874  -17.7335    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8525  -16.2780    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1061  -13.6073    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3934  -13.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6772  -13.6011    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3970  -12.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9645  -13.1855    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2517  -13.5987    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5395  -13.1838    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5426  -12.3580    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2639  -11.9487    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9731  -12.3660    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1766  -13.5936    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.0902  -19.3796    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3758  -19.7922    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875  -14.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5877  -12.8784    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2311  -14.3108    0.0000 F   0  0  0  0  0  0           0  0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 23 27  1  0     0  0
  2  3  1  0     0  0
  6  7  1  0     0  0
 28 29  1  0     0  0
  1 28  1  0     0  0
 11 12  1  0     0  0
 27 30  1  0     0  0
 13 14  1  0     0  0
 27 31  1  0     0  0
 14 15  2  0     0  0
 27 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDC00161>
6.56863623584101

$$$$

          08180812482D 1   1.00000     0.00000     0

 37 43  0     0  0            999 V2000
    7.4165  -23.2390    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4154  -24.0679    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1315  -24.4815    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1297  -22.8254    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8464  -23.2354    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8513  -24.0633    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6402  -24.3146    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6324  -22.9749    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1186  -23.6402    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2680  -22.7972    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9323  -23.5508    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4144  -24.2145    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2345  -24.1309    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0859  -22.7074    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5663  -23.3788    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3531  -23.1293    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3590  -22.3038    0.0000 N   0  0  3  0  0  0           0  0  0
   12.5759  -22.0432    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0312  -21.8228    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9612  -22.2242    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7741  -22.1332    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9388  -21.3321    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2276  -20.9278    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6235  -21.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6916  -20.9907    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7007  -22.8259    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7005  -21.9994    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9873  -23.2393    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2305  -22.9043    0.0000 S   0  0  0  0  0  0           0  0  0
    4.6875  -23.5179    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0934  -24.2312    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8995  -24.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0479  -25.0257    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6324  -25.7402    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0435  -26.4573    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8059  -25.7376    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5136  -24.6115    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  5  4  2  0     0  0
 17 19  1  0     0  0
 20 21  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 21  1  0     0  0
 20  8  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  4  1  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 28 29  1  0     0  0
 10 14  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 28  2  0     0  0
 14 15  1  0     0  0
  7 33  1  0     0  0
  3  6  2  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 34 35  1  0     0  0
  7  9  1  0     0  0
 34 36  1  0     0  0
  8  5  1  0     0  0
 32 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00161>
8.30102999566398

$$$$

  SciTegic01161211242D

 31 33  0  0  0  0            999 V2000
    0.8494   -5.5465    0.0000 Cl  0  0
    6.3284   -5.2953    0.0000 C   0  0
    7.1952   -5.7940    0.0000 O   0  0
    8.0605   -5.2928    0.0000 C   0  0
    8.9284   -5.7905    0.0000 C   0  0
    9.7976   -5.2928    0.0000 C   0  0
   10.6643   -5.7917    0.0000 C   0  0
   10.6642   -6.7917    0.0000 N   0  0
   11.5302   -7.2917    0.0000 C   0  0
   11.5315   -8.2918    0.0000 C   0  0
   12.3954   -8.7956    0.0000 C   0  0
   13.2667   -8.2943    0.0000 C   0  0
   14.1304   -8.7982    0.0000 Br  0  0
   13.2741   -7.2892    0.0000 C   0  0
   12.4015   -6.7905    0.0000 C   0  0
   12.4000   -5.7905    0.0000 F   0  0
   11.5353   -5.2905    0.0000 N   0  0
   11.5340   -4.2849    0.0000 C   0  0
   10.6617   -3.7805    0.0000 N   0  0
    9.7963   -4.2872    0.0000 C   0  0
    8.9284   -3.7793    0.0000 C   0  0
    8.0605   -4.2872    0.0000 C   0  0
    7.1930   -3.7897    0.0000 O   0  0
    6.3284   -4.2922    0.0000 C   0  0
    5.4609   -3.7948    0.0000 C   0  0
    4.5978   -4.2999    0.0000 C   0  0
    3.7258   -3.7998    0.0000 C   0  0
    3.7169   -2.7947    0.0000 N   0  0
    2.8494   -2.2973    0.0000 C   0  0
    4.5889   -2.2947    0.0000 C   0  0
    5.4609   -2.7948    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4 22  2  0
  4  5  1  0
  5  6  2  0
  6 20  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 15  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
  7 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 31  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDC00161>
5.60205999132796

$$$$

          08180812482D 1   1.00000     0.00000     0

 35 41  0     0  0            999 V2000
   -2.9295  -25.8138    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9306  -26.6431    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2141  -27.0571    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2159  -25.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4987  -25.8101    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4939  -26.6386    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7044  -26.8900    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7123  -25.5495    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2258  -26.2153    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9244  -25.3717    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5885  -26.1257    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0708  -26.7899    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8915  -26.7061    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7427  -25.2819    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2234  -25.9535    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0107  -25.7040    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0167  -24.8780    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2330  -24.6172    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6892  -24.3967    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3832  -24.7984    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4302  -24.7074    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5950  -23.9056    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1167  -23.5011    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7212  -24.0529    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3482  -23.5641    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6458  -25.4004    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6460  -24.5733    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3596  -25.8141    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1168  -25.4789    0.0000 S   0  0  0  0  0  0           0  0  0
   -5.6602  -26.0929    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2541  -26.8066    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4475  -26.6336    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2965  -27.6015    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7123  -28.3165    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5305  -27.6041    0.0000 C   0  0  0  0  0  0           0  0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  5  4  2  0     0  0
 17 19  1  0     0  0
 20 21  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 21  1  0     0  0
 20  8  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  4  1  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 28 29  1  0     0  0
 10 14  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 28  2  0     0  0
 14 15  1  0     0  0
  7 33  1  0     0  0
  3  6  2  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDC00161>
7.61978875828839

$$$$

          05270816392D 1   1.00000     0.00000     0

 30 35  0     0  0            999 V2000
   -3.4644  -14.9476    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4656  -15.7725    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7550  -16.1840    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7570  -14.5361    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0412  -14.9437    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0360  -15.7724    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2462  -16.0237    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2545  -14.6827    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7664  -15.3498    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250  -13.9295    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.6640  -12.6199    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2702  -13.1799    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3862  -14.5035    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0554  -15.2590    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5415  -15.9197    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3609  -15.8308    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2032  -14.4085    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6943  -15.0715    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4764  -14.8095    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4690  -13.9844    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6821  -13.7367    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1297  -13.4950    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8028  -12.6796    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1769  -14.5370    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1775  -13.7147    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.8901  -13.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8907  -12.4819    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8886  -14.9488    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 12  1  0     0  0
 26 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00161>
7.14874165128093

$$$$

          08180812482D 1   1.00000     0.00000     0

 28 33  0     0  0            999 V2000
    5.7579   -3.3075    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7567   -4.1367    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4708   -4.5525    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4690   -2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1877   -3.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1924   -4.1322    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9822   -4.3840    0.0000 N   0  0  3  0  0  0           0  0  0
    7.9745   -3.0431    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4619   -3.7111    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6111   -2.8680    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2762   -3.6188    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7595   -4.2853    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5800   -4.1987    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4294   -2.7754    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9110   -3.4493    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6988   -3.1994    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7047   -2.3735    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9205   -2.1126    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3753   -1.8912    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3026   -2.2951    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1161   -2.2013    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2825   -1.3994    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5693   -0.9969    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9658   -1.5486    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0367   -1.0590    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3922   -5.0970    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9745   -5.8094    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3771   -6.5175    0.0000 C   0  0  0  0  0  0           0  0  0
 10 14  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 14 15  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  5  4  2  0     0  0
 17 19  1  0     0  0
 20 21  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 21  1  0     0  0
 20  8  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  4  1  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
  7 26  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDC00161>
6.86646109162978

$$$$

  SciTegic01161211252D

 36 40  0  0  0  0            999 V2000
    7.1986   -4.1875    0.0000 C   0  0
    7.1974   -5.0148    0.0000 C   0  0
    7.9122   -5.4277    0.0000 C   0  0
    8.6287   -5.0144    0.0000 C   0  0
    8.6258   -4.1838    0.0000 C   0  0
    7.9104   -3.7747    0.0000 C   0  0
    9.3387   -3.7686    0.0000 N   0  0
   10.0547   -4.1784    0.0000 C   0  0
   10.7677   -3.7633    0.0000 N   0  0
   10.0579   -5.0034    0.0000 O   0  0
   11.4837   -4.1731    0.0000 C   0  0
   11.4837   -4.9969    0.0000 C   0  0
   12.1988   -5.4066    0.0000 C   0  0
   12.9127   -4.9914    0.0000 C   0  0
   12.9070   -4.1621    0.0000 C   0  0
   12.1912   -3.7562    0.0000 C   0  0
   13.6144   -3.7458    0.0000 C   0  0
   14.3151   -2.5049    0.0000 C   0  0
   13.6071   -2.9242    0.0000 N   0  0
   15.8253   -2.6543    0.0000 N   0  0
   15.0375   -2.9119    0.0000 C   0  0
   15.0403   -3.7414    0.0000 N   0  0
   15.8306   -3.9938    0.0000 C   0  0
   16.3137   -3.3194    0.0000 C   0  0
   14.3061   -1.6799    0.0000 N   0  0
   15.0161   -1.2597    0.0000 C   0  0
   15.0072   -0.4347    0.0000 C   0  0
   15.7176   -0.0161    0.0000 C   0  0
   15.7091    0.8081    0.0000 C   0  0
   14.9896    1.2137    0.0000 N   0  0
   14.2773    0.7890    0.0000 C   0  0
   14.2894   -0.0338    0.0000 C   0  0
   14.3324   -4.1521    0.0000 C   0  0
    7.9080   -2.9497    0.0000 O   0  0
    7.9120   -6.2527    0.0000 Br  0  0
    7.1923   -2.5393    0.0000 C   0  0
 21 18  1  0
  8  9  1  0
 18 19  2  0
 19 17  1  0
 15 17  1  0
 21 22  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 20 21  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  2  0
 18 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  2  0
 28 29  1  0
  5  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
 15 16  2  0
 17 33  2  0
 16 11  1  0
  6 34  1  0
  7  8  1  0
  3 35  1  0
 33 22  1  0
 34 36  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00161>
7.1249387366083

$$$$

  SciTegic01161211252D

 33 39  0  0  0  0            999 V2000
    1.1593  -21.4965    0.0000 C   0  0
    0.7377  -22.2007    0.0000 C   0  0
    1.1326  -22.9203    0.0000 C   0  0
    1.9574  -22.9357    0.0000 C   0  0
   -0.4943  -21.4887    0.0000 C   0  0
   -0.0869  -22.2086    0.0000 C   0  0
   -4.8500  -20.5167    0.0000 C   0  0
   -4.8500  -21.3417    0.0000 C   0  0
   -4.1380  -21.7500    0.0000 O   0  0
   -3.4260  -21.3417    0.0000 C   0  0
   -3.4260  -20.5167    0.0000 C   0  0
   -4.1380  -20.1000    0.0000 C   0  0
   -2.7121  -21.7552    0.0000 C   0  0
   -2.7165  -22.5802    0.0000 C   0  0
   -2.0034  -22.9937    0.0000 C   0  0
   -2.0025  -21.3432    0.0000 C   0  0
   -1.2888  -21.7529    0.0000 C   0  0
   -1.2841  -22.5866    0.0000 C   0  0
   -0.4888  -22.8384    0.0000 N   0  0
    2.5391  -20.9045    0.0000 C   0  0
    1.9805  -21.5125    0.0000 C   0  0
    2.3874  -22.2317    0.0000 C   0  0
    3.1970  -22.0654    0.0000 N   0  0
    3.2878  -21.2441    0.0000 N   0  0
   -0.0756  -20.7774    0.0000 C   0  0
    0.7498  -20.7877    0.0000 C   0  0
    1.0147  -20.0060    0.0000 C   0  0
    0.3531  -19.5124    0.0000 N   0  0
   -0.3207  -19.9892    0.0000 C   0  0
    1.8025  -19.7610    0.0000 O   0  0
    3.8067  -22.6212    0.0000 C   0  0
   -0.2074  -23.6139    0.0000 C   0  0
   -0.7382  -24.2454    0.0000 C   0  0
 14 15  1  0
 15 18  2  0
  1 26  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  2  0
  3  4  1  0
  4 22  1  0
 25  5  1  0
  7 12  1  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 25 26  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 10 13  1  0
 27 30  2  0
  5  6  2  0
 23 31  1  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDC00161>
7.05551732784983

$$$$

  SciTegic01161211252D

 34 40  0  0  0  0            999 V2000
   10.9968  -21.9048    0.0000 C   0  0
   10.5752  -22.6090    0.0000 C   0  0
   10.9701  -23.3286    0.0000 C   0  0
   11.7949  -23.3441    0.0000 C   0  0
    9.3432  -21.8971    0.0000 C   0  0
    9.7506  -22.6169    0.0000 C   0  0
    4.9875  -20.9250    0.0000 C   0  0
    4.9875  -21.7500    0.0000 C   0  0
    5.6995  -22.1583    0.0000 O   0  0
    6.4115  -21.7500    0.0000 C   0  0
    6.4115  -20.9250    0.0000 C   0  0
    5.6995  -20.5083    0.0000 C   0  0
    7.1254  -22.1635    0.0000 C   0  0
    7.1210  -22.9886    0.0000 C   0  0
    7.8341  -23.4020    0.0000 C   0  0
    7.8350  -21.7515    0.0000 C   0  0
    8.5487  -22.1612    0.0000 C   0  0
    8.5534  -22.9950    0.0000 C   0  0
    9.3487  -23.2468    0.0000 N   0  0
   12.3766  -21.3128    0.0000 C   0  0
   11.8180  -21.9208    0.0000 C   0  0
   12.2249  -22.6400    0.0000 C   0  0
   13.0345  -22.4738    0.0000 N   0  0
   13.1253  -21.6524    0.0000 N   0  0
    9.7619  -21.1857    0.0000 C   0  0
   10.5873  -21.1961    0.0000 C   0  0
   10.8522  -20.4143    0.0000 C   0  0
   10.1906  -19.9207    0.0000 N   0  0
    9.5168  -20.3975    0.0000 C   0  0
   11.6400  -20.1693    0.0000 O   0  0
   13.6442  -23.0295    0.0000 C   0  0
    9.7502  -23.9671    0.0000 C   0  0
    9.3266  -24.6751    0.0000 C   0  0
    8.5017  -24.6622    0.0000 C   0  0
 15 18  2  0
  1 26  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  2  0
  3  4  1  0
  4 22  1  0
 25  5  1  0
  7 12  1  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 25 26  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 10 13  1  0
 27 30  2  0
  5  6  2  0
 23 31  1  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
 14 15  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDC00161>
7.61978875828839

$$$$

  SciTegic01161211252D

 34 40  0  0  0  0            999 V2000
    0.5134   -8.4673    0.0000 C   0  0
    0.0918   -9.1716    0.0000 C   0  0
    0.4867   -9.8911    0.0000 C   0  0
    1.3116   -9.9066    0.0000 C   0  0
   -1.1402   -8.4596    0.0000 C   0  0
   -0.7327   -9.1794    0.0000 C   0  0
   -5.4958   -7.4875    0.0000 C   0  0
   -5.4958   -8.3125    0.0000 C   0  0
   -4.7838   -8.7208    0.0000 O   0  0
   -4.0718   -8.3125    0.0000 C   0  0
   -4.0718   -7.4875    0.0000 C   0  0
   -4.7838   -7.0708    0.0000 C   0  0
   -3.3579   -8.7260    0.0000 C   0  0
   -3.3623   -9.5511    0.0000 C   0  0
   -2.6493   -9.9645    0.0000 C   0  0
   -2.6483   -8.3140    0.0000 C   0  0
   -1.9347   -8.7237    0.0000 C   0  0
   -1.9299   -9.5575    0.0000 C   0  0
   -1.1351   -9.8102    0.0000 N   0  0
    1.8933   -7.8753    0.0000 C   0  0
    1.3346   -8.4833    0.0000 C   0  0
    1.7415   -9.2025    0.0000 C   0  0
    2.5512   -9.0363    0.0000 N   0  0
    2.6419   -8.2149    0.0000 N   0  0
    3.3589   -7.8068    0.0000 C   0  0
   -0.7214   -7.7482    0.0000 C   0  0
    0.1039   -7.7586    0.0000 C   0  0
    0.3689   -6.9768    0.0000 C   0  0
   -0.2928   -6.4832    0.0000 N   0  0
   -0.9665   -6.9600    0.0000 C   0  0
    1.1567   -6.7318    0.0000 O   0  0
   -0.7182  -10.5221    0.0000 C   0  0
   -1.1263  -11.2391    0.0000 C   0  0
    0.1068  -10.5170    0.0000 C   0  0
 15 18  2  0
  1 27  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  1  0
  3  4  1  0
  4 22  1  0
 26  5  1  0
  7 12  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  8  9  1  0
 24 25  1  0
 26 27  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  5  6  2  0
 28 31  2  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
 14 15  1  0
 32 34  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00161>
8

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    7.4384    0.6066    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1578    1.0200    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1546    1.8511    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4364    2.2599    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7255    1.0195    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7279    1.8495    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0115    2.2648    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2921    1.8512    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2937    1.0180    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0107    0.6065    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4333    3.0849    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1462    3.5001    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7174    3.4947    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5802    0.6040    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5820   -0.2210    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5850   -1.8698    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3009   -1.4512    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2958   -0.6284    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8690   -1.4580    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8653   -0.6368    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1534   -0.2312    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4447   -0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4524   -1.4700    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1649   -1.8720    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7271   -0.2387    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7421   -1.8895    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0297   -1.4840    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0193   -0.6565    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8622    3.0903    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5751    3.5055    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2911    3.0957    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0040    3.5109    0.0000 C   0  0  0  0  0  0           0  0  0
 15 20  2  0     0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 11 13  2  0     0  0
 25 28  1  0     0  0
  2  3  1  0     0  0
 12 29  1  0     0  0
  9 14  1  0     0  0
 29 30  1  0     0  0
  6  7  2  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.50307035192679

><pIC50 value against TTDC00161>
5.08092190762393

$$$$

  SciTegic01161211252D

 43 49  0  0  0  0            999 V2000
   -0.0056   -2.0895    0.0000 C   0  0
   -0.0068   -2.9176    0.0000 C   0  0
    0.7088   -3.3309    0.0000 C   0  0
    1.4259   -2.9172    0.0000 N   0  0
    1.4230   -2.0858    0.0000 C   0  0
    0.7070   -1.6763    0.0000 C   0  0
    2.1367   -1.6702    0.0000 O   0  0
    2.8534   -2.0804    0.0000 C   0  0
    2.8531   -2.9039    0.0000 C   0  0
    3.5689   -3.3140    0.0000 C   0  0
    4.2835   -2.8984    0.0000 C   0  0
    3.5613   -1.6619    0.0000 C   0  0
    4.2758   -2.0686    0.0000 C   0  0
    4.9832   -1.6532    0.0000 C   0  0
    4.9773   -0.8313    0.0000 C   0  0
    4.2580   -0.4265    0.0000 C   0  0
    3.5536   -0.8442    0.0000 C   0  0
    0.7016   -0.8534    0.0000 C   0  0
    1.4172   -0.4389    0.0000 C   0  0
    1.4151    0.3861    0.0000 C   0  0
    0.6982    0.7977    0.0000 N   0  0
   -0.0181    0.3782    0.0000 C   0  0
   -0.0125   -0.4454    0.0000 N   0  0
   -0.7360    0.7864    0.0000 N   0  0
   -1.4484    0.3689    0.0000 C   0  0
   -2.1663    0.7771    0.0000 C   0  0
   -2.1715    1.6054    0.0000 C   0  0
   -2.8852    2.0134    0.0000 C   0  0
   -3.6002    1.5994    0.0000 N   0  0
   -3.5968    0.7726    0.0000 C   0  0
   -2.8784    0.3599    0.0000 C   0  0
   -4.3165    2.0103    0.0000 C   0  0
   -4.3187    2.8361    0.0000 C   0  0
    5.0012   -3.3068    0.0000 N   0  0
    5.7808   -3.0362    0.0000 C   0  0
    6.4603   -3.5054    0.0000 N   0  0
    6.0225   -2.2431    0.0000 N   0  0
    6.8481   -2.2267    0.0000 C   0  0
    7.1140   -3.0047    0.0000 C   0  0
    7.9192   -3.1622    0.0000 C   0  0
    8.4592   -2.5425    0.0000 C   0  0
    8.1885   -1.7627    0.0000 C   0  0
    7.3840   -1.6090    0.0000 C   0  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 22 24  1  0
 12  8  1  0
 24 25  1  0
  5  6  2  0
 25 26  1  0
 26 27  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 14 15  1  0
 29 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  2  0
 11 34  1  0
  7  8  1  0
 34 35  1  0
 35 36  1  0
 16 17  1  0
 17 12  2  0
 36 39  1  0
 38 37  1  0
 37 35  2  0
  8  9  2  0
 38 39  2  0
 18 19  2  0
 39 40  1  0
  4  5  1  0
 40 41  2  0
 19 20  1  0
 41 42  1  0
  9 10  1  0
 42 43  2  0
 43 38  1  0
M  END

><pIC50 value against TTDS00008>
5.75597041096998

><pIC50 value against TTDC00161>
9

$$$$

          05270816392D 1   1.00000     0.00000     0

 29 34  0     0  0            999 V2000
    6.3033  -21.9161    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3020  -22.7410    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0127  -23.1526    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0107  -21.5046    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7265  -21.9120    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7317  -22.7410    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5217  -22.9923    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5134  -21.6511    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0014  -22.3183    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8427  -20.8978    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6624  -20.8012    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8238  -19.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1038  -19.5881    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4977  -20.1482    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1541  -21.4719    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8232  -22.2275    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3094  -22.8881    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1289  -22.7992    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9712  -21.3769    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4623  -22.0400    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2445  -21.7778    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2370  -20.9528    0.0000 N   0  0  3  0  0  0           0  0  0
   11.4501  -20.7051    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8979  -20.4633    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5707  -19.6478    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5907  -21.5054    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5900  -20.6831    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8775  -20.2725    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8788  -21.9173    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00161>
7.35654732351381

$$$$

  CDK    6/4/10,11:41

 41 46  0  0  0  0  0  0  0  0999 V2000
   -0.2764   -0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -2.1258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -0.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -0.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    0.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812    0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930    0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585    1.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    1.6823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    2.8338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    3.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    2.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2359    3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911    3.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -2.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713   -2.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762   -2.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622   -3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433   -2.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9926   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    3.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 40  1  0  0  0  0 
  4  1  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.92081875395237

><pIC50 value against TTDC00161>
6.95860731484177

$$$$

          02060813472D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    7.4509  -17.4212    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4496  -18.2487    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1626  -18.6617    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8819  -18.2483    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8787  -17.4171    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1607  -17.0084    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5968  -18.6601    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3108  -18.2470    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0257  -18.6588    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3102  -17.4220    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7398  -18.2457    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4502  -18.6601    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1638  -18.2476    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1634  -17.4218    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4436  -17.0101    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7329  -17.4249    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8770  -17.0077    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5925  -17.4186    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5922  -18.2429    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3068  -18.6537    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3017  -17.0032    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0168  -17.4103    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0193  -18.2369    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8061  -18.4901    0.0000 N   0  0  0  0  0  0           0  0  0
   17.2901  -17.8198    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8022  -17.1527    0.0000 O   0  0  0  0  0  0           0  0  0
   18.1151  -17.8175    0.0000 N   0  0  0  0  0  0           0  0  0
   18.5297  -18.5308    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3547  -18.5283    0.0000 O   0  0  0  0  0  0           0  0  0
   18.1193  -19.2464    0.0000 O   0  0  0  0  0  0           0  0  0
   18.5338  -19.9597    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1567  -16.1834    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1491  -15.3541    0.0000 F   0  0  0  0  0  0           0  0  0
    8.9817  -16.1777    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3318  -16.1934    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1612  -19.4867    0.0000 F   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 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  2  0     0  0
  4  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
  6 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 32 34  1  0     0  0
  7  8  1  0     0  0
 32 35  1  0     0  0
 14 17  1  0     0  0
  3 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.31875876262441

><pIC50 value against TTDC00161>
8.43179827593301

$$$$

          11290711592D 1   1.00000     0.00000     0

 41 47  0     0  0            999 V2000
   11.3252  -14.9567    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3241  -15.7823    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0374  -16.1943    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0356  -14.5447    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7495  -14.9530    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7498  -15.7824    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5386  -16.0384    0.0000 N   0  0  3  0  0  0           0  0  0
   13.5382  -14.6965    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0228  -15.3685    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1839  -14.5282    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8439  -15.2848    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3265  -15.9538    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1477  -15.8740    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8736  -13.9438    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6951  -13.8592    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8684  -13.0517    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1540  -12.6372    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5392  -13.1887    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6121  -14.5451    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6212  -12.7184    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7941  -16.8211    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5996  -16.9912    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1497  -16.3786    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8992  -14.9570    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1926  -14.5455    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8994  -15.7803    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4781  -14.9545    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7666  -14.5419    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0600  -14.9503    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0553  -15.7744    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7655  -16.1886    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4766  -15.7780    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3401  -16.1824    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6293  -15.7672    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3360  -17.0057    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4985  -13.7729    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0064  -14.4406    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4906  -15.1147    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2813  -14.8611    0.0000 N   0  0  0  0  0  0           0  0  0
   17.2829  -14.0310    0.0000 N   0  0  3  0  0  0           0  0  0
   17.9504  -13.5490    0.0000 C   0  0  0  0  0  0           0  0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 10 37  1  0     0  0
 27 28  2  0     0  0
 11 12  1  0     0  0
 28 29  1  0     0  0
 12 13  1  0     0  0
 29 30  2  0     0  0
 38 13  1  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 14 15  2  0     0  0
 30 33  1  0     0  0
  3  6  2  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 33 35  1  0     0  0
 37 38  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 36 37  2  0     0  0
 38 39  2  0     0  0
 39 40  1  0     0  0
 40 36  1  0     0  0
 17 18  1  0     0  0
 40 41  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.61978875828839

><pIC50 value against TTDC00161>
8.22184874961636

$$$$

  SciTegic01161211262D

 29 32  0  0  0  0            999 V2000
   10.3941  -10.8361    0.0000 C   0  0
   10.3929  -11.6645    0.0000 C   0  0
   11.1065  -12.0779    0.0000 C   0  0
   11.8266  -11.6640    0.0000 C   0  0
   11.8234  -10.8321    0.0000 C   0  0
   11.1045  -10.4230    0.0000 C   0  0
   11.1007   -9.5972    0.0000 N   0  0
   11.8139   -9.1809    0.0000 C   0  0
   11.8101   -8.3551    0.0000 O   0  0
   12.5309   -9.5905    0.0000 N   0  0
   13.2442   -9.1743    0.0000 C   0  0
   13.9583   -9.5847    0.0000 C   0  0
   14.6710   -9.1692    0.0000 C   0  0
   14.6676   -8.3427    0.0000 C   0  0
   13.9456   -7.9333    0.0000 C   0  0
   13.2358   -8.3511    0.0000 C   0  0
   11.1052  -12.9001    0.0000 C   0  0
   11.7719  -14.0581    0.0000 S   0  0
   11.8591  -13.2370    0.0000 C   0  0
   10.9638  -14.2288    0.0000 C   0  0
   10.5566  -13.5151    0.0000 C   0  0
    9.7368  -13.5118    0.0000 C   0  0
    9.3231  -14.2215    0.0000 N   0  0
    9.7353  -14.9360    0.0000 C   0  0
   10.5538  -14.9357    0.0000 N   0  0
    9.3269  -12.7949    0.0000 N   0  0
   12.5748  -12.8250    0.0000 C   0  0
   15.3879   -9.5791    0.0000 Cl  0  0
   13.9388   -7.1075    0.0000 Cl  0  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 19 27  1  0
  1  2  2  0
 13 28  1  0
 13 14  2  0
 15 29  1  0
M  END

><pIC50 value against TTDS00008>
6.8

><pIC50 value against TTDC00161>
6.44369749923271

$$$$

          02060813472D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   -2.5289  -25.0374    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1137  -24.3219    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2924  -24.3219    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8818  -25.0374    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2924  -25.7484    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1137  -25.7484    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3530  -24.3219    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0576  -23.6109    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5882  -25.0381    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4140  -25.0381    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8247  -25.7491    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4140  -26.4646    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5882  -26.4646    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1775  -25.7491    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8247  -27.1800    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6487  -27.1358    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0238  -26.3998    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8477  -26.3555    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0976  -27.8275    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9216  -27.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2967  -27.0473    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1102  -27.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2377  -27.9929    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5063  -28.3634    0.0000 S   0  0  0  0  0  0           0  0  0
    7.6890  -27.9512    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2784  -27.2356    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5289  -26.4639    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.2398  -26.0532    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.8135  -26.8746    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.9395  -27.1793    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8818  -23.6110    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0997  -28.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4045  -27.5405    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0568  -25.0379    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1780  -24.3223    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9746  -28.3638    0.0000 N   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  8  2  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
 12 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 21  2  0     0  0
 20 19  2  0     0  0
 19 16  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
 25 26  2  0     0  0
  6 27  1  0     0  0
 27 28  1  0     0  0
 27 29  1  0     0  0
 27 30  1  0     0  0
  3 31  1  0     0  0
 25 32  2  0     0  0
 25 33  1  0     0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  7 35  1  0     0  0
 35  9  1  0     0  0
  4 34  1  0     0  0
 34  7  1  0     0  0
 23 36  1  0     0  0
 36 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.39794000867204

><pIC50 value against TTDC00161>
5.49485002168009

$$$$

          11280715042D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    5.0750   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -8.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4042   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -9.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7167   -8.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7292   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -9.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7292   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4500   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -6.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7292   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542  -10.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12 17  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  5  1  0     0  0
 16  6  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 12  1  0     0  0
 21 15  1  0     0  0
 22 11  1  0     0  0
 23 11  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28 23  1  0     0  0
 29 24  2  0     0  0
 30 25  1  0     0  0
 31 30  2  0     0  0
  5  4  1  0     0  0
  7 10  2  0     0  0
 17 19  2  0     0  0
 28 27  1  0     0  0
 31 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.37263414340727

><pIC50 value against TTDC00161>
5.6458915608526

$$$$

  SciTegic01161211252D

 33 39  0  0  0  0            999 V2000
    0.4176   -3.3465    0.0000 C   0  0
   -0.0040   -4.0507    0.0000 C   0  0
    0.3909   -4.7703    0.0000 C   0  0
    1.2158   -4.7857    0.0000 C   0  0
   -1.2360   -3.3387    0.0000 C   0  0
   -0.8286   -4.0586    0.0000 C   0  0
   -5.5917   -2.3667    0.0000 C   0  0
   -5.5917   -3.1917    0.0000 C   0  0
   -4.8796   -3.6000    0.0000 O   0  0
   -4.1676   -3.1917    0.0000 C   0  0
   -4.1676   -2.3667    0.0000 C   0  0
   -4.8796   -1.9500    0.0000 C   0  0
   -3.4538   -3.6052    0.0000 C   0  0
   -3.4581   -4.4302    0.0000 C   0  0
   -2.7451   -4.8437    0.0000 C   0  0
   -2.7441   -3.1932    0.0000 C   0  0
   -2.0305   -3.6029    0.0000 C   0  0
   -2.0257   -4.4366    0.0000 C   0  0
   -1.2313   -4.6898    0.0000 N   0  0
    1.7974   -2.7545    0.0000 C   0  0
    1.2388   -3.3625    0.0000 C   0  0
    1.6457   -4.0817    0.0000 C   0  0
    2.4554   -3.9154    0.0000 N   0  0
    2.5461   -3.0941    0.0000 N   0  0
    3.2631   -2.6860    0.0000 C   0  0
   -0.8173   -2.6274    0.0000 C   0  0
    0.0081   -2.6377    0.0000 C   0  0
    0.2730   -1.8560    0.0000 C   0  0
   -0.3886   -1.3624    0.0000 N   0  0
   -1.0624   -1.8392    0.0000 C   0  0
    1.0608   -1.6110    0.0000 O   0  0
   -0.9506   -5.4655    0.0000 C   0  0
   -1.4821   -6.0965    0.0000 C   0  0
 14 15  1  0
 15 18  2  0
  1 27  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  1  0
  3  4  1  0
  4 22  1  0
 26  5  1  0
  7 12  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  8  9  1  0
 24 25  1  0
 26 27  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  5  6  2  0
 28 31  2  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDC00161>
7.85387196432176

$$$$

  SciTegic          2D

 33 36  0  0  0  0            999 V2000
   10.4970    3.5854    0.0000 C   0  0
    9.7825    3.1729    0.0000 C   0  0
    9.7825    2.3479    0.0000 C   0  0
   10.4970    1.9354    0.0000 C   0  0
   10.4970    1.1104    0.0000 C   0  0
    9.7825    0.6979    0.0000 C   0  0
    9.0681    1.1104    0.0000 C   0  0
    8.3536    0.6979    0.0000 N   0  0
    7.6391    1.1104    0.0000 C   0  0
    7.6391    1.9354    0.0000 O   0  0
    6.9246    0.6979    0.0000 N   0  0
    6.2102    1.1104    0.0000 C   0  0
    5.4957    0.6979    0.0000 C   0  0
    4.7812    1.1104    0.0000 C   0  0
    4.7812    1.9354    0.0000 C   0  0
    4.0668    2.3479    0.0000 O   0  0
    3.3523    1.9354    0.0000 C   0  0
    3.3523    1.1104    0.0000 C   0  0
    2.6378    0.6979    0.0000 C   0  0
    1.9233    1.1104    0.0000 C   0  0
    1.1387    0.8555    0.0000 N   0  0
    0.6538    1.5229    0.0000 C   0  0
   -0.1712    1.5229    0.0000 N   0  0
   -0.5837    0.8085    0.0000 C   0  0
   -0.1712    0.0940    0.0000 O   0  0
   -1.4087    0.8085    0.0000 O   0  0
   -1.8212    0.0940    0.0000 C   0  0
    1.1387    2.1904    0.0000 N   0  0
    1.9233    1.9354    0.0000 C   0  0
    2.6378    2.3479    0.0000 C   0  0
    5.4957    2.3479    0.0000 C   0  0
    6.2102    1.9354    0.0000 C   0  0
    9.0681    1.9354    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 22 28  1  0
 28 29  1  0
 20 29  1  0
 29 30  2  0
 17 30  1  0
 15 31  1  0
 31 32  2  0
 12 32  1  0
  7 33  2  0
  3 33  1  0
M  END

><pIC50 value against TTDS00008>
8.53760200210104

><pIC50 value against TTDC00161>
7.74472749489669

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
    9.3027  -10.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3016  -11.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0164  -11.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0146  -10.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7300  -10.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307  -11.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4460  -11.6758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611  -11.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563  -10.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4404  -10.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868  -11.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8726  -11.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4360   -9.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1483   -8.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8603   -9.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5721   -8.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5682   -7.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8465   -7.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377   -7.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2784   -7.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0343   -7.8677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3593   -6.7162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1650   -6.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5816   -7.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4062   -7.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8151   -6.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3934   -5.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5703   -5.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578  -11.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437  -11.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289  -11.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205  -11.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079  -11.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030  -12.4955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169  -12.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358  -12.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866  -12.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7988   -5.0971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5882  -10.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880   -9.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  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 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 27 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.47495519296316

><pIC50 value against TTDC00161>
6.62893213772826

$$$$

  SciTegic07061118172D

 30 33  0  0  0  0            999 V2000
   15.1319   -0.0333    0.0000 C   0  0
   15.1307   -0.8607    0.0000 C   0  0
   15.8456   -1.2735    0.0000 C   0  0
   16.5620   -0.8602    0.0000 C   0  0
   16.5591   -0.0297    0.0000 C   0  0
   15.8438    0.3795    0.0000 C   0  0
   14.4159   -1.2726    0.0000 O   0  0
   15.8454   -2.0985    0.0000 O   0  0
   17.2771   -1.2716    0.0000 O   0  0
   17.2784   -2.0966    0.0000 C   0  0
   15.1308   -2.5109    0.0000 C   0  0
   13.7018   -0.8595    0.0000 C   0  0
   15.8413    1.2045    0.0000 N   0  0
   16.5545    1.6191    0.0000 C   0  0
   17.2681    1.2063    0.0000 N   0  0
   17.9808    1.6203    0.0000 C   0  0
   17.9788    2.4462    0.0000 C   0  0
   17.2581    2.8563    0.0000 C   0  0
   16.5483    2.4400    0.0000 N   0  0
   18.6963    1.2096    0.0000 N   0  0
   19.4098    1.6239    0.0000 C   0  0
   20.1231    1.2095    0.0000 C   0  0
   20.1139    2.8595    0.0000 N   0  0
   19.4039    2.4436    0.0000 C   0  0
   20.8344    2.4490    0.0000 C   0  0
   20.8349    1.6268    0.0000 C   0  0
   21.5460    1.2179    0.0000 C   0  0
   22.2572    1.6301    0.0000 C   0  0
   22.2527    2.4554    0.0000 C   0  0
   21.5410    2.8606    0.0000 C   0  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  3  8  1  0
 16 17  2  0
 17 18  1  0
  4  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 26  1  0
  8 11  1  0
 25 23  1  0
  5  6  2  0
 23 24  2  0
 24 21  1  0
  7 12  1  0
  6  1  1  0
 25 26  1  0
  6 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
  2  7  1  0
 29 30  1  0
 30 25  2  0
M  END

><pIC50 value against TTDS00008>
7.0268721464003

><pIC50 value against TTDC00161>
6.12726117252733

$$$$

          02060813472D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
   -1.8853   -4.9775    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8866   -5.8050    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1736   -6.2180    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4543   -5.8046    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4575   -4.9734    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1756   -4.5647    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2606   -6.2164    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9746   -5.8033    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6895   -6.2151    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9739   -4.9783    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4036   -5.8019    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1140   -6.2164    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8276   -5.8039    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8272   -4.9780    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1074   -4.5664    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3967   -4.9812    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5408   -4.5640    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2562   -4.9749    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2560   -5.7992    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9706   -6.2099    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9655   -4.5595    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6806   -4.9666    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6830   -5.7931    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4699   -6.0464    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9539   -5.3761    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4660   -4.7090    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7789   -5.3738    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1935   -6.0871    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0185   -6.0846    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1795   -3.7397    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1871   -2.9104    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3545   -3.7339    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.0044   -3.7497    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1750   -7.0430    0.0000 F   0  0  0  0  0  0           0  0  0
    8.7831   -6.8027    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1976   -7.5160    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7839   -8.2265    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1950   -8.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0204   -8.9394    0.0000 N   0  0  3  0  0  0           0  0  0
   10.4329   -8.2239    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0202   -7.5065    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4323   -9.6543    0.0000 C   0  0  0  0  0  0           0  0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 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  2  0     0  0
  4  7  1  0     0  0
  6 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 30 32  1  0     0  0
 15 16  2  0     0  0
 30 33  1  0     0  0
 16 11  1  0     0  0
  3 34  1  0     0  0
  7  8  1  0     0  0
 28 35  1  0     0  0
 14 17  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 36 41  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 19 20  1  0     0  0
 39 42  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.82390874094432

><pIC50 value against TTDC00161>
8.30980391997149

$$$$

          08180812482D 1   1.00000     0.00000     0

 36 42  0     0  0            999 V2000
    7.4791  -26.1194    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4780  -26.9483    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1941  -27.3619    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1923  -25.7058    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9091  -26.1157    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9139  -26.9437    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7028  -27.1950    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6950  -25.8553    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1812  -26.5206    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3307  -25.6775    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9949  -26.4311    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4770  -27.0949    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2972  -27.0112    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1485  -25.5878    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6289  -26.2591    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4157  -26.0097    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4217  -25.1841    0.0000 N   0  0  3  0  0  0           0  0  0
   12.6385  -24.9235    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0938  -24.7031    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0238  -25.1046    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8367  -25.0136    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0015  -24.2124    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2902  -23.8082    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6861  -24.3596    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7543  -23.8711    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7633  -25.7063    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7631  -24.8798    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0499  -26.1197    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2931  -25.7846    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7501  -26.3983    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1560  -27.1116    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9621  -26.9387    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1105  -27.9061    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6950  -28.6206    0.0000 C   0  0  3  0  0  0           0  0  0
   10.1061  -29.3376    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8685  -28.6180    0.0000 C   0  0  0  0  0  0           0  0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  5  4  2  0     0  0
 17 19  1  0     0  0
 20 21  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 21  1  0     0  0
 20  8  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  4  1  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 28 29  1  0     0  0
 10 14  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 28  2  0     0  0
 14 15  1  0     0  0
  7 33  1  0     0  0
  3  6  2  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 34 35  1  0     0  0
  7  9  1  0     0  0
 34 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDC00161>
7.69897000433602

$$$$

          08180812482D 1   1.00000     0.00000     0

 29 34  0     0  0            999 V2000
   16.2273   -3.3650    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2261   -4.1942    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9401   -4.6101    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9384   -2.9534    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6569   -3.3614    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6618   -4.1897    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4516   -4.4415    0.0000 N   0  0  3  0  0  0           0  0  0
   18.4438   -3.1007    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9312   -3.7687    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0804   -2.9255    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7454   -3.6763    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2288   -4.3428    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0493   -4.2562    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8986   -2.8329    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3803   -3.5068    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1681   -3.2569    0.0000 N   0  0  0  0  0  0           0  0  0
   22.1739   -2.4310    0.0000 N   0  0  3  0  0  0           0  0  0
   21.3898   -2.1701    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8446   -1.9488    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7720   -2.3526    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5854   -2.2588    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7519   -1.4570    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0386   -1.0544    0.0000 N   0  0  0  0  0  0           0  0  0
   18.4351   -1.6061    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5061   -1.1165    0.0000 O   0  0  0  0  0  0           0  0  0
   18.8615   -5.1545    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4438   -5.8669    0.0000 C   0  0  3  0  0  0           0  0  0
   18.8464   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6294   -5.8614    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 14 15  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  5  4  2  0     0  0
 17 19  1  0     0  0
 20 21  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 21  1  0     0  0
 20  8  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  4  1  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
  7 26  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 14  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.76955107862173

><pIC50 value against TTDC00161>
6.4294570601181

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -2.5306    1.1209    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5318    0.2935    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8169   -0.1194    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1005    0.2940    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1034    1.1245    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8187    1.5336    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8153   -0.9422    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5315   -1.3539    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5320   -2.1781    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8171   -2.5916    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1002   -2.1749    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1031   -1.3520    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3897   -0.9377    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3258   -1.3484    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3243   -2.1719    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0389   -2.5826    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7534   -2.1682    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7486   -1.3390    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0334   -0.9321    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0408   -3.4107    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3271   -3.8247    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7561   -3.8218    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7577   -4.6468    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0429   -5.0589    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0442   -5.8831    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7600   -6.2950    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4760   -5.8766    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4712   -5.0538    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3304   -6.2967    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3847   -5.8853    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3316   -7.1217    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0274   -0.1071    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2452    1.5332    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2454    2.3582    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
 20 21  2  0     0  0
 20 22  1  0     0  0
 16 20  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  2  0     0  0
 12  7  1  0     0  0
 24 25  1  0     0  0
  3  7  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 25 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  3  4  2  0     0  0
 29 31  1  0     0  0
 14 15  2  0     0  0
 19 32  1  0     0  0
  7  8  2  0     0  0
  1 33  1  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.42021640338319

><pIC50 value against TTDC00161>
7.88605664769316

$$$$

          11290711592D 1   1.00000     0.00000     0

 40 46  0     0  0            999 V2000
   -0.7745   -5.5319    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7757   -6.3573    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0626   -6.7690    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0644   -5.1202    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6492   -5.5284    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6495   -6.3573    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4379   -6.6132    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4375   -5.2720    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9219   -5.9437    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0825   -5.1037    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7426   -5.8600    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -6.5287    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0459   -6.4489    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7728   -4.5197    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5939   -4.4350    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7672   -3.6278    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0531   -3.2137    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4385   -3.7648    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4873   -5.1207    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5196   -3.2946    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6933   -7.3956    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4984   -7.5655    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0483   -6.9533    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1999   -5.5322    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1997   -6.3552    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9126   -5.1210    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6252   -5.5326    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3375   -5.1196    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0496   -5.5305    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0499   -6.3543    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3320   -6.7655    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6229   -6.3521    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7613   -6.7683    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.7600   -7.5913    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3965   -4.3487    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9046   -5.0161    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3886   -5.6900    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1789   -5.4365    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1805   -4.6068    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8478   -4.1249    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  2  0     0  0
  5  6  1  0     0  0
 24 26  1  0     0  0
 26 27  1  0     0  0
 10 36  1  0     0  0
 27 28  2  0     0  0
 11 12  1  0     0  0
 28 29  1  0     0  0
 12 13  1  0     0  0
 29 30  2  0     0  0
 37 13  1  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 14 15  2  0     0  0
  3  6  2  0     0  0
 33 34  1  0     0  0
 30 33  1  0     0  0
 36 37  1  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 35 36  2  0     0  0
 37 38  2  0     0  0
 38 39  1  0     0  0
 39 35  1  0     0  0
 16 17  1  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDC00161>
8.30102999566398

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   13.0736    1.3709    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0724    0.5435    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7872    0.1306    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5037    0.5440    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5008    1.3745    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7854    1.7836    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7889   -0.6922    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0727   -1.1039    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0722   -1.9281    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7871   -2.3416    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5040   -1.9249    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5010   -1.1020    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2145   -0.6877    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9300   -1.0984    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9284   -1.9219    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6431   -2.3326    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3575   -1.9182    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3528   -1.0890    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6376   -0.6821    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6449   -3.1607    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9313   -3.5747    0.0000 O   0  0  0  0  0  0           0  0  0
   17.3602   -3.5718    0.0000 N   0  0  0  0  0  0           0  0  0
   17.3619   -4.3968    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6470   -4.8089    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6484   -5.6331    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3642   -6.0450    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0802   -5.6266    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0754   -4.8038    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9345   -6.0467    0.0000 C   0  0  3  0  0  0           0  0  0
   15.2194   -5.6353    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9358   -6.8717    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6315    0.1429    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3590    1.7832    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3588    2.6082    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
 20 21  2  0     0  0
 20 22  1  0     0  0
 16 20  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  2  0     0  0
 12  7  1  0     0  0
 24 25  1  0     0  0
  3  7  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 25 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  3  4  2  0     0  0
 29 31  1  0     0  0
 14 15  2  0     0  0
 19 32  1  0     0  0
  7  8  2  0     0  0
  1 33  1  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDC00161>
8.52287874528034

$$$$

          11290711592D 1   1.00000     0.00000     0

 39 45  0     0  0            999 V2000
    1.6365   -5.2637    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6353   -6.0885    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3480   -6.5001    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3462   -4.8522    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0593   -5.2600    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0596   -6.0886    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8477   -6.3444    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8472   -5.0038    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3314   -5.6751    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4912   -4.8357    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1516   -5.5915    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6337   -6.2598    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -6.1801    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1822   -4.2519    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0029   -4.1674    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1761   -3.3606    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4624   -2.9466    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8483   -3.4975    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9282   -3.0277    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1028   -7.1263    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9075   -7.2961    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8083   -4.0784    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3129   -4.7482    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7981   -5.4260    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5925   -5.1726    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5955   -4.3390    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2632   -3.8586    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9237   -4.8520    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2094   -5.2647    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5052   -4.8524    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2097   -6.0896    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5054   -4.0275    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2085   -3.6168    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2085   -2.7926    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5066   -2.3795    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2232   -2.7966    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2198   -3.6195    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5079   -1.5537    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2066   -1.1396    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
 16 19  2  0     0  0
  9 11  1  0     0  0
  7 20  1  0     0  0
 10 15  1  0     0  0
 20 21  1  0     0  0
 14  8  1  0     0  0
 10 11  2  0     0  0
 23 24  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
 10 23  1  0     0  0
 11 12  1  0     0  0
 22 23  2  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
 24 13  1  0     0  0
 28 29  1  0     0  0
  1 28  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 29 31  2  0     0  0
 14 15  2  0     0  0
 30 32  1  0     0  0
  3  6  2  0     0  0
 32 33  2  0     0  0
  6  7  1  0     0  0
 33 34  1  0     0  0
  7  9  1  0     0  0
 34 35  2  0     0  0
  8  5  1  0     0  0
 35 36  1  0     0  0
  1  2  2  0     0  0
 36 37  2  0     0  0
 37 32  1  0     0  0
 15 16  1  0     0  0
 35 38  1  0     0  0
 16 17  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDC00161>
8.39794000867204

$$$$

  SciTegic01161211262D

 35 40  0  0  0  0            999 V2000
    2.6052   -6.2426    0.0000 C   0  0
    2.6041   -7.0721    0.0000 C   0  0
    3.3207   -7.4860    0.0000 C   0  0
    4.0389   -7.0716    0.0000 N   0  0
    4.0361   -6.2390    0.0000 C   0  0
    3.3189   -5.8288    0.0000 C   0  0
    4.7508   -5.8228    0.0000 O   0  0
    5.4686   -6.2336    0.0000 C   0  0
    5.4684   -7.0583    0.0000 C   0  0
    6.1853   -7.4691    0.0000 C   0  0
    6.9010   -7.0528    0.0000 C   0  0
    6.1776   -5.8145    0.0000 C   0  0
    6.8933   -6.2218    0.0000 C   0  0
    7.6018   -5.8057    0.0000 C   0  0
    7.5958   -4.9825    0.0000 C   0  0
    6.8754   -4.5771    0.0000 C   0  0
    6.1699   -4.9955    0.0000 C   0  0
    3.3135   -5.0046    0.0000 C   0  0
    4.0302   -4.5896    0.0000 C   0  0
    4.0281   -3.7632    0.0000 C   0  0
    3.3100   -3.3511    0.0000 N   0  0
    2.5926   -3.7711    0.0000 C   0  0
    2.5982   -4.5961    0.0000 N   0  0
    7.6199   -7.4618    0.0000 N   0  0
    8.4005   -7.1909    0.0000 C   0  0
    9.0812   -7.6607    0.0000 S   0  0
    8.6426   -6.3964    0.0000 N   0  0
    9.4695   -6.3800    0.0000 C   0  0
    9.7359   -7.1594    0.0000 C   0  0
   10.5422   -7.3170    0.0000 C   0  0
   11.0831   -6.6963    0.0000 C   0  0
   10.8120   -5.9153    0.0000 C   0  0
   10.0063   -5.7614    0.0000 C   0  0
    1.8737   -3.3623    0.0000 N   0  0
    1.1601   -3.7805    0.0000 C   0  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
 25 26  1  0
  5  6  2  0
  6  1  1  0
 26 29  1  0
 28 27  1  0
 27 25  2  0
 12 13  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 33 28  1  0
 15 16  2  0
 22 34  1  0
  7  8  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
7.05551732784983

><pIC50 value against TTDC00161>
7.35654732351381

$$$$

          11280715052D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    4.7792   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -4.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0625   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -3.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8250   -5.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3375   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875    0.0083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.0000   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8 11  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13 10  2  0     0  0
 14  7  1  0     0  0
 15 17  2  0     0  0
 16 12  2  0     0  0
 17 13  1  0     0  0
 18 15  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
  4  5  2  0     0  0
  8  7  1  0     0  0
 15 16  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.57186520597121

><pIC50 value against TTDC00161>
5.15490195998574

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.1000   -9.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -9.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8417   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -9.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -9.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5042   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -7.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292   -9.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375  -10.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667  -10.7292    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  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  2  0     0  0
 12 16  1  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 20  1  0     0  0
 17 12  1  0     0  0
 18 23  1  0     0  0
 19 13  1  0     0  0
 20 14  2  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 18  1  0     0  0
 26  9  1  0     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
  4  5  2  0     0  0
  8  7  2  0     0  0
 16 19  2  0     0  0
 18 24  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.69897000433602

><pIC50 value against TTDC00161>
5.74472749489669

$$$$

          11280715332D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
    1.6042    0.4708    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1042    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    3.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    3.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1000    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    3.7458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9792   -3.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8375   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -4.4917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0125    1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -2.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2667   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    2.0083    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5042   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14 13  1  0     0  0
 15  7  1  0     0  0
 16  9  2  0     0  0
 17  8  2  0     0  0
 18 28  1  0     0  0
 19 10  2  0     0  0
 20 18  2  0     0  0
 21  1  1  0     0  0
 22 18  1  0     0  0
 23 26  2  0     0  0
 24 22  1  0     0  0
 25 27  1  0     0  0
 26 16  1  0     0  0
 27 23  1  0     0  0
 28 33  1  0     0  0
 29 21  1  0     0  0
 30 12  1  0     0  0
 31 14  1  0     0  0
 32 25  1  0     0  0
 33 29  1  0     0  0
 34 24  1  0     0  0
 35 24  1  0     0  0
 36 32  1  0     0  0
 37 32  1  0     0  0
 38 30  2  0     0  0
 39 31  2  0     0  0
  3  8  1  0     0  0
  7  5  2  0     0  0
 17 23  1  0     0  0
 14 12  2  0     0  0
 10 11  1  0     0  0
 39 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDC00161>
5.86742015234026

$$$$

          11280715052D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    4.8417   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -8.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1792   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -9.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917   -8.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -9.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9625   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7917   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -6.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -8.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1542  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250  -10.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13 17  1  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16  6  1  0     0  0
 17 19  2  0     0  0
 18 14  2  0     0  0
 19 15  1  0     0  0
 20 13  1  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
 23 11  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 28  2  0     0  0
  5  4  1  0     0  0
  7 10  2  0     0  0
 18 17  1  0     0  0
 26 27  1  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.16941133131486

><pIC50 value against TTDC00161>
6.88605664769316

$$$$

  SciTegic01161211252D

 35 41  0  0  0  0            999 V2000
    0.4259  -11.0298    0.0000 C   0  0
    0.0043  -11.7340    0.0000 C   0  0
    0.3992  -12.4536    0.0000 C   0  0
    1.2241  -12.4691    0.0000 C   0  0
   -1.2277  -11.0221    0.0000 C   0  0
   -0.8202  -11.7419    0.0000 C   0  0
   -5.5833  -10.0500    0.0000 C   0  0
   -5.5833  -10.8750    0.0000 C   0  0
   -4.8713  -11.2833    0.0000 O   0  0
   -4.1593  -10.8750    0.0000 C   0  0
   -4.1593  -10.0500    0.0000 C   0  0
   -4.8713   -9.6333    0.0000 C   0  0
   -3.4454  -11.2885    0.0000 C   0  0
   -3.4498  -12.1136    0.0000 C   0  0
   -2.7368  -12.5270    0.0000 C   0  0
   -2.7358  -10.8765    0.0000 C   0  0
   -2.0222  -11.2862    0.0000 C   0  0
   -2.0174  -12.1200    0.0000 C   0  0
   -1.2221  -12.3718    0.0000 N   0  0
    1.8058  -10.4378    0.0000 C   0  0
    1.2471  -11.0458    0.0000 C   0  0
    1.6540  -11.7650    0.0000 C   0  0
    2.4637  -11.5988    0.0000 N   0  0
    2.5544  -10.7774    0.0000 N   0  0
    3.2714  -10.3693    0.0000 C   0  0
   -0.8089  -10.3107    0.0000 C   0  0
    0.0164  -10.3211    0.0000 C   0  0
    0.2814   -9.5393    0.0000 C   0  0
   -0.3803   -9.0457    0.0000 N   0  0
   -1.0540   -9.5225    0.0000 C   0  0
    1.0692   -9.2943    0.0000 O   0  0
   -0.8037  -13.0828    0.0000 C   0  0
   -1.2103  -13.8007    0.0000 C   0  0
   -2.0352  -13.8075    0.0000 C   0  0
   -2.4418  -14.5254    0.0000 O   0  0
  1 27  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  1  0
  3  4  1  0
  4 22  1  0
 26  5  1  0
  7 12  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  8  9  1  0
 24 25  1  0
 26 27  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  5  6  2  0
 28 31  2  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
 14 15  1  0
 33 34  1  0
 15 18  2  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDC00161>
7.79588001734407

$$$$

          05080814032D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    0.9272  -11.0185    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9261  -11.8453    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6404  -12.2580    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6386  -10.6060    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3536  -11.0148    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3585  -11.8454    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1498  -12.0975    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6342  -11.4226    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1420  -10.7537    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6361   -9.7814    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3900   -9.9724    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1968   -9.7973    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4472   -9.0126    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8916   -8.4022    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0825   -8.5819    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8360   -9.3664    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1407   -7.6161    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9459   -7.4389    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1950   -6.6530    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5021   -8.0477    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0003   -6.4757    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5551   -7.0866    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3597   -6.9099    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6095   -6.1232    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0486   -5.5132    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2460   -5.6930    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6880   -5.0861    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9154   -7.5189    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4950   -8.0994    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3191   -8.0882    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5150   -6.9528    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6438  -13.0845    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9277  -13.4954    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9265  -14.3192    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6405  -14.7330    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3574  -14.3172    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3552  -13.4948    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0725  -14.7276    0.0000 Cl  0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 18 20  2  0     0  0
  4  1  1  0     0  0
 19 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  2  3  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  3  6  2  0     0  0
 23 28  1  0     0  0
 13 14  2  0     0  0
 28 29  1  0     0  0
  1  2  2  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 28 31  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
 32 33  2  0     0  0
 16 11  1  0     0  0
 33 34  1  0     0  0
  9 11  1  0     0  0
 34 35  2  0     0  0
  6  7  1  0     0  0
 35 36  1  0     0  0
 14 17  1  0     0  0
 36 37  2  0     0  0
 37 32  1  0     0  0
  3 32  1  0     0  0
  7  8  1  0     0  0
 36 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.0301183562535

><pIC50 value against TTDC00161>
5.65995268233861

$$$$

  CDK    9/16/09,9:50

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.4592   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -1.7875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157   -1.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -2.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -2.7644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471   -2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839   -1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275   -1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530   -1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537   -1.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2809   -1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956   -0.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5860   -0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636   -0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998   -1.6903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964   -3.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  3  5  1  0  0  0  0 
 13 14  2  0  0  0  0 
  5  6  2  0  0  0  0 
 14 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  7  8  2  0  0  0  0 
 13 17  1  0  0  0  0 
  8  4  1  0  0  0  0 
  7 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
  8  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  4  1  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.49485002168009

><pIC50 value against TTDC00161>
5.53760200210104

$$$$

  SciTegic01161211232D

 28 31  0  0  0  0            999 V2000
    2.4712  -19.8693    0.0000 C   0  0
    2.4699  -20.6978    0.0000 C   0  0
    3.1836  -21.1110    0.0000 C   0  0
    3.9036  -20.6972    0.0000 C   0  0
    3.9005  -19.8654    0.0000 C   0  0
    3.1816  -19.4561    0.0000 C   0  0
    3.1777  -18.6303    0.0000 N   0  0
    3.8909  -18.2141    0.0000 C   0  0
    3.8870  -17.3883    0.0000 O   0  0
    4.6080  -18.6237    0.0000 N   0  0
    5.3213  -18.2074    0.0000 C   0  0
    6.0354  -18.6180    0.0000 C   0  0
    6.7481  -18.2024    0.0000 C   0  0
    6.7447  -17.3758    0.0000 C   0  0
    6.0226  -16.9664    0.0000 C   0  0
    5.3128  -17.3844    0.0000 C   0  0
    3.1823  -21.9333    0.0000 C   0  0
    3.8488  -23.0913    0.0000 S   0  0
    3.9361  -22.2702    0.0000 C   0  0
    4.6518  -21.8583    0.0000 C   0  0
    3.0409  -23.2620    0.0000 C   0  0
    2.6337  -22.5482    0.0000 C   0  0
    1.8139  -22.5449    0.0000 C   0  0
    1.4002  -23.2546    0.0000 N   0  0
    1.8123  -23.9692    0.0000 C   0  0
    2.6308  -23.9690    0.0000 N   0  0
    1.4038  -21.8281    0.0000 N   0  0
    7.4574  -16.9586    0.0000 Cl  0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 22  1  0
  7  8  1  0
  8  9  2  0
 21 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
 12 13  1  0
 23 27  1  0
  1  2  2  0
 14 28  1  0
M  END

><pIC50 value against TTDS00008>
7.02

><pIC50 value against TTDC00161>
5.92081875395237

$$$$

  SciTegic01161211232D

 28 31  0  0  0  0            999 V2000
   11.0778   -0.0045    0.0000 C   0  0
   11.0764   -0.8329    0.0000 C   0  0
   11.7901   -1.2463    0.0000 C   0  0
   12.5101   -0.8324    0.0000 C   0  0
   12.5069   -0.0006    0.0000 C   0  0
   11.7882    0.4086    0.0000 C   0  0
   11.7842    1.2344    0.0000 N   0  0
   12.4975    1.6507    0.0000 C   0  0
   12.4936    2.4765    0.0000 O   0  0
   13.2146    1.2411    0.0000 N   0  0
   13.9277    1.6573    0.0000 C   0  0
   14.6420    1.2468    0.0000 C   0  0
   15.3547    1.6624    0.0000 C   0  0
   15.3513    2.4889    0.0000 C   0  0
   14.6291    2.8983    0.0000 C   0  0
   13.9194    2.4804    0.0000 C   0  0
   11.7887   -2.0685    0.0000 C   0  0
   12.4554   -3.2265    0.0000 S   0  0
   12.5427   -2.4055    0.0000 C   0  0
   13.2584   -1.9935    0.0000 C   0  0
   11.6473   -3.3972    0.0000 C   0  0
   11.2403   -2.6835    0.0000 C   0  0
   10.4204   -2.6802    0.0000 C   0  0
   10.0068   -3.3899    0.0000 N   0  0
   10.4189   -4.1044    0.0000 C   0  0
   11.2374   -4.1042    0.0000 N   0  0
   10.0104   -1.9633    0.0000 N   0  0
   16.0716    1.2524    0.0000 Cl  0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 22  1  0
  7  8  1  0
  8  9  2  0
 21 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
 12 13  1  0
 23 27  1  0
  1  2  2  0
 13 28  1  0
M  END

><pIC50 value against TTDS00008>
7.55284196865778

><pIC50 value against TTDC00161>
6.68

$$$$

  SciTegic01161211232D

 35 40  0  0  0  0            999 V2000
    2.2912   -4.0270    0.0000 C   0  0
    2.2901   -4.8564    0.0000 C   0  0
    3.0067   -5.2704    0.0000 C   0  0
    3.7249   -4.8560    0.0000 N   0  0
    3.7221   -4.0233    0.0000 C   0  0
    3.0049   -3.6132    0.0000 C   0  0
    4.4368   -3.6071    0.0000 O   0  0
    5.1546   -4.0179    0.0000 C   0  0
    5.1544   -4.8427    0.0000 C   0  0
    5.8713   -5.2534    0.0000 C   0  0
    6.5870   -4.8372    0.0000 C   0  0
    5.8637   -3.5988    0.0000 C   0  0
    6.5794   -4.0061    0.0000 C   0  0
    7.2879   -3.5900    0.0000 C   0  0
    7.2819   -2.7669    0.0000 C   0  0
    6.5615   -2.3614    0.0000 C   0  0
    5.8560   -2.7798    0.0000 C   0  0
    2.9996   -2.7890    0.0000 C   0  0
    3.7163   -2.3739    0.0000 C   0  0
    3.7142   -1.5476    0.0000 C   0  0
    2.9961   -1.1354    0.0000 N   0  0
    2.2787   -1.5555    0.0000 C   0  0
    2.2843   -2.3804    0.0000 N   0  0
    7.3059   -5.2462    0.0000 N   0  0
    8.0866   -4.9752    0.0000 C   0  0
    8.7672   -5.4451    0.0000 O   0  0
    8.3287   -4.1808    0.0000 N   0  0
    9.1556   -4.1644    0.0000 C   0  0
    9.4220   -4.9436    0.0000 C   0  0
   10.2283   -5.1013    0.0000 C   0  0
   10.4981   -3.6997    0.0000 C   0  0
    9.6923   -3.5457    0.0000 C   0  0
    1.5598   -1.1467    0.0000 N   0  0
    0.8462   -1.5648    0.0000 C   0  0
   10.7691   -4.4807    0.0000 C   0  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
 25 26  1  0
  5  6  2  0
  6  1  1  0
 26 29  1  0
 28 27  1  0
 27 25  2  0
 12 13  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 35  2  0
 14 15  1  0
 35 31  1  0
  3  4  2  0
 31 32  2  0
 32 28  1  0
 15 16  2  0
 22 33  1  0
  7  8  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDC00161>
7.79588001734407

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
    9.1157   -1.2053    0.0000 C   0  0
    9.1145   -2.0335    0.0000 C   0  0
    9.8301   -2.4468    0.0000 C   0  0
   10.5472   -2.0330    0.0000 N   0  0
   10.5443   -1.2017    0.0000 C   0  0
    9.8283   -0.7922    0.0000 C   0  0
   11.2580   -0.7861    0.0000 O   0  0
   11.9747   -1.1963    0.0000 C   0  0
   11.9744   -2.0198    0.0000 C   0  0
   12.6903   -2.4298    0.0000 C   0  0
   13.4049   -2.0141    0.0000 C   0  0
   12.6827   -0.7778    0.0000 C   0  0
   13.3971   -1.1844    0.0000 C   0  0
   14.1045   -0.7690    0.0000 C   0  0
   14.0986    0.0529    0.0000 C   0  0
   13.3793    0.4576    0.0000 C   0  0
   12.6749    0.0399    0.0000 C   0  0
    9.8229    0.0308    0.0000 C   0  0
   10.5385    0.4452    0.0000 C   0  0
   10.5364    1.2702    0.0000 C   0  0
    9.8195    1.6818    0.0000 N   0  0
    9.1032    1.2623    0.0000 C   0  0
    9.1088    0.4387    0.0000 N   0  0
   14.1232   -2.4224    0.0000 N   0  0
   14.8408   -2.0152    0.0000 C   0  0
    8.3853    1.6706    0.0000 N   0  0
    7.6729    1.2530    0.0000 C   0  0
   15.5529   -2.4336    0.0000 N   0  0
   14.8470   -1.1895    0.0000 O   0  0
   16.2711   -2.0261    0.0000 C   0  0
   16.9832   -2.4444    0.0000 C   0  0
   16.2773   -1.2003    0.0000 C   0  0
   17.0114   -1.6668    0.0000 C   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
  5  6  2  0
 22 26  1  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 25 28  1  0
  1  2  2  0
 25 29  2  0
 13 14  2  0
 28 30  1  0
  5  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  1  0
  3  4  2  0
 30 33  1  0
M  END

><pIC50 value against TTDS00008>
5.65403845818686

><pIC50 value against TTDC00161>
6.6675615400844

$$$$

  SciTegic10241210162D

 36 39  0  0  0  0            999 V2000
    3.0643    3.6817    0.0000 C   0  0
    3.4768    2.9673    0.0000 O   0  0
    4.3018    2.9673    0.0000 C   0  0
    4.7143    3.6817    0.0000 O   0  0
    4.7143    2.2528    0.0000 N   0  0
    5.5393    2.2528    0.0000 C   0  0
    6.0242    2.9202    0.0000 N   0  0
    6.8088    2.6653    0.0000 C   0  0
    7.5233    3.0778    0.0000 C   0  0
    8.2378    2.6653    0.0000 C   0  0
    8.2378    1.8403    0.0000 C   0  0
    8.9522    1.4278    0.0000 S   0  0
    8.9522    0.6028    0.0000 C   0  0
    9.6667    0.1903    0.0000 C   0  0
    9.6667   -0.6347    0.0000 C   0  0
    8.9522   -1.0472    0.0000 C   0  0
    8.9522   -1.8722    0.0000 N   0  0
    9.6667   -2.2847    0.0000 C   0  0
    9.6667   -3.1097    0.0000 O   0  0
   10.3812   -1.8722    0.0000 N   0  0
   11.0957   -2.2847    0.0000 C   0  0
   11.8101   -1.8722    0.0000 C   0  0
   12.5246   -2.2847    0.0000 C   0  0
   12.5246   -3.1097    0.0000 C   0  0
   11.8101   -3.5222    0.0000 C   0  0
   11.0957   -3.1097    0.0000 C   0  0
   10.3812   -3.5222    0.0000 F   0  0
   13.2391   -1.8722    0.0000 C   0  0
   13.9535   -1.4597    0.0000 F   0  0
   13.6516   -2.5867    0.0000 F   0  0
   12.8266   -1.1577    0.0000 F   0  0
    8.2378   -0.6347    0.0000 C   0  0
    8.2378    0.1903    0.0000 C   0  0
    7.5233    1.4278    0.0000 C   0  0
    6.8088    1.8403    0.0000 C   0  0
    6.0242    1.5854    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 21 26  1  0
 26 27  1  0
 23 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 16 32  1  0
 32 33  2  0
 13 33  1  0
 11 34  1  0
 34 35  2  0
  8 35  1  0
 35 36  1  0
  6 36  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00161>
8

$$$$

          02060813472D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
   -3.3307  -18.2155    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3246  -19.0405    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6068  -19.4478    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8953  -19.0303    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9014  -18.2054    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6192  -17.7979    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4695  -19.0179    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4756  -18.1929    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9564  -19.0055    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6740  -19.4128    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3856  -18.9954    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3817  -18.1664    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6639  -17.7590    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9502  -18.1805    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0932  -17.7489    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8109  -18.1563    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8170  -18.9813    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5347  -19.3886    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5224  -17.7387    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2400  -18.1462    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2463  -18.9712    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0304  -19.2193    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5113  -18.5519    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7538  -19.2573    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3464  -19.9751    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5788  -19.2511    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9964  -19.9626    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6254  -16.9730    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8004  -16.9668    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.4503  -16.9792    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6315  -16.1480    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6006  -20.2728    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5889  -20.6804    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0064  -21.3919    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5990  -22.1096    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0165  -22.8211    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1788  -19.4393    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2471  -19.4268    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0232  -17.8868    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3363  -18.5457    0.0000 N   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  8  2  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
 12 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 21  2  0     0  0
 20 19  2  0     0  0
 19 16  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 24 25  2  0     0  0
 24 26  1  0     0  0
 26 27  1  0     0  0
  6 28  1  0     0  0
 28 29  1  0     0  0
 28 30  1  0     0  0
 28 31  1  0     0  0
  3 32  1  0     0  0
 27 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  7 38  1  0     0  0
 38  9  1  0     0  0
  4 37  1  0     0  0
 37  7  1  0     0  0
 23 39  1  0     0  0
 39 20  1  0     0  0
 23 40  1  0     0  0
 40 24  1  0     0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SLB  4   1   1   2   2   3   3   4   4
M  SAL   1  1  38
M  SBL   1  2  36  37
M  SMT   1 N
M  SAL   2  1  37
M  SBL   2  2  38  39
M  SMT   2 N
M  SAL   3  1  39
M  SBL   3  2  40  41
M  SMT   3 N
M  SAL   4  1  40
M  SBL   4  2  42  43
M  SMT   4 N
M  END

><pIC50 value against TTDS00008>
8.26760624017703

><pIC50 value against TTDC00161>
8.55284196865778

$$$$

          11280715412D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    0.7542   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4667   -1.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -1.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2875    2.7708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6750   -1.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0375    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583    3.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    3.4458    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4792    0.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6750    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3875   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2625   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11 12  1  0     0  0
 12 10  1  0     0  0
 13  2  1  0     0  0
 14 19  1  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17  6  1  0     0  0
 18  9  1  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22  9  1  0     0  0
 23  9  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 24  1  0     0  0
 27 25  2  0     0  0
 28 27  1  0     0  0
  5  2  1  0     0  0
 28 26  2  0     0  0
 10 14  2  0     0  0
 11  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDC00161>
6.15490195998574

$$$$

          02060813462D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    7.1163  -11.1006    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1149  -11.9283    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8280  -12.3412    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5472  -11.9277    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5442  -11.0967    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8260  -10.6879    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2621  -12.3396    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9762  -11.9264    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6910  -12.3382    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9755  -11.1014    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4051  -11.9251    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1155  -12.3397    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8291  -11.9272    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8288  -11.1013    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1089  -10.6896    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3983  -11.1044    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5423  -10.6872    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2577  -11.0981    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2576  -11.9223    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9722  -12.3332    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9670  -10.6828    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6821  -11.0897    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6845  -11.9164    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4713  -12.1695    0.0000 N   0  0  3  0  0  0           0  0  0
   16.9553  -11.4994    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4675  -10.8321    0.0000 N   0  0  0  0  0  0           0  0  0
   17.7803  -11.4970    0.0000 N   0  0  0  0  0  0           0  0  0
   18.1949  -12.2102    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0199  -12.2078    0.0000 O   0  0  0  0  0  0           0  0  0
   17.7845  -12.9260    0.0000 O   0  0  0  0  0  0           0  0  0
   18.1991  -13.6392    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8221   -9.8629    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8145   -9.0337    0.0000 F   0  0  0  0  0  0           0  0  0
    8.6471   -9.8572    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9971   -9.8729    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8265  -13.1662    0.0000 F   0  0  0  0  0  0           0  0  0
   16.7285  -12.9535    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 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  2  0     0  0
  4  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
  6 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 32 34  1  0     0  0
  7  8  1  0     0  0
 32 35  1  0     0  0
 14 17  1  0     0  0
  3 36  1  0     0  0
 24 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.3767507096021

><pIC50 value against TTDC00161>
5.2518119729938

$$$$

  CDK    6/4/10,11:41

 41 46  0  0  0  0  0  0  0  0999 V2000
    9.3277  -16.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3266  -17.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0414  -17.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0396  -15.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7550  -16.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7557  -17.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4710  -17.5633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861  -17.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1813  -16.3186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4654  -15.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118  -17.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976  -17.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6132  -15.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6130  -15.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4610  -15.0864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1733  -14.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8853  -15.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5971  -14.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5932  -13.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8715  -13.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1627  -13.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3034  -13.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0593  -13.7552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3843  -12.6037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1900  -12.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6066  -13.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4312  -13.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8401  -12.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4184  -11.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953  -11.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828  -17.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687  -17.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539  -17.5662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455  -17.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329  -17.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280  -18.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419  -18.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608  -18.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116  -18.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4437  -13.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4346  -12.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 21 40  1  0  0  0  0 
  4  1  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.48148606012211

><pIC50 value against TTDC00161>
6.48148606012211

$$$$

          02060813462D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   -5.2678  -18.6769    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2691  -19.5046    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5561  -19.9175    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8368  -19.5040    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8400  -18.6730    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5581  -18.2642    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1219  -19.9159    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4079  -19.5027    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6930  -19.9145    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4085  -18.6777    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9789  -19.5014    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2685  -19.9160    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4451  -19.5035    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4447  -18.6776    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2751  -18.2659    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9858  -18.6807    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1583  -18.2634    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8737  -18.6744    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8735  -19.4986    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5881  -19.9095    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5830  -18.2590    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2981  -18.6660    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3005  -19.4927    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0874  -19.7458    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5714  -19.0757    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0835  -18.4084    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3964  -19.0733    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8109  -19.7865    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6359  -19.7841    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4005  -20.5023    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8151  -21.2155    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5620  -17.4392    0.0000 S   0  0  0  0  0  0           0  0  0
   -5.2783  -17.0300    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.9950  -16.6145    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.6898  -17.7451    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.8640  -16.3167    0.0000 F   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 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  2  0     0  0
  4  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
  6 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 33 34  1  0     0  0
  7  8  1  0     0  0
 33 35  1  0     0  0
 14 17  1  0     0  0
 33 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.88605664769316

><pIC50 value against TTDC00161>
8

$$$$

          08180812492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -5.2540   -7.4845    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2554   -8.3122    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5423   -8.7251    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5443   -7.0718    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8262   -7.4806    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8251   -8.3080    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1093   -8.7189    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3938   -8.3037    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3989   -7.4731    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1154   -7.0659    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9689   -7.0727    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.9704   -8.7237    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.6899   -8.3101    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6912   -7.4857    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1200   -6.2409    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4079   -5.8244    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6957   -6.2365    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7101   -4.5865    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4188   -5.0047    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9882   -4.9948    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9854   -5.8209    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2726   -6.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4421   -5.8159    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4392   -4.9898    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2782   -4.5770    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2822   -3.7520    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9987   -3.3429    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4303   -3.3361    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1468   -3.7451    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1472   -4.5749    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8627   -4.9839    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5762   -4.5679    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5696   -3.7386    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8534   -3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2932   -4.9760    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  2  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 10 15  1  0     0  0
 31 32  2  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
  7  8  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9.7

><pIC50 value against TTDC00161>
6

$$$$

          11280715482D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    1.2792   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.0292   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.1500   -3.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3125    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
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   -0.1500   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.1667   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.5375    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.3542    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.5417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
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 10  6  1  0     0  0
 11  3  1  0     0  0
 12 19  1  0     0  0
 13  8  1  0     0  0
 14  6  2  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18  7  1  0     0  0
 19 22  2  0     0  0
 20 15  1  0     0  0
 21  4  1  0     0  0
 22 17  1  0     0  0
 23 16  2  0     0  0
 24 20  2  0     0  0
 25 26  1  0     0  0
 26 15  2  0     0  0
 27 25  2  0     0  0
 28 24  1  0     0  0
 29 21  1  0     0  0
  3  4  2  0     0  0
  9  7  1  0     0  0
 23 19  1  0     0  0
 27 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.58502665202918

><pIC50 value against TTDC00161>
6.47

$$$$

          08180812492D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.1604  -26.1914    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1591  -27.0191    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8722  -27.4320    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8702  -25.7785    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5885  -26.1874    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5895  -27.0148    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3055  -27.4259    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0209  -27.0105    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0159  -26.1799    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2993  -25.7727    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2946  -24.9476    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0068  -24.5310    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5778  -24.5392    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0022  -23.7059    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4441  -27.4305    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4429  -28.2556    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4393  -29.9029    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1568  -29.4869    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1548  -28.6640    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7248  -29.4885    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7281  -28.6679    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0203  -28.2566    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3087  -28.6647    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3093  -29.4885    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0178  -29.8961    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5954  -29.9018    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1197  -29.4901    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5946  -28.2515    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1204  -28.6633    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625  -23.2161    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4031  -22.4329    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5780  -22.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3276  -23.2237    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 21  2  0     0  0
  7  8  2  0     0  0
 20 17  2  0     0  0
  5  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 11 13  2  0     0  0
 23 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 14 30  1  0     0  0
 12 14  1  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  1  2  2  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDC00161>
5.85387196432176

$$$$

  SciTegic01161211252D

 42 48  0  0  0  0            999 V2000
   12.2020   -1.2220    0.0000 C   0  0
   12.2009   -2.0502    0.0000 C   0  0
   12.9164   -2.4634    0.0000 C   0  0
   13.6335   -2.0497    0.0000 N   0  0
   13.6307   -1.2184    0.0000 C   0  0
   12.9146   -0.8088    0.0000 C   0  0
   14.3443   -0.8028    0.0000 O   0  0
   15.0610   -1.2130    0.0000 C   0  0
   15.0608   -2.0364    0.0000 C   0  0
   15.7766   -2.4466    0.0000 C   0  0
   16.4912   -2.0309    0.0000 C   0  0
   15.7690   -0.7945    0.0000 C   0  0
   16.4836   -1.2012    0.0000 C   0  0
   17.1910   -0.7858    0.0000 C   0  0
   17.1850    0.0362    0.0000 C   0  0
   16.4657    0.4410    0.0000 C   0  0
   15.7613    0.0232    0.0000 C   0  0
   12.9093    0.0141    0.0000 C   0  0
   13.6249    0.4285    0.0000 C   0  0
   13.6228    1.2536    0.0000 C   0  0
   12.9058    1.6651    0.0000 N   0  0
   12.1895    1.2457    0.0000 C   0  0
   12.1951    0.4220    0.0000 N   0  0
   17.2090   -2.4393    0.0000 N   0  0
   17.9885   -2.1688    0.0000 C   0  0
   18.6680   -2.6379    0.0000 N   0  0
   18.2302   -1.3755    0.0000 N   0  0
   19.0558   -1.3591    0.0000 C   0  0
   19.3218   -2.1373    0.0000 C   0  0
   20.1268   -2.2946    0.0000 C   0  0
   20.6669   -1.6749    0.0000 C   0  0
   20.3962   -0.8952    0.0000 C   0  0
   19.5917   -0.7415    0.0000 C   0  0
   11.4717    1.6539    0.0000 N   0  0
   10.7592    1.2364    0.0000 C   0  0
   10.0414    1.6446    0.0000 C   0  0
    9.3290    1.2271    0.0000 C   0  0
    8.5760    1.5574    0.0000 N   0  0
    8.0275    0.9402    0.0000 C   0  0
    8.4451    0.2276    0.0000 C   0  0
    9.2517    0.4047    0.0000 C   0  0
    8.3996    2.3642    0.0000 C   0  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
 25 26  1  0
  5  6  2  0
  6  1  1  0
 26 29  1  0
 28 27  1  0
 27 25  2  0
 12 13  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 33 28  1  0
 15 16  2  0
 22 34  1  0
  7  8  1  0
 34 35  1  0
 16 17  1  0
 35 36  1  0
 17 12  2  0
 36 37  1  0
 37 38  1  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 37  1  0
 19 20  1  0
 38 42  1  0
M  END

><pIC50 value against TTDS00008>
5.68634365338197

><pIC50 value against TTDC00161>
8.69897000433602

$$$$

          11280714562D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
   -1.3750    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875    0.0250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5875    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875   -0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0833    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -3.1250    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7958    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3250    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -0.7625    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9250   -4.6875    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8000    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -2.3375    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2250   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500    4.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8750    2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1875    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208    3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375    3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125    5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125    4.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
 14  8  1  1     0  0
  9 13  2  0     0  0
 10  4  1  0     0  0
 11  3  1  1     0  0
 12 25  1  0     0  0
 13  6  1  0     0  0
 14 19  1  0     0  0
 15  8  1  0     0  0
 16  8  1  0     0  0
 17 11  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21 27  1  0     0  0
 22 10  1  0     0  0
 23 10  2  0     0  0
 24 15  1  0     0  0
 25 16  1  0     0  0
 26  7  1  0     0  0
 27 29  2  0     0  0
 28 22  2  0     0  0
 29 23  1  0     0  0
 30 21  1  0     0  0
 31 12  1  0     0  0
 32 30  2  0     0  0
 33 30  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
  5  4  2  0     0  0
  7  9  1  0     0  0
 14 20  1  0     0  0
 28 27  1  0     0  0
 12 24  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.92445303860747

><pIC50 value against TTDC00161>
6.60205999132796

$$$$

          11290713132D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    7.5944  -25.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5932  -26.4482    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3081  -26.8610    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0245  -26.4477    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0216  -25.6172    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3063  -25.2080    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3038  -24.3830    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0170  -23.9684    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7342  -24.3832    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4470  -23.9693    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4449  -23.1434    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7242  -22.7332    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0144  -23.1495    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8798  -25.2085    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8831  -24.3825    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1694  -23.9703    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4540  -24.3830    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4568  -25.2123    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1712  -25.6208    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1625  -24.3800    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1645  -25.2050    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8759  -23.9657    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5914  -24.3764    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5909  -25.2011    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3056  -25.6117    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0200  -25.1974    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0153  -24.3681    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3001  -23.9612    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2979  -22.7406    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7361  -25.6071    0.0000 C   0  0  3  0  0  0           0  0  0
   15.4458  -26.0167    0.0000 F   0  0  0  0  0  0           0  0  0
   15.1471  -24.8918    0.0000 F   0  0  0  0  0  0           0  0  0
   14.3299  -26.3252    0.0000 F   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  5  1  0     0  0
 10 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
 13  8  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 13 29  1  0     0  0
  1 14  1  0     0  0
 26 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 30 32  1  0     0  0
  3  4  2  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.1518108830086

><pIC50 value against TTDC00161>
5.56863623584101

$$$$

  SciTegic08171211332D

 34 38  0  0  0  0            999 V2000
   15.6269  -15.5441    0.0000 C   0  0
   15.2939  -16.2984    0.0000 O   0  0
   14.4741  -16.3872    0.0000 C   0  0
   14.1411  -17.1416    0.0000 C   0  0
   13.3214  -17.2304    0.0000 C   0  0
   12.8346  -16.5648    0.0000 C   0  0
   12.0148  -16.6536    0.0000 C   0  0
   11.5279  -15.9881    0.0000 C   0  0
   11.8609  -15.2337    0.0000 C   0  0
   12.6807  -15.1449    0.0000 C   0  0
   13.1675  -15.8105    0.0000 C   0  0
   13.9874  -15.7217    0.0000 C   0  0
   10.7082  -16.0769    0.0000 C   0  0
   10.2981  -16.7923    0.0000 C   0  0
    9.4911  -16.6234    0.0000 N   0  0
    9.4023  -15.8036    0.0000 C   0  0
    8.6869  -15.3936    0.0000 C   0  0
    7.9742  -15.8081    0.0000 C   0  0
    7.2587  -15.3982    0.0000 C   0  0
    7.2561  -14.5736    0.0000 C   0  0
    7.9688  -14.1590    0.0000 C   0  0
    8.6842  -14.5690    0.0000 C   0  0
    9.3971  -14.1545    0.0000 C   0  0
    6.5406  -14.1636    0.0000 S   0  3
    5.8279  -14.5781    0.0000 C   0  0
    6.5381  -13.3390    0.0000 O   0  5
   10.1545  -15.4658    0.0000 N   0  0
   10.3234  -14.6588    0.0000 C   0  0
   10.6359  -17.5445    0.0000 C   0  0
   11.4563  -17.6281    0.0000 C   0  0
   11.7940  -18.3803    0.0000 C   0  0
   11.3115  -19.0489    0.0000 N   0  0
   10.4912  -18.9653    0.0000 C   0  0
   10.1534  -18.2131    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  1  0
 11 12  2  0
  3 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 16 27  1  0
 13 27  1  0
 27 28  1  0
 14 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
M  CHG  2  24   1  26  -1
M  END

><pIC50 value against TTDS00008>
5.82390874094432

><pIC50 value against TTDC00161>
7.92081875395237

$$$$

  Mrv0541 04051115152D          

 41 45  0  0  0  0            999 V2000
    1.5410   -2.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -3.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7472    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 33 28  2  0  0  0  0
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 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 39 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.50863830616573

><pIC50 value against TTDC00161>
8

$$$$

          05270816392D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -3.9084   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9097   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1988   -1.6616    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2008   -0.0134    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4849   -0.4209    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4797   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6893   -1.5011    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6979   -0.1599    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2098   -0.8272    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3685    0.5935    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5488    0.6901    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3873    1.4997    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1074    1.9033    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7136    1.3432    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0569    0.0193    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.0984   -1.3971    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.2392    0.7862    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6872    1.0280    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3597    1.8437    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6211   -0.0143    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6217    0.8082    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.3343    1.2188    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3330   -0.4262    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3351    2.0413    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4286   -2.2813    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.9740   -2.8970    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6228   -2.4456    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6231    2.4532    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0477    2.4520    0.0000 C   0  0  0  0  0  0           0  0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
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  4  1  1  0     0  0
 12 25  2  0     0  0
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  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
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 13 14  1  0     0  0
 31 32  1  0     0  0
 14 10  1  0     0  0
 31 33  1  0     0  0
 15 16  2  0     0  0
 30 34  1  0     0  0
  6  7  1  0     0  0
 30 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00161>
7.18045606445813

$$$$

  SciTegic01161211252D

 35 41  0  0  0  0            999 V2000
    0.5134   -8.4673    0.0000 C   0  0
    0.0918   -9.1716    0.0000 C   0  0
    0.4867   -9.8911    0.0000 C   0  0
    1.3116   -9.9066    0.0000 C   0  0
   -1.1402   -8.4596    0.0000 C   0  0
   -0.7327   -9.1794    0.0000 C   0  0
   -5.4958   -7.4875    0.0000 C   0  0
   -5.4958   -8.3125    0.0000 C   0  0
   -4.7838   -8.7208    0.0000 O   0  0
   -4.0718   -8.3125    0.0000 C   0  0
   -4.0718   -7.4875    0.0000 C   0  0
   -4.7838   -7.0708    0.0000 C   0  0
   -3.3579   -8.7260    0.0000 C   0  0
   -3.3623   -9.5511    0.0000 C   0  0
   -2.6493   -9.9645    0.0000 C   0  0
   -2.6483   -8.3140    0.0000 C   0  0
   -1.9347   -8.7237    0.0000 C   0  0
   -1.9299   -9.5575    0.0000 C   0  0
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    1.8933   -7.8753    0.0000 C   0  0
    1.3346   -8.4833    0.0000 C   0  0
    1.7415   -9.2025    0.0000 C   0  0
    2.5512   -9.0363    0.0000 N   0  0
    2.6419   -8.2149    0.0000 N   0  0
    3.3589   -7.8068    0.0000 C   0  0
   -0.7214   -7.7482    0.0000 C   0  0
    0.1039   -7.7586    0.0000 C   0  0
    0.3689   -6.9768    0.0000 C   0  0
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   -0.9665   -6.9600    0.0000 C   0  0
    1.1567   -6.7318    0.0000 O   0  0
   -0.7182  -10.5221    0.0000 C   0  0
   -1.1263  -11.2391    0.0000 C   0  0
   -0.7094  -11.9510    0.0000 C   0  0
   -1.1175  -12.6680    0.0000 C   0  0
 15 18  2  0
  1 27  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  1  0
  3  4  1  0
  4 22  1  0
 26  5  1  0
  7 12  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  8  9  1  0
 24 25  1  0
 26 27  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  5  6  2  0
 28 31  2  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
 14 15  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00161>
8

$$$$

  CDK    6/4/10,11:42

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.1745   -6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   -7.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6216   -7.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -6.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -6.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724   -7.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -8.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -8.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -8.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -8.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -4.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622   -4.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -5.8562    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.60397510339141

><pIC50 value against TTDC00161>
5.40219515759571

$$$$

          02060813472D 1   1.00000     0.00000     0

 45 50  0     0  0            999 V2000
   -2.0640    1.5950    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0654    0.7675    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3523    0.3545    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6330    0.7679    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6362    1.5991    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3543    2.0078    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0818    0.3561    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7958    0.7692    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5107    0.3574    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7952    1.5942    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2249    0.7705    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9352    0.3561    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6488    0.7686    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.2179    1.5913    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3620    2.0085    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0775    1.5976    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0773    0.7733    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.7868    2.0130    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5019    1.6059    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5043    0.7793    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2911    0.5261    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7751    1.1964    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2873    1.8635    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6001    1.1987    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0147    0.4854    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8397    0.4878    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3583    2.8328    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3659    3.6621    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.5333    2.8385    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.1832    2.8228    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.3538   -0.4705    0.0000 F   0  0  0  0  0  0           0  0  0
    8.6043   -0.2302    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -0.2286    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3688   -0.9435    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7835   -1.6577    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6128   -1.6526    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0193   -0.9372    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8443   -0.9314    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3324   -1.6021    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1114   -1.3391    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1006   -0.5014    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3217   -0.2641    0.0000 C   0  0  0  0  0  0           0  0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 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  2  0     0  0
  4  7  1  0     0  0
  6 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 30 32  1  0     0  0
 15 16  2  0     0  0
 30 33  1  0     0  0
 16 11  1  0     0  0
  3 34  1  0     0  0
  7  8  1  0     0  0
 28 35  1  0     0  0
 14 17  1  0     0  0
 35 36  2  0     0  0
 36 37  1  0     0  0
 17 18  1  0     0  0
 37 38  2  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
 18 19  2  0     0  0
 39 40  2  0     0  0
 40 35  1  0     0  0
  4  5  1  0     0  0
 40 41  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 42 43  1  0     0  0
 43 44  2  0     0  0
 44 45  1  0     0  0
 45 41  2  0     0  0
 41 42  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.29242982390206

><pIC50 value against TTDC00161>
5.88605664769316

$$$$

          05270816392D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    6.2036   -0.7539    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2023   -1.5790    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9132   -1.9906    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9112   -0.3424    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6272   -0.7499    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6324   -1.5790    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4228   -1.8301    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4140   -0.4889    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9023   -1.1562    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7436    0.2645    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5633    0.3611    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7247    1.1707    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0046    1.5744    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3984    1.0142    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0551   -0.3097    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7241   -1.0654    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2105   -1.7261    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0300   -1.6372    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8723   -0.2147    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3634   -0.8779    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1458   -0.6157    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1383    0.2095    0.0000 N   0  0  3  0  0  0           0  0  0
   11.3512    0.4572    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7992    0.6990    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4718    1.5147    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4910   -0.3433    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4903    0.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7777    0.8898    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7791   -0.7552    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7770    1.7123    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6834   -2.6102    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1381   -3.2260    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4893   -2.7746    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0643    2.1230    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0636    2.9455    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3523    1.7112    0.0000 C   0  0  0  0  0  0           0  0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
  7 31  1  0     0  0
 13 14  1  0     0  0
 31 32  1  0     0  0
 14 10  1  0     0  0
 31 33  1  0     0  0
 15 16  2  0     0  0
 30 34  1  0     0  0
  6  7  1  0     0  0
 34 35  1  0     0  0
  7  9  1  0     0  0
 34 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.69897000433602

><pIC50 value against TTDC00161>
7.33724216831843

$$$$

          02060813462D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   -4.7590   -0.3620    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7603   -1.1896    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0473   -1.6026    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3280   -1.1891    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3312   -0.3580    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0493    0.0507    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6131   -1.6009    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8991   -1.1878    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1842   -1.5996    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8998   -0.3628    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4701   -1.1864    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2402   -1.6010    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9538   -1.1885    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9535   -0.3627    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2336    0.0491    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4771   -0.3657    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6670    0.0515    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3825   -0.3595    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3822   -1.1837    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0968   -1.5945    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    0.0559    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8068   -0.3511    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8093   -1.1778    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5961   -1.4309    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0801   -0.7608    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5922   -0.0935    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9051   -0.7583    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3196   -1.4716    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1446   -1.4691    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9092   -2.1873    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3238   -2.9006    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0532    0.8757    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.0608    1.7050    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.2282    0.8814    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.8781    0.8657    0.0000 F   0  0  0  0  0  0           0  0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 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  2  0     0  0
  4  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
  6 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 32 34  1  0     0  0
  7  8  1  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.97881070093006

><pIC50 value against TTDC00161>
6.16749108729376

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    0.9417   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625   -5.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9292   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -5.8750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7500   -4.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7667   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -1.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1750    0.1458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7500   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1750   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375   -3.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2417   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -5.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  7  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12 21  1  0     0  0
 13  6  1  0     0  0
 14  8  1  0     0  0
 15  6  2  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20  7  1  0     0  0
 21 24  2  0     0  0
 22 13  1  0     0  0
 23 27  1  0     0  0
 24 17  1  0     0  0
 25 16  2  0     0  0
 26 18  1  0     0  0
 27 19  2  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 22  1  0     0  0
 31 28  1  0     0  0
 32 30  2  0     0  0
 33 29  1  0     0  0
 34 32  1  0     0  0
  4  3  1  0     0  0
 23 26  2  0     0  0
 14  9  2  0     0  0
 25 21  1  0     0  0
 34 33  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.21

><pIC50 value against TTDC00161>
7.55284196865778

$$$$

          11290713132D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -2.2681  -14.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2693  -15.7982    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5544  -16.2110    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8380  -15.7977    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8409  -14.9672    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5562  -14.5580    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5587  -13.7330    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8455  -13.3184    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1283  -13.7332    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5845  -13.3193    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5824  -12.4934    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1383  -12.0832    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8481  -12.4995    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9827  -14.5585    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9794  -13.7325    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6932  -13.3203    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4085  -13.7330    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4057  -14.5623    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6913  -14.9708    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3000  -13.7300    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3020  -14.5550    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0134  -13.3157    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7289  -13.7264    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7284  -14.5511    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4431  -14.9617    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1575  -14.5474    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1528  -13.7181    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4376  -13.3112    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5646  -12.0906    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8736  -14.9571    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5833  -15.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2846  -14.2418    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4674  -15.6752    0.0000 F   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  5  1  0     0  0
 10 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
 13  8  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 13 29  1  0     0  0
  1 14  1  0     0  0
 26 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 30 32  1  0     0  0
  3  4  2  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.75202673363819

><pIC50 value against TTDC00161>
6.29756946355447

$$$$

          11280714562D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
   -0.0625   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7250    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -1.2250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7708    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -4.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4833    0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9875    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -1.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2375   -5.7792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4875   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -3.4292    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5375   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625    3.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4375    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    1.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5000    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    4.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792    3.8958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
 14  8  1  6     0  0
  9 13  2  0     0  0
 10  4  1  0     0  0
 11  3  1  1     0  0
 12 25  1  0     0  0
 13  6  1  0     0  0
 14 19  1  0     0  0
 15  8  1  0     0  0
 16  8  1  0     0  0
 17 11  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21 27  1  0     0  0
 22 10  1  0     0  0
 23 10  2  0     0  0
 24 15  1  0     0  0
 25 16  1  0     0  0
 26  7  1  0     0  0
 27 29  2  0     0  0
 28 22  2  0     0  0
 29 23  1  0     0  0
 30 21  1  0     0  0
 31 12  1  0     0  0
 32 30  2  0     0  0
 33 30  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
  5  4  2  0     0  0
  7  9  1  0     0  0
 14 20  1  0     0  0
 28 27  1  0     0  0
 12 24  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.92445303860747

><pIC50 value against TTDC00161>
6.60205999132796

$$$$

  CDK    9/16/09,9:50

 23 26  0  0  0  0  0  0  0  0999 V2000
   -3.9671    2.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585    2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7954    1.2528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090    1.6026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252    0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699    0.2753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411    1.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961    1.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    1.3617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    1.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716    2.5883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    3.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601    2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    1.3499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -1.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529    0.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  3  5  1  0  0  0  0 
 13 14  2  0  0  0  0 
  5  6  2  0  0  0  0 
 14 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  7  8  2  0  0  0  0 
 13 17  1  0  0  0  0 
  8  4  1  0  0  0  0 
  7 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
  8  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  4  1  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.15490195998574

><pIC50 value against TTDC00161>
5.22184874961636

$$$$

          08180812492D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.5705  -29.2323    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5692  -30.0598    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2822  -30.4727    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2802  -28.8194    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9984  -29.2282    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9995  -30.0556    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7153  -30.4666    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4307  -30.0513    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4256  -29.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7092  -28.8136    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8557  -28.8203    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8541  -30.4713    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1402  -30.0578    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1416  -29.2335    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7044  -27.9886    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4166  -27.5721    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1288  -27.9841    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1145  -26.3342    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4058  -26.7523    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8363  -26.7424    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8391  -27.5685    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5520  -27.9769    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2665  -27.5636    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2638  -26.7376    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5463  -26.3247    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5423  -25.4997    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8259  -25.0907    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2548  -25.0838    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9712  -25.4928    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6837  -25.0768    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3971  -25.4904    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1090  -25.0752    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1055  -24.2493    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3840  -23.8404    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6751  -24.2581    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8174  -23.8324    0.0000 C   0  0  0  0  0  0           0  0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 10 15  1  0     0  0
 31 32  1  0     0  0
  1  2  2  0     0  0
 32 33  2  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
  7  8  2  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  2  0     0  0
 33 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.59

><pIC50 value against TTDC00161>
5.82390874094432

$$$$

  SciTegic01161211212D

 32 38  0  0  0  0            999 V2000
   10.3384  -16.7215    0.0000 C   0  0
    9.9168  -17.4257    0.0000 C   0  0
   10.3117  -18.1453    0.0000 C   0  0
   11.1366  -18.1607    0.0000 C   0  0
    8.6848  -16.7137    0.0000 C   0  0
    9.0923  -17.4336    0.0000 C   0  0
    4.3292  -15.7417    0.0000 C   0  0
    4.3292  -16.5667    0.0000 C   0  0
    5.0412  -16.9750    0.0000 O   0  0
    5.7532  -16.5667    0.0000 C   0  0
    5.7532  -15.7417    0.0000 C   0  0
    5.0412  -15.3250    0.0000 C   0  0
    6.4671  -16.9802    0.0000 C   0  0
    6.4627  -17.8052    0.0000 C   0  0
    7.1757  -18.2187    0.0000 C   0  0
    7.1767  -16.5682    0.0000 C   0  0
    7.8903  -16.9779    0.0000 C   0  0
    7.8951  -17.8116    0.0000 C   0  0
    8.6904  -18.0634    0.0000 N   0  0
   11.7183  -16.1295    0.0000 C   0  0
   11.1596  -16.7375    0.0000 C   0  0
   11.5665  -17.4567    0.0000 C   0  0
   12.3762  -17.2904    0.0000 N   0  0
   12.4669  -16.4691    0.0000 N   0  0
    9.1036  -16.0024    0.0000 C   0  0
    9.9289  -16.0127    0.0000 C   0  0
   10.1939  -15.2310    0.0000 C   0  0
    9.5322  -14.7374    0.0000 N   0  0
    8.8585  -15.2142    0.0000 C   0  0
   10.9817  -14.9860    0.0000 O   0  0
   12.9859  -17.8462    0.0000 C   0  0
    8.9718  -18.8389    0.0000 C   0  0
  6  2  1  0
 14 15  1  0
 15 18  2  0
  1 26  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  2  0
  3  4  1  0
  4 22  1  0
 25  5  1  0
  7 12  1  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 25 26  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 10 13  1  0
 27 30  2  0
  5  6  2  0
 23 31  1  0
 13 14  2  0
 19 32  1  0
M  END

><pIC50 value against TTDS00008>
7.65757731917779

><pIC50 value against TTDC00161>
6.25649023527157

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   16.5393  -22.6044    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5380  -23.4294    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2489  -23.8411    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2469  -22.1928    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9629  -22.6003    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9680  -23.4294    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7585  -23.6805    0.0000 N   0  0  3  0  0  0           0  0  0
   18.7497  -22.3393    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2379  -23.0066    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0793  -21.5860    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8990  -21.4893    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0603  -20.6798    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3403  -20.2761    0.0000 N   0  0  0  0  0  0           0  0  0
   18.7340  -20.8363    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3907  -22.1602    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0598  -22.9158    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5461  -23.5766    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3656  -23.4876    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2079  -22.0652    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6990  -22.7283    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4815  -22.4661    0.0000 N   0  0  0  0  0  0           0  0  0
   22.4739  -21.6410    0.0000 N   0  0  3  0  0  0           0  0  0
   21.6868  -21.3933    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1348  -21.1515    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8075  -20.3358    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8268  -22.1937    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8260  -21.3712    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1134  -20.9607    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1148  -22.6056    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1127  -20.1382    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0191  -24.4607    0.0000 C   0  0  3  0  0  0           0  0  0
   18.4738  -25.0764    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8250  -24.6251    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8247  -19.7263    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
  7 31  1  0     0  0
 13 14  1  0     0  0
 31 32  1  0     0  0
 14 10  1  0     0  0
 31 33  1  0     0  0
 15 16  2  0     0  0
 30 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00161>
7.58502665202918

$$$$

  SciTegic05231210502D

 39 43  0  0  0  0            999 V2000
    2.7963    1.6789    0.0000 C   0  0
    3.2088    2.3934    0.0000 O   0  0
    4.0338    2.3934    0.0000 C   0  0
    4.4463    3.1079    0.0000 C   0  0
    5.2713    3.1079    0.0000 C   0  0
    5.6838    2.3934    0.0000 C   0  0
    5.2713    1.6789    0.0000 C   0  0
    4.4463    1.6789    0.0000 C   0  0
    6.5088    2.3934    0.0000 C   0  0
    6.9937    3.0609    0.0000 O   0  0
    7.7783    2.8059    0.0000 C   0  0
    8.4928    3.2184    0.0000 N   0  0
    9.2072    2.8059    0.0000 C   0  0
    9.2072    1.9809    0.0000 N   0  0
    8.4928    1.5684    0.0000 C   0  0
    8.4928    0.7434    0.0000 N   0  0
    7.7783    1.9809    0.0000 C   0  0
    6.9937    1.7260    0.0000 C   0  0
    6.7387    0.9414    0.0000 C   0  0
    7.2908    0.3283    0.0000 C   0  0
    7.0358   -0.4564    0.0000 C   0  0
    6.2289   -0.6279    0.0000 C   0  0
    5.9739   -1.4125    0.0000 N   0  0
    5.1670   -1.5840    0.0000 C   0  0
    4.6149   -0.9709    0.0000 O   0  0
    4.9120   -2.3687    0.0000 N   0  0
    4.1050   -2.5402    0.0000 C   0  0
    3.8501   -3.3248    0.0000 C   0  0
    3.0431   -3.4963    0.0000 C   0  0
    2.4911   -2.8832    0.0000 C   0  0
    2.7460   -2.0986    0.0000 C   0  0
    3.5530   -1.9271    0.0000 C   0  0
    3.8079   -1.1425    0.0000 F   0  0
    2.7882   -4.2810    0.0000 C   0  0
    2.5333   -5.0656    0.0000 F   0  0
    2.0036   -4.0260    0.0000 F   0  0
    3.5728   -4.5359    0.0000 F   0  0
    5.6768   -0.0148    0.0000 C   0  0
    5.9318    0.7698    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  3  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 11 17  1  0
 17 18  1  0
  9 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 27 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 22 38  1  0
 38 39  2  0
 19 39  1  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDC00161>
8.7

$$$$

          05270816392D 1   1.00000     0.00000     0

 31 36  0     0  0            999 V2000
    5.6728  -15.6113    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6715  -16.4361    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3822  -16.8478    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3802  -15.1997    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0960  -15.6072    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1012  -16.4361    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8912  -16.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8829  -15.3462    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3709  -16.0135    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2123  -14.5930    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0319  -14.4964    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1933  -13.6869    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4733  -13.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8672  -13.8434    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5237  -15.1671    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1927  -15.9227    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6789  -16.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4984  -16.4944    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3408  -15.0721    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8318  -15.7352    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6141  -15.4730    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6066  -14.6480    0.0000 N   0  0  3  0  0  0           0  0  0
   10.8196  -14.4003    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2674  -14.1585    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9402  -13.3430    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9602  -15.2006    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9595  -14.3783    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2470  -13.9677    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2463  -13.1454    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2483  -15.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9581  -12.7335    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 12  1  0     0  0
 26 30  1  0     0  0
 12 13  1  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.69897000433602

><pIC50 value against TTDC00161>
7.63827216398241

$$$$

          05270816392D 1   1.00000     0.00000     0

 29 34  0     0  0            999 V2000
    4.5853   -8.9773    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5840   -9.8021    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2947  -10.2137    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2927   -8.5658    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0086   -8.9732    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0138   -9.8021    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8036  -10.0534    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7953   -8.7122    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2835   -9.3794    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1248   -7.9590    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9444   -7.8624    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1057   -7.0530    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3857   -6.6494    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7796   -7.2094    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4360   -8.5331    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1051   -9.2887    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5914   -9.9493    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4108   -9.8603    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2531   -8.4381    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7441   -9.1012    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5264   -8.8390    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5189   -8.0140    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7320   -7.7663    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1797   -7.5246    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8527   -6.7090    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8728   -8.5666    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8720   -7.7443    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1596   -7.3338    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1589   -6.5114    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.74472749489669

><pIC50 value against TTDC00161>
6.82973828460504

$$$$

          08180812492D 1   1.00000     0.00000     0

 44 48  0     0  0            999 V2000
    2.2489  -23.8068    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2476  -24.6345    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9607  -25.0475    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6800  -24.6340    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6769  -23.8029    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9587  -23.3941    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9548  -22.5691    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9592  -25.8725    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5341  -23.3950    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5349  -22.5652    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8237  -23.8040    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1057  -22.5665    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8200  -22.1573    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8217  -21.3361    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1100  -20.9230    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6049  -21.3373    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6032  -22.1572    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3202  -20.9261    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0340  -21.3400    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7490  -20.9245    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4623  -21.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4612  -22.1635    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7410  -22.5746    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0307  -22.1590    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1740  -22.5772    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.8897  -22.1647    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6008  -22.5760    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6024  -23.4013    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.8867  -23.8138    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1694  -23.4009    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3171  -23.8134    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2441  -26.2838    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2428  -27.1088    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5303  -25.8701    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5260  -27.5164    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5243  -28.3407    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2387  -28.7552    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9563  -28.3395    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9544  -27.5165    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6715  -28.7506    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8089  -28.7517    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0916  -29.1559    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3994  -28.0354    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2170  -29.4687    0.0000 F   0  0  0  0  0  0           0  0  0
 10 13  1  0     0  0
 21 22  2  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 11  9  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 25 26  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  6  7  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
 22 25  1  0     0  0
 14 15  1  0     0  0
 28 31  1  0     0  0
  3  4  2  0     0  0
  8 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
  3  8  1  0     0  0
 32 34  2  0     0  0
 16 17  1  0     0  0
 33 35  2  0     0  0
 17 12  2  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 16 18  1  0     0  0
 37 38  1  0     0  0
  1  9  1  0     0  0
 38 39  2  0     0  0
 39 33  1  0     0  0
 18 19  1  0     0  0
 38 40  1  0     0  0
  4  5  1  0     0  0
 36 41  1  0     0  0
 19 20  2  0     0  0
 41 42  1  0     0  0
  9 10  1  0     0  0
 41 43  1  0     0  0
 20 21  1  0     0  0
 41 44  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.76955107862173

><pIC50 value against TTDC00161>
5.21623930425608

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   -0.7848  -24.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859  -25.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711  -25.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729  -23.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425  -24.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432  -25.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585  -25.4341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736  -25.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688  -24.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529  -23.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007  -25.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149  -25.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993  -23.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995  -22.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2718  -20.4745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3187  -21.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4828  -19.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297  -25.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3586  -25.4370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670  -25.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7796  -25.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845  -26.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706  -26.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5074  -26.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312  -21.3164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
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 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
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 19 22  1  0  0  0  0 
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 11 12  1  0  0  0  0 
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 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
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 10 15  1  0  0  0  0 
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  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
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 33 38  1  0  0  0  0 
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 35 36  1  0  0  0  0 
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 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 21 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.20760831050175

><pIC50 value against TTDC00161>
7.53760200210104

$$$$

          11280715482D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.4125   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -5.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -3.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.2375   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -3.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.6292   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6250   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.0375   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.5792    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.6792   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
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  7  3  2  0     0  0
  8  4  2  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11 18  1  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14  6  2  0     0  0
 15  6  2  0     0  0
 16  9  1  0     0  0
 17 21  2  0     0  0
 18 16  2  0     0  0
 19 12  1  0     0  0
 20 12  2  0     0  0
 21 20  1  0     0  0
 22 19  2  0     0  0
 23 17  1  0     0  0
 24  7  1  0     0  0
 25  6  1  0     0  0
 26  9  2  0     0  0
 27 26  1  0     0  0
 28 27  2  0     0  0
 29 23  1  0     0  0
 30 23  2  0     0  0
 31 30  1  0     0  0
 32 29  2  0     0  0
 33 31  2  0     0  0
  4  3  1  0     0  0
 28 18  1  0     0  0
 13 10  2  0     0  0
 22 17  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDC00161>
6.72124639904717

$$$$

  Mrv0541 04051115152D          

 31 34  0  0  0  0            999 V2000
   -2.4286   -0.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   -0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   -1.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -2.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430   -1.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430   -0.9209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -0.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -1.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -2.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -2.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -0.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8583    0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2872   -2.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0017   -3.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161   -2.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161   -2.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017   -1.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017   -4.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017   -5.0459    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767   -4.2209    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267   -4.2209    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  1  1  0  0  0  0
  2  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 10  3  2  0  0  0  0
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 12  8  1  0  0  0  0
  9  8  2  0  0  0  0
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 15 16  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 20  2  0  0  0  0
 22 21  1  0  0  0  0
 22 27  2  0  0  0  0
 22 23  1  0  0  0  0
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 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
8.69897000433602

><pIC50 value against TTDC00161>
9

$$$$

  SciTegic01161211252D

 34 40  0  0  0  0            999 V2000
   10.2218   -3.7215    0.0000 C   0  0
    9.8002   -4.4257    0.0000 C   0  0
   10.1951   -5.1453    0.0000 C   0  0
   11.0199   -5.1607    0.0000 C   0  0
    8.5682   -3.7137    0.0000 C   0  0
    8.9756   -4.4336    0.0000 C   0  0
    4.2125   -2.7417    0.0000 C   0  0
    4.2125   -3.5667    0.0000 C   0  0
    4.9245   -3.9750    0.0000 O   0  0
    5.6365   -3.5667    0.0000 C   0  0
    5.6365   -2.7417    0.0000 C   0  0
    4.9245   -2.3250    0.0000 C   0  0
    6.3504   -3.9802    0.0000 C   0  0
    6.3460   -4.8052    0.0000 C   0  0
    7.0591   -5.2187    0.0000 C   0  0
    7.0600   -3.5682    0.0000 C   0  0
    7.7737   -3.9779    0.0000 C   0  0
    7.7784   -4.8116    0.0000 C   0  0
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   11.6016   -3.1295    0.0000 C   0  0
   11.0430   -3.7375    0.0000 C   0  0
   11.4499   -4.4567    0.0000 C   0  0
   12.2595   -4.2904    0.0000 N   0  0
   12.3503   -3.4691    0.0000 N   0  0
   13.0672   -3.0610    0.0000 C   0  0
    8.9869   -3.0024    0.0000 C   0  0
    9.8123   -3.0127    0.0000 C   0  0
   10.0772   -2.2310    0.0000 C   0  0
    9.4156   -1.7374    0.0000 N   0  0
    8.7418   -2.2142    0.0000 C   0  0
   10.8650   -1.9860    0.0000 O   0  0
    8.9926   -5.7748    0.0000 C   0  0
    8.5869   -6.4932    0.0000 C   0  0
    7.7620   -6.5011    0.0000 C   0  0
 15 18  2  0
  1 27  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  1  0
  3  4  1  0
  4 22  1  0
 26  5  1  0
  7 12  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  8  9  1  0
 24 25  1  0
 26 27  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  5  6  2  0
 28 31  2  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
 14 15  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDC00161>
8.52287874528034

$$$$

          11280715042D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.7875   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7875   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -5.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8250   -6.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8250   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6375   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3375   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -6.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8 11  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12 16  1  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 19  2  0     0  0
 24 19  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
  4  5  2  0     0  0
  8  7  1  0     0  0
 16 17  2  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.64016451766011

><pIC50 value against TTDC00161>
5.57186520597121

$$$$

          02060813462D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
   -5.5246   -4.8813    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5258   -5.7088    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8129   -6.1218    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0935   -5.7084    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0967   -4.8772    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8149   -4.4685    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3787   -6.1202    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6646   -5.7071    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9497   -6.1189    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6653   -4.8821    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2356   -5.7058    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5253   -6.1202    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.9017   -4.4678    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.6169   -5.7030    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3315   -6.1138    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.8269   -4.6128    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1398   -5.2776    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5544   -5.9909    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.1440   -6.7065    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5586   -7.4198    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8187   -3.6435    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.8263   -2.8142    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.9937   -3.6377    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.6436   -3.6535    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.8142   -6.9468    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.5355   -3.6452    0.0000 O   0  5  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 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  2  0     0  0
  4  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
  6 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 32 34  1  0     0  0
  7  8  1  0     0  0
 32 35  1  0     0  0
 14 17  1  0     0  0
  3 36  1  0     0  0
 15 37  1  0     0  0
M  CHG  2  15   1  37  -1
M  END

><pIC50 value against TTDS00008>
6.63827216398241

><pIC50 value against TTDC00161>
7.14874165128093

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   -0.9848  -16.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859  -17.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711  -17.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729  -15.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425  -16.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432  -17.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585  -17.5466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736  -17.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688  -16.3019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529  -15.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007  -17.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149  -17.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993  -15.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995  -15.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485  -15.0697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608  -14.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8775  -12.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1187  -13.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276  -12.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5586  -17.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670  -17.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9845  -18.3663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706  -18.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517  -18.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7074  -18.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312  -13.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 21 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.55284196865778

><pIC50 value against TTDC00161>
6.63827216398241

$$$$

          11280715042D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    6.1500   -8.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -9.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7167   -8.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7292   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -9.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1875   -7.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7250   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.3542   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.1542   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.7167  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.8625   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  5  2  0     0  0
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  6  2  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9  4  1  0     0  0
 10  7  2  0     0  0
 11  1  1  0     0  0
 12  5  1  0     0  0
 13 17  1  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16  6  1  0     0  0
 17 19  2  0     0  0
 18 14  2  0     0  0
 19 15  1  0     0  0
 20 13  1  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 22  1  0     0  0
 28 23  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
  2  4  1  0     0  0
 28 27  1  0     0  0
  6  8  2  0     0  0
 18 17  1  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.73048705578208

><pIC50 value against TTDC00161>
6.21467016498923

$$$$

  Mrv0541 04051115152D          

 39 42  0  0  0  0            999 V2000
    2.4405    8.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 34 39  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 38 37  1  0  0  0  0
 38 39  2  0  0  0  0
M  END

><pIC50 value against TTDS00008>
8.69897000433602

><pIC50 value against TTDC00161>
9

$$$$

  SciTegic01161211242D

 37 42  0  0  0  0            999 V2000
   -0.0244   -0.8250    0.0000 C   0  0
   -0.0244    0.0000    0.0000 N   0  0
    0.6900    0.4125    0.0000 C   0  0
    1.4045    0.0000    0.0000 C   0  0
    1.4045   -0.8250    0.0000 C   0  0
    2.1190   -1.2375    0.0000 C   0  0
    2.1190   -2.0625    0.0000 C   0  0
    1.4045   -2.4750    0.0000 C   0  0
    0.6900   -2.0625    0.0000 C   0  0
    0.6900   -1.2375    0.0000 C   0  0
   -0.7389   -1.2375    0.0000 N   0  0
    2.8334   -0.8250    0.0000 N   0  0
   -3.6669    0.2549    0.0000 S   0  0
   -4.1519   -0.4125    0.0000 C   0  0
   -3.6669   -1.0799    0.0000 N   0  0
   -2.8823   -0.8250    0.0000 C   0  0
   -2.8823    0.0000    0.0000 C   0  0
   -2.1678    0.4125    0.0000 C   0  0
   -1.4534    0.0000    0.0000 C   0  0
   -1.4534   -0.8250    0.0000 C   0  0
   -2.1678   -1.2375    0.0000 C   0  0
   -4.9769   -0.4125    0.0000 C   0  0
    3.5479   -1.2375    0.0000 C   0  0
    4.2624   -0.8250    0.0000 C   0  0
    4.9769   -1.2375    0.0000 C   0  0
    4.9769   -2.0625    0.0000 C   0  0
    4.2624   -2.4750    0.0000 C   0  0
    3.5479   -2.0625    0.0000 N   0  0
    4.9769    1.2375    0.0000 C   0  0
    4.9769    0.4125    0.0000 N   0  0
    4.2624    0.0000    0.0000 C   0  0
    3.5479    0.4125    0.0000 C   0  0
    3.5479    1.2375    0.0000 C   0  0
    4.2624    1.6500    0.0000 N   0  0
    2.8334    1.6500    0.0000 N   0  0
    2.8334    2.4750    0.0000 C   0  0
    2.8334   -2.4750    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
  1 11  1  0
  6 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 13 17  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 17 18  2  0
 14 22  1  0
 11 20  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 34  2  0
 35 36  1  0
 33 35  1  0
 24 31  1  0
 12 23  1  0
  7 37  1  0
M  END

><pIC50 value against TTDS00008>
6.76955107862173

><pIC50 value against TTDC00161>
8.23657200643706

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   -4.3828    0.3762    0.0000 C   0  0
   -4.3842   -0.4522    0.0000 C   0  0
   -3.6705   -0.8654    0.0000 C   0  0
   -2.9505   -0.4517    0.0000 C   0  0
   -2.9536    0.3802    0.0000 C   0  0
   -3.6724    0.7895    0.0000 C   0  0
   -3.6763    1.6152    0.0000 N   0  0
   -2.9631    2.0314    0.0000 C   0  0
   -2.9670    2.8572    0.0000 O   0  0
   -2.2460    1.6218    0.0000 N   0  0
   -1.5328    2.0382    0.0000 C   0  0
   -0.8186    1.6276    0.0000 C   0  0
   -0.1059    2.0431    0.0000 C   0  0
   -0.1093    2.8698    0.0000 C   0  0
   -0.8314    3.2791    0.0000 C   0  0
   -1.5412    2.8612    0.0000 C   0  0
   -3.6718   -1.6878    0.0000 C   0  0
   -3.0052   -2.8458    0.0000 S   0  0
   -2.9179   -2.0246    0.0000 C   0  0
   -2.2022   -1.6127    0.0000 C   0  0
   -3.8132   -3.0164    0.0000 C   0  0
   -4.2203   -2.3026    0.0000 C   0  0
   -5.0402   -2.2993    0.0000 C   0  0
   -5.4538   -3.0091    0.0000 N   0  0
   -5.0417   -3.7236    0.0000 C   0  0
   -4.2232   -3.7234    0.0000 N   0  0
   -5.4502   -1.5825    0.0000 N   0  0
    0.6034    3.2870    0.0000 F   0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 22  1  0
  7  8  1  0
  8  9  2  0
 21 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
 12 13  1  0
 23 27  1  0
  1  2  2  0
 14 28  1  0
M  END

><pIC50 value against TTDS00008>
7.2839966563652

><pIC50 value against TTDC00161>
6.07058107428571

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
    4.3069   -0.1100    0.0000 C   0  0
    4.3057   -0.9376    0.0000 C   0  0
    5.0186   -1.3505    0.0000 C   0  0
    5.7381   -0.9371    0.0000 C   0  0
    5.7349   -0.1059    0.0000 C   0  0
    5.0167    0.3028    0.0000 C   0  0
    5.0128    1.1279    0.0000 N   0  0
    5.7254    1.5437    0.0000 C   0  0
    5.7216    2.3687    0.0000 O   0  0
    6.4418    1.1346    0.0000 N   0  0
    7.1544    1.5504    0.0000 C   0  0
    7.8679    1.1402    0.0000 C   0  0
    8.5799    1.5554    0.0000 C   0  0
    8.5765    2.3813    0.0000 C   0  0
    7.8551    2.7903    0.0000 C   0  0
    7.1460    2.3728    0.0000 C   0  0
    5.0173   -2.1720    0.0000 C   0  0
    5.6834   -3.3291    0.0000 S   0  0
    5.7705   -2.5087    0.0000 C   0  0
    4.8761   -3.4996    0.0000 C   0  0
    4.4693   -2.7864    0.0000 C   0  0
    3.6502   -2.7831    0.0000 C   0  0
    3.2369   -3.4922    0.0000 N   0  0
    3.6486   -4.2060    0.0000 C   0  0
    4.4664   -4.2058    0.0000 N   0  0
    3.2406   -2.0670    0.0000 N   0  0
    6.4856   -2.0970    0.0000 C   0  0
    9.2962    1.1458    0.0000 C   0  0
    7.1996   -2.5105    0.0000 C   0  0
    7.9146   -2.0989    0.0000 N   0  0
    8.6286   -2.5123    0.0000 C   0  0
    7.9156   -1.2739    0.0000 C   0  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 19 27  1  0
  1  2  2  0
 13 28  1  0
 13 14  2  0
 27 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 30 32  1  0
M  END

><pIC50 value against TTDS00008>
6.64

><pIC50 value against TTDC00161>
6.72124639904717

$$$$

          11290715552D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -3.9306  -10.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9318  -11.2398    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2169  -11.6527    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2187   -9.9997    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5034  -10.4088    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4985  -11.2399    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7066  -11.4921    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4395  -10.5578    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4417   -9.7300    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2298   -9.4764    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7145  -10.1475    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2261  -10.8159    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2293  -11.0409    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6466  -11.6518    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6563  -12.4711    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.3731  -12.8787    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3812  -13.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6716  -14.1217    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9523  -13.7157    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9426  -12.8881    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6808  -14.9466    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2353  -11.8657    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0206  -12.1185    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5037  -11.4497    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0169  -10.7837    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3287  -11.4473    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500  -11.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750  -11.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875  -12.1603    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125  -12.1603    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6221  -12.8754    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4464  -12.8757    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8597  -12.1607    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4428  -11.4439    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6199  -11.4471    0.0000 C   0  0  0  0  0  0           0  0  0
 11  5  1  0     0  0
 11 12  2  0     0  0
  1  2  2  0     0  0
  5  4  2  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 13 22  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  8  9  2  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 13  1  0     0  0
 10 11  1  0     0  0
 24 26  1  0     0  0
 12  8  1  0     0  0
 26 27  3  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  8 13  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
  2 14  1  0     0  0
 30 31  2  0     0  0
  6  7  1  0     0  0
 31 32  1  0     0  0
 14 15  1  0     0  0
 32 33  2  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
  7 12  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDC00161>
5.33724216831843

$$$$

          05270816392D 1   1.00000     0.00000     0

 32 37  0     0  0            999 V2000
   15.7534  -22.2617    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7522  -23.0867    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4629  -23.4984    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4609  -21.8501    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1769  -22.2576    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1821  -23.0867    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9721  -23.3381    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9638  -21.9967    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4520  -22.6640    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2933  -21.2433    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1130  -21.1466    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2745  -20.3371    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5544  -19.9334    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9481  -20.4936    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6048  -21.8175    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2739  -22.5732    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7602  -23.2339    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5797  -23.1449    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4220  -21.7225    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9132  -22.3856    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6955  -22.1234    0.0000 N   0  0  0  0  0  0           0  0  0
   21.6881  -21.2983    0.0000 N   0  0  3  0  0  0           0  0  0
   20.9010  -21.0506    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3489  -20.8088    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0215  -19.9931    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0408  -21.8510    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0401  -21.0285    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3274  -20.6180    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3289  -22.2629    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3268  -19.7955    0.0000 C   0  0  3  0  0  0           0  0  0
   13.6142  -19.3848    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0387  -19.3836    0.0000 C   0  0  0  0  0  0           0  0  0
 14 10  1  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
 30 31  1  0     0  0
 13 14  1  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDC00161>
7.55284196865778

$$$$

  SciTegic01161211232D

 34 38  0  0  0  0            999 V2000
   -4.1764   -8.8084    0.0000 C   0  0
   -4.1777   -9.6367    0.0000 C   0  0
   -3.4640  -10.0501    0.0000 C   0  0
   -2.7440   -9.6363    0.0000 C   0  0
   -2.7471   -8.8043    0.0000 C   0  0
   -3.4660   -8.3952    0.0000 C   0  0
   -3.4698   -7.5694    0.0000 N   0  0
   -2.7567   -7.1532    0.0000 C   0  0
   -2.7606   -6.3274    0.0000 O   0  0
   -2.0396   -7.5627    0.0000 N   0  0
   -1.3263   -7.1465    0.0000 C   0  0
   -0.6122   -7.5571    0.0000 C   0  0
    0.1005   -7.1415    0.0000 C   0  0
    0.0971   -6.3148    0.0000 C   0  0
   -0.6250   -5.9055    0.0000 C   0  0
   -1.3348   -6.3233    0.0000 C   0  0
   -3.4653  -10.8723    0.0000 C   0  0
   -2.7988  -12.0304    0.0000 S   0  0
   -2.7114  -11.2092    0.0000 C   0  0
   -3.6067  -12.2011    0.0000 C   0  0
   -4.0139  -11.4873    0.0000 C   0  0
   -4.8337  -11.4839    0.0000 C   0  0
   -5.2474  -12.1937    0.0000 N   0  0
   -4.8353  -12.9082    0.0000 C   0  0
   -4.0167  -12.9079    0.0000 N   0  0
   -5.2437  -10.7672    0.0000 N   0  0
   -1.9958  -10.7972    0.0000 C   0  0
    0.8174   -7.5514    0.0000 C   0  0
   -1.2812  -11.2111    0.0000 C   0  0
   -1.2839  -12.0349    0.0000 C   0  0
   -0.5701  -12.4487    0.0000 C   0  0
    0.1465  -12.0366    0.0000 N   0  0
    0.1449  -11.2066    0.0000 C   0  0
   -0.5695  -10.7966    0.0000 C   0  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 19 27  1  0
  1  2  2  0
 13 28  1  0
 13 14  2  0
 27 29  1  0
  6  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
M  END

><pIC50 value against TTDS00008>
7.28

><pIC50 value against TTDC00161>
6.57

$$$$

  CDK    9/16/09,9:46

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.1488  -10.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741  -10.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -9.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -9.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933   -9.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519  -11.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973  -12.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653  -12.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773  -11.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258  -12.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267  -12.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799  -11.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266  -10.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262  -10.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616  -11.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601  -11.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476  -11.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105  -12.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148  -12.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946  -12.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505  -13.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693  -14.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972  -13.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181  -13.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683  -11.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009  -11.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -9.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668  -13.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522  -13.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537  -14.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364  -15.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375  -15.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542  -16.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711  -15.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664  -15.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  9  6  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3  4  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  1 15  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  5  1  1  0  0  0  0 
 18 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 17 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
  8 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  1  0  0  0  0 
 14  9  1  0  0  0  0 
 30 31  2  0  0  0  0 
  2  3  1  0  0  0  0 
 31 32  1  0  0  0  0 
  7  8  1  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
  8 10  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.82390874094432

><pIC50 value against TTDC00161>
5.76955107862173

$$$$

          11290713132D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    6.5871   -2.2920    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5860   -3.1194    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3009   -3.5323    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0173   -3.1189    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0145   -2.2884    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2991   -1.8791    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8725   -1.8796    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8711   -3.5314    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1484   -3.9324    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4279   -4.3342    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7226   -3.9073    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7032   -5.5574    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4203   -5.1537    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7326   -3.5304    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7338   -4.3555    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4465   -3.1166    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1616   -3.5281    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1582   -4.3517    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8726   -4.7630    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5875   -4.3493    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5835   -3.5199    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8686   -3.1122    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8735   -5.5881    0.0000 C   0  0  3  0  0  0           0  0  0
   10.8681   -6.4090    0.0000 F   0  0  0  0  0  0           0  0  0
   11.6986   -5.5903    0.0000 F   0  0  0  0  0  0           0  0  0
   10.0484   -5.5899    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9897   -5.1343    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0063   -4.3104    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3019   -3.8860    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5807   -4.2844    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5683   -5.1116    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2732   -5.5323    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  2  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  8  9  3  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  2  0     0  0
 19 23  1  0     0  0
 11 28  1  0     0  0
 23 24  1  0     0  0
  5  6  2  0     0  0
 23 25  1  0     0  0
 27 12  1  0     0  0
 23 26  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
 13 10  1  0     0  0
 28 29  2  0     0  0
  1  2  2  0     0  0
 29 30  1  0     0  0
  4 14  1  0     0  0
 30 31  2  0     0  0
  1  7  1  0     0  0
 31 32  1  0     0  0
 32 27  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00161>
7.07058107428571

$$$$

  SciTegic01161211232D

 29 32  0  0  0  0            999 V2000
    3.1915   -8.4872    0.0000 C   0  0
    3.1902   -9.3157    0.0000 C   0  0
    3.9039   -9.7289    0.0000 C   0  0
    4.6239   -9.3151    0.0000 C   0  0
    4.6207   -8.4833    0.0000 C   0  0
    3.9019   -8.0740    0.0000 C   0  0
    3.8979   -7.2482    0.0000 N   0  0
    4.6112   -6.8320    0.0000 C   0  0
    4.6073   -6.0062    0.0000 O   0  0
    5.3283   -7.2416    0.0000 N   0  0
    6.0415   -6.8253    0.0000 C   0  0
    6.7557   -7.2359    0.0000 C   0  0
    7.4684   -6.8203    0.0000 C   0  0
    7.4650   -5.9937    0.0000 C   0  0
    6.7428   -5.5843    0.0000 C   0  0
    6.0331   -6.0023    0.0000 C   0  0
    3.9025  -10.5512    0.0000 C   0  0
    4.5691  -11.7092    0.0000 S   0  0
    4.6564  -10.8881    0.0000 C   0  0
    5.3721  -10.4762    0.0000 C   0  0
    3.7611  -11.8799    0.0000 C   0  0
    3.3540  -11.1661    0.0000 C   0  0
    2.5342  -11.1628    0.0000 C   0  0
    2.1205  -11.8725    0.0000 N   0  0
    2.5326  -12.5871    0.0000 C   0  0
    3.3512  -12.5869    0.0000 N   0  0
    2.1241  -10.4460    0.0000 N   0  0
    8.1776   -5.5765    0.0000 O   0  0
    8.8953   -5.9851    0.0000 C   0  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 22  1  0
  7  8  1  0
  8  9  2  0
 21 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
 12 13  1  0
 23 27  1  0
  1  2  2  0
 14 28  1  0
 13 14  2  0
 28 29  1  0
M  END

><pIC50 value against TTDS00008>
7.16115090926274

><pIC50 value against TTDC00161>
5.8

$$$$

  SciTegic01161211233D

 28 32  0  0  0  0            999 V2000
   23.3325   -5.5401    0.0000 C   0  0
   23.3313   -6.3692    0.0000 C   0  0
   24.0475   -6.7829    0.0000 C   0  0
   24.7654   -6.3687    0.0000 C   0  0
   24.7625   -5.5365    0.0000 C   0  0
   24.0457   -5.1266    0.0000 C   0  0
   25.4768   -5.1205    0.0000 C   0  0
   26.2371   -5.4531    0.0000 N   0  0
   25.5640   -4.2974    0.0000 S   0  0
   26.3719   -4.1224    0.0000 C   0  0
   26.7854   -4.8355    0.0000 C   0  0
   27.6053   -4.8338    0.0000 C   0  0
   28.0177   -4.1208    0.0000 C   0  0
   27.6041   -3.4077    0.0000 C   0  0
   26.7780   -3.4077    0.0000 C   0  0
   22.6151   -6.7819    0.0000 N   0  0
   21.8995   -6.3681    0.0000 C   0  0
   21.9005   -5.5415    0.0000 N   0  0
   21.1858   -5.1277    0.0000 C   0  0
   20.4687   -5.5405    0.0000 N   0  0
   21.1889   -6.7791    0.0000 C   0  0
   20.4712   -6.3723    0.0000 C   0  0
   19.7622   -6.7903    0.0000 C   0  0
   19.7697   -7.6150    0.0000 C   0  0
   20.4921   -8.0198    0.0000 C   0  0
   21.1981   -7.5995    0.0000 C   0  0
   19.0584   -8.0362    0.0000 Cl  0  0
   22.6165   -5.1270    0.0000 F   0  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
  9  7  1  0
 10 11  2  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
  1  2  2  0
 24 27  1  0
  5  7  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00008>
6.09691001300806

><pIC50 value against TTDC00161>
6

$$$$

          11290711592D 1   1.00000     0.00000     0

 41 47  0     0  0            999 V2000
   11.2639   -9.1777    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2627  -10.0035    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9761  -10.4155    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9743   -8.7658    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6883   -9.1742    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6886  -10.0035    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4775  -10.2596    0.0000 N   0  0  3  0  0  0           0  0  0
   13.4771   -8.9177    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9617   -9.5897    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1230   -8.7493    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7829   -9.5060    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2656  -10.1751    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0869  -10.0952    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8125   -8.1648    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6341   -8.0802    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8075   -7.2726    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0930   -6.8582    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4781   -7.4096    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5507   -8.7663    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5603   -6.9393    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7330  -11.0424    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5386  -11.2124    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0887  -10.5999    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8377   -9.1780    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1311   -8.7666    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8379  -10.0014    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4165   -9.1756    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7049   -8.7631    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9983   -9.1714    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9935   -9.9956    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7038  -10.4098    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4150   -9.9991    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2820  -10.4047    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2779  -11.2281    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8943  -10.7699    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4377   -7.9939    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9455   -8.6617    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4298   -9.3359    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2205   -9.0822    0.0000 N   0  0  0  0  0  0           0  0  0
   17.2221   -8.2521    0.0000 N   0  0  3  0  0  0           0  0  0
   17.8897   -7.7699    0.0000 C   0  0  0  0  0  0           0  0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 10 37  1  0     0  0
 27 28  2  0     0  0
 11 12  1  0     0  0
 28 29  1  0     0  0
 12 13  1  0     0  0
 29 30  2  0     0  0
 38 13  1  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 14 15  2  0     0  0
  3  6  2  0     0  0
 33 34  1  0     0  0
 30 33  1  0     0  0
  6  7  1  0     0  0
 23 35  1  0     0  0
 37 38  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 36 37  2  0     0  0
 38 39  2  0     0  0
 39 40  1  0     0  0
 40 36  1  0     0  0
 17 18  1  0     0  0
 40 41  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.99567862621736

><pIC50 value against TTDC00161>
8.15490195998574

$$$$

          11290713132D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    2.7736   -4.1666    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7724   -4.9940    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4873   -5.4069    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2037   -4.9935    0.0000 C   0  0  0  0  0  0           0  0  0
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  6  1  1  0     0  0
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  1  2  2  0     0  0
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 13 14  2  0     0  0
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 14  9  1  0     0  0
  5 30  1  0     0  0
 29 31  1  0     0  0
  2  7  1  0     0  0
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  3  4  2  0     0  0
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 31 32  1  0     0  0
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 33 34  1  0     0  0
 34 29  1  0     0  0
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 32 35  1  1     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.05060999335509

><pIC50 value against TTDC00161>
6.65757731917779

$$$$

          11290711592D 1   1.00000     0.00000     0

 29 34  0     0  0            999 V2000
    0.8349   -0.4879    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0483   -0.7307    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0378   -1.5584    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8165   -1.8200    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3112   -1.1633    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1380   -1.1771    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0069    1.6622    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4996    1.0056    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1754    0.2416    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1826    1.5626    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8584    0.8038    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3526    0.1435    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8730   -0.5340    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0770    0.5366    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.0329    1.0552    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.7779    0.8662    0.0000 O   0  0  0  0  0  0           0  0  0
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   -4.2229   -2.2757    0.0000 C   0  0  0  0  0  0           0  0  0
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 14 15  2  0     0  0
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 16  2  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
  3 19  1  0     0  0
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 20 21  2  0     0  0
  4  5  1  0     0  0
 11 10  2  0     0  0
 10  7  1  0     0  0
 11 12  1  0     0  0
  5  1  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  2  3  1  0     0  0
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 13 15  1  0     0  0
 27 28  1  0     0  0
 14 11  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDC00161>
7.44369749923271

$$$$

          11280715482D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    2.6792   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.8542   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.1292    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.5917    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
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  7  2  2  0     0  0
  8  1  2  0     0  0
  9 13  2  0     0  0
 10  3  1  0     0  0
 11 18  1  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  6  2  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18 22  1  0     0  0
 19 12  1  0     0  0
 20  4  1  0     0  0
 21 15  1  0     0  0
 22 16  2  0     0  0
 23 26  2  0     0  0
 24 19  1  0     0  0
 25 19  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 23  1  0     0  0
  4  3  2  0     0  0
  9  7  1  0     0  0
 18 21  2  0     0  0
 27 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.28

><pIC50 value against TTDC00161>
6.05060999335509

$$$$

  Mrv0541 04051115152D          

 32 34  0  0  0  0            999 V2000
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 26  4  1  0  0  0  0
 27  5  1  0  0  0  0
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 27 29  2  0  0  0  0
 28 31  1  0  0  0  0
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M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDC00161>
7.74472749489669

$$$$

  Mrv0541 04051115152D          

 36 39  0  0  0  0            999 V2000
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    5.9421   -5.7767    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7671   -4.9517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171   -4.9517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    2.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707    2.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  5  1  1  0  0  0  0
 30  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4 29  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  2  0  0  0  0
  7  6  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  2  0  0  0  0
  8 34  2  0  0  0  0
 25  8  1  0  0  0  0
 24  9  2  0  0  0  0
  9 10  1  0  0  0  0
 25 10  2  0  0  0  0
 22 11  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 35 19  2  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 34 24  1  0  0  0  0
 25 26  1  0  0  0  0
 30 33  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
8.45593195564972

><pIC50 value against TTDC00161>
8.16115090926274

$$$$

  CDK    9/16/09,9:46

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.0234    1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487    1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340    2.6502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    2.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -0.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399   -0.5630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1518    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014   -0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7545    0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012    1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7009    1.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363    0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -1.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -1.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064    0.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  7  8  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  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 
  9 11  1  0  0  0  0 
 18 19  2  0  0  0  0 
 10  7  1  0  0  0  0 
 19 20  1  0  0  0  0 
  2  7  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  1 16  1  0  0  0  0 
  4  5  1  0  0  0  0 
 20 22  1  0  0  0  0 
  5  1  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 18 26  1  0  0  0  0 
  5  6  2  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.50863830616573

><pIC50 value against TTDC00161>
5.2839966563652

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    2.2914  -18.8902    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0078  -18.4769    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0050  -17.6463    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2896  -17.2372    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2843  -16.4151    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9992  -16.0010    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9971  -15.1768    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2808  -14.7656    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5652  -15.1847    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5708  -16.0075    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7895  -18.7322    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5766  -18.4773    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5763  -17.6494    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7881  -17.3952    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3040  -18.0668    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5309  -16.6113    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2772  -13.9406    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9899  -13.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7062  -13.9345    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9864  -12.7001    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4189  -13.5189    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1317  -13.9320    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8438  -13.5172    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8407  -12.6913    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1195  -12.2821    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4102  -12.6993    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2931  -19.7129    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0075  -20.1256    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5599  -13.9269    0.0000 Cl  0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  1 27  1  0     0  0
  6  7  1  0     0  0
 23 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.74472749489669

><pIC50 value against TTDC00161>
6

$$$$

          08180812482D 1   1.00000     0.00000     0

 32 38  0     0  0            999 V2000
   -2.9968  -20.5664    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9980  -21.3959    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2813  -21.8098    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2831  -20.1525    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5658  -20.5627    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5610  -21.3913    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7714  -21.6428    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7792  -20.3021    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2927  -20.9679    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8577  -20.1242    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5218  -20.8783    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042  -21.5426    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8249  -21.4588    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6761  -20.0344    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1569  -20.7062    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9443  -20.4566    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9503  -19.6304    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1665  -19.3697    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6230  -19.1491    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4502  -19.5508    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3634  -19.4598    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5282  -18.6579    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1836  -18.2533    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7881  -18.8053    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2816  -18.3164    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7132  -20.1529    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7134  -19.3257    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4271  -20.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1845  -20.2314    0.0000 S   0  0  0  0  0  0           0  0  0
   -5.7279  -20.8455    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3216  -21.5594    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5150  -21.3863    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  5  4  2  0     0  0
 17 19  1  0     0  0
 20 21  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 21  1  0     0  0
 20  8  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  4  1  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 28 29  1  0     0  0
 10 14  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 28  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.69897000433602

><pIC50 value against TTDC00161>
6.86646109162978

$$$$

          11280715422D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    0.2625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -0.0500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4458   -1.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4458    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -0.0500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -1.2875    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2000    2.9708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8833    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8708    3.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625    3.6458    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4458    1.1875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5875    2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -2.1125    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8708   -1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8708    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  3  2  0     0  0
  7  1  1  0     0  0
  8 13  1  0     0  0
  9 14  1  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12  4  1  0     0  0
 13 17  1  0     0  0
 14 16  2  0     0  0
 15  7  1  0     0  0
 16 12  1  0     0  0
 17 20  2  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23 18  1  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  5  4  2  0     0  0
 28 27  2  0     0  0
 13  9  2  0     0  0
 10  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.74472749489669

><pIC50 value against TTDC00161>
6.74472749489669

$$$$

          08180812492D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    8.1384   -0.3070    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1371   -1.1346    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8501   -1.5476    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8481    0.1057    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5662   -0.3030    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5673   -1.1305    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2832   -1.5414    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9986   -1.1262    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9936   -0.2956    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2770    0.1116    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4221   -1.5462    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7082   -1.1326    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2724    0.9366    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9845    1.3531    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6968    0.9410    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6824    2.5910    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9736    2.1728    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042    2.1827    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4070    1.3566    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1198    0.9483    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8345    1.3616    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8316    2.1877    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1142    2.6005    0.0000 N   0  0  3  0  0  0           0  0  0
   13.1103    3.4255    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3937    3.8346    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8227    3.8414    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5392    3.4324    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5396    2.6026    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2551    2.1936    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9686    2.6096    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9620    3.4389    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2458    3.8441    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4235    0.1048    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4229    0.9298    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7094   -0.3082    0.0000 N   0  0  0  0  0  0           0  0  0
   16.6856    2.2015    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 14  1  0     0  0
 18 19  2  0     0  0
  5  4  2  0     0  0
  8  9  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
  2 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 10 13  1  0     0  0
 27 28  2  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 15 19  1  0     0  0
  1 33  1  0     0  0
  1  2  2  0     0  0
 33 34  2  0     0  0
 18 16  1  0     0  0
 33 35  1  0     0  0
  7  8  2  0     0  0
 30 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9.30102999566398

><pIC50 value against TTDC00161>
6.36653154442041

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    4.2042   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2042   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -5.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2500   -5.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4917   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7625   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -6.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9500   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -7.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6625    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9 12  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14 18  1  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17  8  1  0     0  0
 18 20  1  0     0  0
 19 11  1  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 22 13  1  0     0  0
 23 14  1  0     0  0
 24 19  1  0     0  0
 25 23  1  0     0  0
 26 23  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 27  2  0     0  0
  4  5  2  0     0  0
  9  8  1  0     0  0
 19 22  1  0     0  0
 18 21  2  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.07058107428571

><pIC50 value against TTDC00161>
7.23433144524099

$$$$

          05080814032D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    2.5702  -25.6926    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8554  -26.1047    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8567  -26.9290    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5725  -27.3408    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2885  -26.9225    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2837  -26.0996    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5684  -24.8676    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2819  -24.4535    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8530  -24.4567    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8511  -23.6317    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7181  -19.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7193  -20.7523    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0044  -21.1652    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2880  -20.7519    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2909  -19.9213    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0062  -19.5122    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0027  -21.9880    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7190  -22.3997    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7195  -23.2240    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0046  -23.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2877  -23.2207    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2906  -22.3978    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4228  -21.9835    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1383  -22.3943    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1368  -23.2178    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5659  -23.2140    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5611  -22.3848    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8459  -21.9779    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8399  -21.1529    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4327  -19.5126    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4329  -18.6876    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1429  -27.3425    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4278  -26.9311    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2917  -26.5167    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0058  -26.9298    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2924  -25.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0161  -27.6461    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8439  -26.2188    0.0000 F   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 13 17  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
  6  1  1  0     0  0
 24 25  2  0     0  0
 25 10  1  0     0  0
 12 13  1  0     0  0
 10 26  2  0     0  0
  1  2  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
 28 24  1  0     0  0
  1  7  1  0     0  0
 28 29  1  0     0  0
 14 15  1  0     0  0
 11 30  1  0     0  0
  3  4  2  0     0  0
 30 31  1  0     0  0
 15 16  2  0     0  0
  3 32  1  0     0  0
 16 11  1  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 17 18  2  0     0  0
 34 36  1  0     0  0
  7  9  1  0     0  0
 33 37  1  0     0  0
 18 19  1  0     0  0
 33 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.63264407897398

><pIC50 value against TTDC00161>
8.04575749056067

$$$$

  CDK    9/16/09,9:50

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.7247   -4.6725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -5.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -5.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -4.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939   -4.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8885   -4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040   -3.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147   -4.0452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0358   -3.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0360   -2.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222   -2.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6042   -2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -4.0355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751   -6.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780   -7.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947   -7.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6070   -7.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5980   -6.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807   -5.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -3.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0 
 10 11  2  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
 10 14  1  0  0  0  0 
  6  7  3  0  0  0  0 
  4 15  1  0  0  0  0 
  2  3  2  0  0  0  0 
 15 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.53760200210104

><pIC50 value against TTDC00161>
5.19382002601611

$$$$

  SciTegic01161211252D

 31 34  0  0  0  0            999 V2000
   19.7135   -1.6682    0.0000 C   0  0
   19.7123   -2.4964    0.0000 C   0  0
   20.4278   -2.9097    0.0000 C   0  0
   21.1449   -2.4959    0.0000 N   0  0
   21.1420   -1.6646    0.0000 C   0  0
   20.4260   -1.2551    0.0000 C   0  0
   21.8557   -1.2490    0.0000 O   0  0
   22.5724   -1.6592    0.0000 C   0  0
   22.5721   -2.4827    0.0000 C   0  0
   23.2880   -2.8928    0.0000 C   0  0
   24.0026   -2.4771    0.0000 C   0  0
   23.2804   -1.2407    0.0000 C   0  0
   23.9949   -1.6474    0.0000 C   0  0
   24.7023   -1.2320    0.0000 C   0  0
   24.6964   -0.4101    0.0000 C   0  0
   23.9771   -0.0053    0.0000 C   0  0
   23.2727   -0.4230    0.0000 C   0  0
   20.4206   -0.4321    0.0000 C   0  0
   21.1362   -0.0177    0.0000 C   0  0
   21.1341    0.8073    0.0000 C   0  0
   20.4172    1.2189    0.0000 N   0  0
   19.7009    0.7994    0.0000 C   0  0
   19.7065   -0.0242    0.0000 N   0  0
   24.7210   -2.8854    0.0000 N   0  0
   25.4386   -2.4782    0.0000 C   0  0
   18.9830    1.2077    0.0000 N   0  0
   18.2707    0.7901    0.0000 C   0  0
   26.1507   -2.8965    0.0000 N   0  0
   25.4448   -1.6525    0.0000 O   0  0
   26.8689   -2.4890    0.0000 C   0  0
   27.5810   -2.9073    0.0000 C   0  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
  5  6  2  0
 22 26  1  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 25 28  1  0
  1  2  2  0
 25 29  2  0
 13 14  2  0
 28 30  1  0
  5  7  1  0
 30 31  1  0
M  END

><pIC50 value against TTDS00008>
7.31875876262441

><pIC50 value against TTDC00161>
6.60554831917378

$$$$

          08180812492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   10.6774   -0.4445    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6761   -1.2721    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3891   -1.6851    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3872   -0.0318    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1053   -0.4405    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1063   -1.2680    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8223   -1.6789    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5376   -1.2637    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5326   -0.4331    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8160   -0.0258    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9627   -0.0327    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9611   -1.6836    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2472   -1.2700    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2486   -0.4457    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8114    0.7991    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5235    1.2156    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2358    0.8035    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2214    2.4535    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5128    2.0353    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9432    2.0452    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9460    1.2191    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6589    0.8108    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3735    1.2241    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3706    2.0502    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6532    2.4630    0.0000 N   0  0  3  0  0  0           0  0  0
   15.6493    3.2880    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9328    3.6970    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3617    3.7039    0.0000 N   0  0  0  0  0  0           0  0  0
   17.0781    3.2949    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0786    2.4651    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7941    2.0561    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5076    2.4721    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5010    3.3014    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7848    3.7066    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2120    3.7198    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  2  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 10 15  1  0     0  0
 31 32  2  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
  7  8  2  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00161>
9

$$$$

  SciTegic12131016242D

 31 34  0  0  0  0            999 V2000
   -6.2986  -16.8333    0.0000 N   0  0
   -6.2974  -17.6607    0.0000 C   0  0
   -5.5794  -18.0735    0.0000 N   0  0
   -5.5812  -16.4205    0.0000 C   0  0
   -4.8659  -16.8297    0.0000 C   0  0
   -4.8656  -17.6607    0.0000 C   0  0
   -4.0751  -17.9173    0.0000 S   0  0
   -3.5868  -17.2448    0.0000 C   0  0
   -4.0756  -16.5727    0.0000 C   0  0
   -2.7618  -17.2445    0.0000 C   0  0
   -3.6617  -15.8617    0.0000 C   0  0
   -2.8356  -15.8657    0.0000 C   0  0
   -2.4209  -15.1534    0.0000 C   0  0
   -2.8311  -14.4366    0.0000 C   0  0
   -3.6604  -14.4366    0.0000 C   0  0
   -4.0714  -15.1495    0.0000 C   0  0
   -5.5837  -15.5955    0.0000 N   0  0
   -2.4172  -13.7230    0.0000 N   0  0
   -1.5922  -13.7245    0.0000 C   0  0
   -1.1783  -13.0109    0.0000 N   0  0
   -1.1811  -14.4398    0.0000 O   0  0
   -0.3533  -13.0125    0.0000 C   0  0
    0.0552  -13.7305    0.0000 C   0  0
    0.8794  -13.7324    0.0000 C   0  0
    1.2941  -13.0182    0.0000 C   0  0
    0.8786  -12.3006    0.0000 C   0  0
    0.0557  -12.3022    0.0000 C   0  0
    1.2900  -11.5854    0.0000 C   0  0
    2.1150  -11.5841    0.0000 O   0  0
    0.8763  -10.8716    0.0000 O   0  0
    2.5263  -10.8690    0.0000 C   0  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
  9 11  1  0
  6  7  1  0
  4 17  1  0
  7  8  1  0
 14 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  2  0
  8 10  1  0
 20 22  1  0
  5  6  1  0
 22 23  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  2  3  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
  3  6  2  0
 26 28  1  0
 13 14  2  0
 28 29  1  0
  1  2  2  0
 28 30  2  0
 14 15  1  0
 29 31  1  0
M  END

><pIC50 value against TTDS00008>
6.53

><pIC50 value against TTDC00161>
6.29

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.3917   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -8.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4667   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -9.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3292   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -8.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7917   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -9.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -9.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7917   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5125   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7917   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625  -10.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  3  1  0     0  0
 10  6  2  0     0  0
 11  4  1  0     0  0
 12 16  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  7  1  0     0  0
 16 18  1  0     0  0
 17 12  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 23  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 26  1  0     0  0
 26 20  1  0     0  0
 27 11  1  0     0  0
 28 11  1  0     0  0
  3  5  2  0     0  0
  7  8  2  0     0  0
 16 19  2  0     0  0
 20 24  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.53760200210104

><pIC50 value against TTDC00161>
6.60906489289662

$$$$

          11290711592D 1   1.00000     0.00000     0

 40 46  0     0  0            999 V2000
   10.6547   -4.2866    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6536   -5.1122    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3669   -5.5241    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3651   -3.8746    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0789   -4.2830    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0791   -5.1122    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8679   -5.3682    0.0000 N   0  0  3  0  0  0           0  0  0
   12.8675   -4.0265    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3521   -4.6985    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5130   -3.8582    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1731   -4.6147    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6557   -5.2837    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4768   -5.2039    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2028   -3.2738    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0242   -3.1892    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1976   -2.3818    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4832   -1.9675    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8685   -2.5188    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9418   -3.8751    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9504   -2.0485    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1234   -6.1508    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9289   -6.3209    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4789   -5.7084    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2289   -4.2869    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5224   -3.8754    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2291   -5.1101    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8080   -4.2844    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0965   -3.8719    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3899   -4.2802    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3852   -5.1043    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0953   -5.5184    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8064   -5.1078    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6738   -5.5133    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6697   -6.3365    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8276   -3.1029    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3355   -3.7706    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8197   -4.4447    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6102   -4.1911    0.0000 N   0  0  0  0  0  0           0  0  0
   16.6119   -3.3611    0.0000 N   0  0  3  0  0  0           0  0  0
   17.2792   -2.8790    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 10 36  1  0     0  0
 27 28  2  0     0  0
 11 12  1  0     0  0
 28 29  1  0     0  0
 12 13  1  0     0  0
 29 30  2  0     0  0
 37 13  1  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 14 15  2  0     0  0
  3  6  2  0     0  0
 33 34  1  0     0  0
 30 33  1  0     0  0
 36 37  1  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 35 36  2  0     0  0
 37 38  2  0     0  0
 38 39  1  0     0  0
 39 35  1  0     0  0
 16 17  1  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDC00161>
8.69897000433602

$$$$

          11290713132D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    4.0194   -4.1666    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0182   -4.9940    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7331   -5.4068    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4495   -4.9935    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4466   -4.1630    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7313   -3.7538    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3001   -5.4080    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5730   -5.7978    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8458   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1479   -5.7489    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4213   -6.1380    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3948   -6.9635    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1009   -7.3983    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8247   -7.0067    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3319   -7.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1646   -5.4049    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1659   -6.2299    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8784   -4.9912    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5936   -5.4026    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5902   -6.2261    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3045   -6.6374    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0193   -6.2237    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0153   -5.3944    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3005   -4.9868    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3054   -7.4624    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3000   -8.2833    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1303   -7.4646    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4804   -7.4642    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1596   -3.7478    0.0000 F   0  0  0  0  0  0           0  0  0
 14  9  1  0     0  0
  2  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
  4 16  1  0     0  0
  7  8  3  0     0  0
 16 17  2  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 21 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  1  2  2  0     0  0
 25 28  1  0     0  0
 13 14  2  0     0  0
  5 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDC00161>
7.32790214206428

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    0.2793    0.9320    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9986    1.3454    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9955    2.1766    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2773    2.5853    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4337    1.3450    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4312    2.1749    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1476    2.5902    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8670    2.1767    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8654    1.3435    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1484    0.9319    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2742    3.4103    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9871    3.8254    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4419    3.8201    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5789    0.9294    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5772    0.1044    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5742   -1.5444    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8583   -1.1258    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8633   -0.3029    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2901   -1.1327    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2938   -0.3114    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0057    0.0942    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7145   -0.3203    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7066   -1.1447    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9942   -1.5465    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4320    0.0868    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4171   -1.5641    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.1294   -1.1586    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1399   -0.3311    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7031    3.4157    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1128    2.7022    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5231    3.4192    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 20  2  0     0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 11 13  2  0     0  0
 25 28  1  0     0  0
  2  3  1  0     0  0
 12 29  1  0     0  0
  9 14  1  0     0  0
  6  7  2  0     0  0
 30 31  1  0     0  0
 30 29  1  0     0  0
 31 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.54

><pIC50 value against TTDC00161>
5.13076828026902

$$$$

          02060813472D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    7.7031  -11.7930    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7019  -12.6207    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4148  -13.0335    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1342  -12.6201    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1310  -11.7891    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4128  -11.3802    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8490  -13.0320    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5631  -12.6188    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2780  -13.0307    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5624  -11.7938    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9920  -12.6175    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7024  -13.0320    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4161  -12.6196    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4158  -11.7936    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6959  -11.3820    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9852  -11.7968    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1294  -11.3796    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8447  -11.7904    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8446  -12.6148    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5592  -13.0256    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5541  -11.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2692  -11.7822    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2715  -12.6087    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0585  -12.8619    0.0000 N   0  0  0  0  0  0           0  0  0
   17.5425  -12.1918    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0546  -11.5245    0.0000 N   0  0  0  0  0  0           0  0  0
   18.3675  -12.1894    0.0000 N   0  0  0  0  0  0           0  0  0
   18.7821  -12.9026    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6070  -12.9002    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4090  -10.5552    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4014   -9.7260    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2340  -10.5495    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5841  -10.5652    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4135  -13.8585    0.0000 F   0  0  0  0  0  0           0  0  0
   18.3717  -13.6183    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1351  -14.3372    0.0000 N   0  0  0  0  0  0           0  0  0
   17.5508  -15.0509    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3722  -15.0476    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7841  -14.3323    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5406  -13.6202    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 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  2  0     0  0
  4  7  1  0     0  0
  6 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 30 32  1  0     0  0
 15 16  2  0     0  0
 30 33  1  0     0  0
 16 11  1  0     0  0
  3 34  1  0     0  0
  7  8  1  0     0  0
 28 35  1  0     0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 36 40  2  0     0  0
 36 37  1  0     0  0
 37 38  2  0     0  0
 38 39  1  0     0  0
 39 35  2  0     0  0
 35 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.78251605578609

><pIC50 value against TTDC00161>
7.79588001734407

$$$$

          11280715482D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.0875   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -6.1375    0.0000 S   0  0  0  0  0  0           0  0  0
    5.8417   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -6.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -5.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1167   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1625   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -1.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7375   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    1.0708    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.2625   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9 13  2  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12 20  1  0     0  0
 13  8  1  0     0  0
 14  6  2  0     0  0
 15 10  1  0     0  0
 16 15  1  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  7  1  0     0  0
 20 24  1  0     0  0
 21 16  2  0     0  0
 22  4  1  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 21  1  0     0  0
 26 27  1  0     0  0
 27 15  2  0     0  0
 28 26  2  0     0  0
  4  3  2  0     0  0
  9  7  1  0     0  0
 20 23  2  0     0  0
 28 21  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.34

><pIC50 value against TTDC00161>
6.89

$$$$

          11290711592D 1   1.00000     0.00000     0

 36 42  0     0  0            999 V2000
   -2.3206  -25.0040    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3218  -25.8293    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6088  -26.2412    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6106  -24.5923    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8970  -25.0004    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8967  -25.8293    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1082  -26.0853    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1086  -24.7440    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3758  -25.4157    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5364  -24.5757    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1965  -25.3320    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6789  -26.0008    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4997  -25.9210    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2266  -23.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0478  -23.9070    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2210  -23.0999    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5069  -22.6857    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1076  -23.2369    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0334  -24.5927    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9735  -22.7668    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1471  -26.8676    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9523  -27.0377    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5021  -26.4253    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7460  -25.0044    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458  -25.8273    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4587  -24.5930    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5451  -23.7775    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3509  -23.6063    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7617  -24.3207    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2083  -24.9311    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8504  -23.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3585  -24.4882    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8425  -25.1621    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6328  -24.9085    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6344  -24.0788    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3016  -23.5970    0.0000 C   0  0  0  0  0  0           0  0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  2  0     0  0
  5  6  1  0     0  0
 24 26  1  0     0  0
 27 28  1  0     0  0
 10 32  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
 32 33  1  0     0  0
 33 13  1  0     0  0
  2  3  1  0     0  0
 14 15  2  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
 33 34  2  0     0  0
 34 35  1  0     0  0
 35 31  1  0     0  0
  7  9  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00161>
7.92081875395237

$$$$

          11290713132D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    4.8861   -1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8849   -2.2982    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5998   -2.7110    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3162   -2.2977    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3133   -1.4672    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5980   -1.0580    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1668   -2.7123    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4414   -3.1053    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7160   -3.4983    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0162   -3.0628    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2913   -3.4553    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2685   -4.2808    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9766   -4.7124    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6986   -4.3176    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5437   -4.6748    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0313   -2.7091    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0326   -3.5341    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7451   -2.2954    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4603   -2.7068    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4569   -3.5303    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1712   -3.9416    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8860   -3.5279    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8820   -2.6986    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1672   -2.2910    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1721   -4.7666    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1667   -5.5875    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9971   -4.7688    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3471   -4.7684    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1616   -1.4661    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8735   -1.0550    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8699   -0.2336    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1545    0.1779    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4410   -0.2382    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4429   -1.0658    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0263   -1.0520    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7423   -1.4618    0.0000 C   0  0  0  0  0  0           0  0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 21 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  1  2  2  0     0  0
 25 28  1  0     0  0
 13 14  2  0     0  0
 24 29  1  0     0  0
 29 30  1  0     0  0
 14  9  1  0     0  0
  2  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
  4 16  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  7  8  3  0     0  0
  5 35  1  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.4089353929735

><pIC50 value against TTDC00161>
7.67778070526608

$$$$

          11290711592D 1   1.00000     0.00000     0

 39 45  0     0  0            999 V2000
   -1.4691  -20.1066    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4702  -20.9321    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7570  -21.3442    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7588  -19.6947    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0449  -20.1029    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0447  -20.9322    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7441  -21.1883    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7437  -19.8465    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2283  -20.5184    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3891  -19.6783    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0493  -20.4347    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5318  -21.1037    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3530  -21.0239    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0790  -19.0939    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9004  -19.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0737  -18.2018    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3594  -17.7874    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7447  -18.3388    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1821  -19.6951    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8265  -17.8686    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9995  -21.9709    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8050  -22.1409    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3550  -21.5285    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8950  -20.1069    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6014  -19.6955    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8948  -20.9302    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3159  -20.1044    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0274  -19.6919    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7339  -20.1002    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7386  -20.9243    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0286  -21.3385    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3175  -20.9279    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6049  -21.3401    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.7037  -18.9230    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2117  -19.5906    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6958  -20.2647    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4863  -20.0110    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4880  -19.1810    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1554  -18.6991    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 10 35  1  0     0  0
 27 28  2  0     0  0
 11 12  1  0     0  0
 28 29  1  0     0  0
 12 13  1  0     0  0
 29 30  2  0     0  0
 36 13  1  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
 35 36  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 34 35  2  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
 15 16  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDC00161>
8.52287874528034

$$$$

          02060813472D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    7.3272    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3259    0.2725    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0389   -0.1405    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7582    0.2729    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7550    1.1041    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0369    1.5128    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4731   -0.1389    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1871    0.2742    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9020   -0.1376    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1864    1.0992    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6161    0.2755    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3265   -0.1389    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0400    0.2736    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0397    1.0994    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3199    1.5111    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6092    1.0963    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7533    1.5135    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4687    1.1026    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4685    0.2783    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1831   -0.1324    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1780    1.5180    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8931    1.1109    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8955    0.2843    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6824    0.0311    0.0000 N   0  0  0  0  0  0           0  0  0
   17.1664    0.7014    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6785    1.3685    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9914    0.7037    0.0000 N   0  0  0  0  0  0           0  0  0
   18.4060   -0.0096    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2310   -0.0071    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0330    2.3378    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0254    3.1671    0.0000 F   0  0  0  0  0  0           0  0  0
    8.8580    2.3435    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2081    2.3278    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0375   -0.9655    0.0000 F   0  0  0  0  0  0           0  0  0
   17.9955   -0.7252    0.0000 C   0  0  0  0  0  0           0  0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 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  2  0     0  0
  4  7  1  0     0  0
  6 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 30 32  1  0     0  0
 15 16  2  0     0  0
 30 33  1  0     0  0
 16 11  1  0     0  0
  3 34  1  0     0  0
  7  8  1  0     0  0
 28 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.58502665202918

><pIC50 value against TTDC00161>
8.58502665202918

$$$$

          11290711592D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    0.6218  -15.0395    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6206  -15.8645    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3333  -16.2761    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3315  -14.6279    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0448  -15.0359    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0451  -15.8645    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8333  -16.1204    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8329  -14.7797    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3170  -15.4511    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4772  -14.6115    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375  -15.3675    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6197  -16.0359    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4402  -15.9562    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1680  -14.0277    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9888  -13.9430    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1620  -13.1362    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4482  -12.7222    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8339  -13.2731    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0907  -14.6284    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9141  -12.8031    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0885  -16.9024    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8934  -17.0723    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4430  -16.4603    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8031  -15.0398    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8029  -15.8624    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5155  -14.6287    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2278  -15.0402    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9403  -14.6290    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6527  -15.0405    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7906  -13.8568    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2990  -14.5239    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7828  -15.1976    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5728  -14.9441    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5744  -14.1147    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2413  -13.6330    0.0000 C   0  0  0  0  0  0           0  0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  2  0     0  0
  5  6  1  0     0  0
 24 26  1  0     0  0
 26 27  1  0     0  0
 10 31  1  0     0  0
 27 28  1  0     0  0
 11 12  1  0     0  0
 28 29  1  0     0  0
 31 32  1  0     0  0
 12 13  1  0     0  0
 32 13  1  0     0  0
  2  3  1  0     0  0
 14 15  2  0     0  0
  3  6  2  0     0  0
 30 31  2  0     0  0
 32 33  2  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
  6  7  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDC00161>
8.15490195998574

$$$$

          11290711592D 1   1.00000     0.00000     0

 39 45  0     0  0            999 V2000
   11.2410  -14.6143    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2399  -15.4399    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9531  -15.8518    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9513  -14.2024    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6652  -14.6107    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6654  -15.4399    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4542  -15.6959    0.0000 N   0  0  3  0  0  0           0  0  0
   13.4538  -14.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9383  -15.0262    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0992  -14.1859    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7594  -14.9425    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2419  -15.6114    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0631  -15.5316    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7891  -13.6017    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6105  -13.5169    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7838  -12.7095    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0695  -12.2952    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4548  -12.8465    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5280  -14.2029    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5366  -12.3762    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7096  -16.4786    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5151  -16.6486    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0651  -16.0361    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8151  -14.6146    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1087  -14.2032    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8153  -15.4378    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3942  -14.6121    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6827  -14.1997    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9762  -14.6079    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9715  -15.4320    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6815  -15.8461    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3926  -15.4355    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2564  -15.8399    0.0000 Cl  0  0  0  0  0  0           0  0  0
   16.4138  -13.4306    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9218  -14.0983    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4059  -14.7724    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1964  -14.5188    0.0000 N   0  0  0  0  0  0           0  0  0
   17.1981  -13.6888    0.0000 N   0  0  3  0  0  0           0  0  0
   17.8655  -13.2067    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 10 35  1  0     0  0
 27 28  2  0     0  0
 11 12  1  0     0  0
 28 29  1  0     0  0
 12 13  1  0     0  0
 29 30  2  0     0  0
 36 13  1  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 14 15  2  0     0  0
 30 33  1  0     0  0
 35 36  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 34 35  2  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
 15 16  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.31875876262441

><pIC50 value against TTDC00161>
8.22184874961636

$$$$

  SciTegic01161211222D

 33 36  0  0  0  0            999 V2000
   11.1135  -20.0346    0.0000 C   0  0
   11.1123  -20.8622    0.0000 C   0  0
   11.8252  -21.2752    0.0000 C   0  0
   12.5446  -20.8618    0.0000 C   0  0
   12.5414  -20.0306    0.0000 C   0  0
   11.8232  -19.6218    0.0000 C   0  0
   11.8194  -18.7968    0.0000 N   0  0
   12.5320  -18.3809    0.0000 C   0  0
   12.5281  -17.5559    0.0000 O   0  0
   13.2483  -18.7900    0.0000 N   0  0
   13.9609  -18.3742    0.0000 C   0  0
   14.6744  -18.7844    0.0000 C   0  0
   15.3865  -18.3693    0.0000 C   0  0
   15.3831  -17.5434    0.0000 C   0  0
   14.6617  -17.1344    0.0000 C   0  0
   13.9526  -17.5518    0.0000 C   0  0
   11.8239  -22.0967    0.0000 C   0  0
   12.4900  -23.2537    0.0000 S   0  0
   12.5771  -22.4333    0.0000 C   0  0
   11.6826  -23.4242    0.0000 C   0  0
   11.2758  -22.7111    0.0000 C   0  0
   10.4567  -22.7078    0.0000 C   0  0
   10.0434  -23.4168    0.0000 N   0  0
   10.4552  -24.1307    0.0000 C   0  0
   11.2730  -24.1305    0.0000 N   0  0
   10.0472  -21.9916    0.0000 N   0  0
   13.2921  -22.0217    0.0000 C   0  0
   16.1027  -18.7788    0.0000 C   0  0
   14.0062  -22.4351    0.0000 C   0  0
   14.7212  -22.0235    0.0000 C   0  0
   15.4351  -22.4369    0.0000 N   0  0
   14.7222  -21.1985    0.0000 O   0  0
   15.4341  -23.2620    0.0000 C   0  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 19 27  1  0
  1  2  2  0
 13 28  1  0
 13 14  2  0
 27 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 30 32  2  0
 15 16  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00008>
6.48148606012211

><pIC50 value against TTDC00161>
6.33

$$$$

          11280715482D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    2.1250   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -3.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.8792    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917   -2.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1542    1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2000   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167   -5.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7750   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542    2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -5.6792    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  2  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9 13  2  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12 21  1  0     0  0
 13  8  1  0     0  0
 14  3  1  0     0  0
 15  6  2  0     0  0
 16 27  2  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20  7  1  0     0  0
 21 25  2  0     0  0
 22 17  1  0     0  0
 23 14  1  0     0  0
 24 18  2  0     0  0
 25 19  1  0     0  0
 26 22  2  0     0  0
 27 23  1  0     0  0
 28 30  1  0     0  0
 29 34  2  0     0  0
 30 17  2  0     0  0
 31 28  2  0     0  0
 32 26  1  0     0  0
 33 23  2  0     0  0
 34 33  1  0     0  0
  4  3  2  0     0  0
  9  7  1  0     0  0
 21 24  1  0     0  0
 29 16  1  0     0  0
 31 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.47

><pIC50 value against TTDC00161>
6.60205999132796

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.4667   -9.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -9.1000    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5417   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -9.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -8.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8667   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -9.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7750   -9.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1542   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -7.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8667   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -9.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 14  1  0     0  0
  9 11  3  0     0  0
 10  3  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 14  6  2  0     0  0
 15 20  1  0     0  0
 16  4  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19  7  1  0     0  0
 20 22  2  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 12  2  0     0  0
 24 13  2  0     0  0
 25 16  1  0     0  0
 26 16  1  0     0  0
 27 28  2  0     0  0
 28 24  1  0     0  0
  3  5  2  0     0  0
  7  8  2  0     0  0
 21 20  1  0     0  0
 27 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.79317412396815

><pIC50 value against TTDC00161>
6.62160209905186

$$$$

          11290711592D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   -0.3341  -19.9399    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3352  -20.7657    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3782  -21.1777    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3764  -19.5280    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0904  -19.9363    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0906  -20.7657    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8795  -21.0218    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8791  -19.6798    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3638  -20.3519    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5249  -19.5114    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1849  -20.2681    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6676  -20.9372    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3475  -19.4238    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8325  -20.0990    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4889  -20.8574    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1052  -21.4176    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8275  -21.0035    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2144  -18.9271    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0360  -18.8423    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2094  -18.0348    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4949  -17.6203    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8801  -18.1719    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0472  -19.5284    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9623  -17.7015    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1350  -21.8045    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9406  -21.9747    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4907  -21.3620    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7602  -19.9403    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4668  -19.5287    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7600  -20.7637    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1814  -19.9378    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8930  -19.5252    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5998  -19.9335    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6044  -20.7578    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8942  -21.1720    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1830  -20.7613    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3196  -21.1659    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 18 19  2  0     0  0
  1  2  2  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 18  1  0     0  0
 18  8  1  0     0  0
  1 23  1  0     0  0
 10 11  2  0     0  0
 20 24  2  0     0  0
  4  1  1  0     0  0
  7 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 11 12  1  0     0  0
 28 30  2  0     0  0
 12 15  1  0     0  0
 29 31  1  0     0  0
 14 13  1  0     0  0
 31 32  2  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
  3  6  2  0     0  0
 33 34  2  0     0  0
  6  7  1  0     0  0
 34 35  1  0     0  0
  7  9  1  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
  8  5  1  0     0  0
 34 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDC00161>
8.52287874528034

$$$$

          11280715042D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.2125   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -8.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5417   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -9.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542   -8.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8667   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -9.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8667   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5875   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -6.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3292   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917  -10.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12 17  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16  5  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 12  1  0     0  0
 21 11  1  0     0  0
 22 11  1  0     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
 25 22  1  0     0  0
 26 21  1  0     0  0
 27 24  2  0     0  0
 28 23  1  0     0  0
 29 27  1  0     0  0
  5  4  1  0     0  0
  7 10  2  0     0  0
 17 19  2  0     0  0
 26 25  1  0     0  0
 29 28  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.47495519296316

><pIC50 value against TTDC00161>
5.74232142513082

$$$$

          11290713132D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    2.8569   -1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8558   -2.3606    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5706   -2.7735    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2870   -2.3602    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2842   -1.5296    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5688   -1.1205    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1376   -2.7747    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4189   -3.1797    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7001   -3.5847    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0069   -3.1608    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7251   -3.5651    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7342   -4.3909    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0191   -4.8109    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6962   -4.4041    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4525   -4.7968    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0022   -2.7715    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0034   -3.5965    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7160   -2.3579    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4311   -2.7693    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4277   -3.5927    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1420   -4.0040    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8568   -3.5903    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8528   -2.7611    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1380   -2.3535    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1429   -4.8290    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1375   -5.6500    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9679   -4.8313    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3179   -4.8308    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1324   -1.5285    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8443   -1.1175    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8408   -0.2961    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1253    0.1155    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4118   -0.3006    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4138   -1.1283    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9971   -1.1144    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5540    0.1185    0.0000 N   0  0  0  0  0  0           0  0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 21 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  1  2  2  0     0  0
 25 28  1  0     0  0
 13 14  2  0     0  0
 24 29  1  0     0  0
 29 30  1  0     0  0
 14  9  1  0     0  0
  2  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
  4 16  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  7  8  3  0     0  0
  5 35  1  0     0  0
 16 17  2  0     0  0
 31 36  1  6     0  0
M  END

><pIC50 value against TTDS00008>
6.09691001300806

><pIC50 value against TTDC00161>
7.88605664769316

$$$$

  CDK    9/16/09,10:1

 36 41  0  0  0  0  0  0  0  0999 V2000
   12.7130    0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8046   -0.7788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4642    0.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0218   -0.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6115   -0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288   -1.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8521   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2605   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8409   -0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2438    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9984    0.4403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3051   -1.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3040   -2.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191   -2.4722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7357   -2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7328   -1.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173   -0.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890   -2.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4510   -2.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474   -3.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1618   -3.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8769   -3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8729   -2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1579   -2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1531   -1.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8653   -0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5792   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2909   -0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2866    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8558    0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5634    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5540    1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8376    1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1293    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1423    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  4  1  0  0  0  0 
 15 20  1  0  0  0  0 
  1  2  2  0  0  0  0 
 20 21  2  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  4  5  2  0  0  0  0 
 22 23  2  0  0  0  0 
  1 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  5  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  4  3  1  0  0  0  0 
 27 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  6  7  2  0  0  0  0 
 29 30  2  0  0  0  0 
 30 32  1  0  0  0  0 
 31 27  1  0  0  0  0 
 30 11  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  1  1  0  0  0  0 
 31 32  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 33  2  0  0  0  0 
  7  8  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  2  0  0  0  0 
 34 35  2  0  0  0  0 
 17 12  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 31  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.80410034759077

><pIC50 value against TTDC00161>
6.95860731484177

$$$$

          11280715042D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    5.4667   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -8.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -9.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5417   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.2167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.5750   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167  -10.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -8.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -9.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8667   -7.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -9.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -2.3917    0.0000 O   0  5  0  0  0  0           0  0  0
    5.8667   -4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7750  -10.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1542   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -7.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8667   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917  -10.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  7  1  0     0  0
  7 10  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10 15  1  0     0  0
 11 13  1  0     0  0
 12  3  1  0     0  0
 13  8  2  0     0  0
 14  6  1  0     0  0
 15 21  1  0     0  0
 16  6  2  0     0  0
 17  4  1  0     0  0
 18 12  1  0     0  0
 19 12  2  0     0  0
 20  9  1  0     0  0
 21 23  2  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
 24  7  2  0     0  0
 25 10  2  0     0  0
 26 17  1  0     0  0
 27 17  1  0     0  0
 28 29  2  0     0  0
 29 25  1  0     0  0
  3  5  2  0     0  0
  9 11  2  0     0  0
 22 21  1  0     0  0
 24 28  1  0     0  0
M  CHG  2   6   1  14  -1
M  END

><pIC50 value against TTDS00008>
6.04575749056067

><pIC50 value against TTDC00161>
5.72124639904717

$$$$

  SciTegic01161211262D

 35 41  0  0  0  0            999 V2000
    1.0093   -4.3465    0.0000 C   0  0
    0.5877   -5.0507    0.0000 C   0  0
    0.9826   -5.7703    0.0000 C   0  0
    1.8074   -5.7857    0.0000 C   0  0
   -0.6443   -4.3387    0.0000 C   0  0
   -0.2369   -5.0586    0.0000 C   0  0
   -5.0000   -3.3667    0.0000 C   0  0
   -5.0000   -4.1917    0.0000 C   0  0
   -4.2880   -4.6000    0.0000 O   0  0
   -3.5760   -4.1917    0.0000 C   0  0
   -3.5760   -3.3667    0.0000 C   0  0
   -4.2880   -2.9500    0.0000 C   0  0
   -2.8621   -4.6052    0.0000 C   0  0
   -2.8665   -5.4302    0.0000 C   0  0
   -2.1534   -5.8437    0.0000 C   0  0
   -2.1525   -4.1932    0.0000 C   0  0
   -1.4388   -4.6029    0.0000 C   0  0
   -1.4341   -5.4366    0.0000 C   0  0
   -0.6388   -5.6884    0.0000 N   0  0
    2.3891   -3.7545    0.0000 C   0  0
    1.8305   -4.3625    0.0000 C   0  0
    2.2374   -5.0817    0.0000 C   0  0
    3.0470   -4.9154    0.0000 N   0  0
    3.1378   -4.0941    0.0000 N   0  0
   -0.2256   -3.6274    0.0000 C   0  0
    0.5998   -3.6377    0.0000 C   0  0
    0.8647   -2.8560    0.0000 C   0  0
    0.2031   -2.3624    0.0000 N   0  0
   -0.4707   -2.8392    0.0000 C   0  0
    1.6525   -2.6110    0.0000 O   0  0
    3.6567   -5.4712    0.0000 C   0  0
   -0.2373   -6.4087    0.0000 C   0  0
   -0.6609   -7.1167    0.0000 C   0  0
   -1.4858   -7.1039    0.0000 C   0  0
   -0.2595   -7.8375    0.0000 C   0  0
  1 26  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  2  0
  3  4  1  0
  4 22  1  0
 25  5  1  0
  7 12  1  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 25 26  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 10 13  1  0
 27 30  2  0
  5  6  2  0
 23 31  1  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
 14 15  1  0
 33 34  1  0
 15 18  2  0
 33 35  1  0
M  END

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDC00161>
7.74472749489669

$$$$

          05270816392D 1   1.00000     0.00000     0

 30 35  0     0  0            999 V2000
   13.9330   -9.1785    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9317  -10.0035    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6424  -10.4150    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6404   -8.7670    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3563   -9.1745    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3615  -10.0034    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1514  -10.2547    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1431   -8.9136    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6312   -9.5807    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4726   -8.1603    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2922   -8.0636    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4535   -7.2543    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7335   -6.8506    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1274   -7.4106    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7838   -8.7343    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4529   -9.4899    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9392  -10.1506    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7586  -10.0617    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6009   -8.6393    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0920   -9.3024    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8743   -9.0403    0.0000 N   0  0  0  0  0  0           0  0  0
   19.8667   -8.2152    0.0000 N   0  0  3  0  0  0           0  0  0
   19.0798   -7.9675    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5276   -7.7258    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2005   -6.9103    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2205   -8.7679    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2197   -7.9455    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5072   -7.5350    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5066   -6.7126    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7939   -6.3020    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 12  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00161>
6.57839607313017

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   15.3361   -8.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3349   -9.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0497   -9.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0479   -7.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7633   -8.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7641   -9.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4794   -9.4883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1944   -9.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1896   -8.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4737   -7.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6201   -9.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9060   -9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6215   -7.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6213   -7.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4694   -7.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1816   -6.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8937   -7.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6055   -6.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6015   -5.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1710   -5.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3118   -5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0677   -5.6802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3926   -4.5287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1984   -4.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6150   -5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4395   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8484   -4.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4267   -3.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6036   -3.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4770   -9.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7622   -9.4912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0539   -9.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3412   -9.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3363  -10.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0503  -10.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7692  -10.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6199  -10.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4520   -5.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
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 10  5  1  0  0  0  0 
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 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
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 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 21 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.60205999132796

><pIC50 value against TTDC00161>
7.42021640338319

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
    5.3166  -14.5198    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3153  -15.3448    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0261  -15.7565    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0241  -14.1084    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7399  -14.5159    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7451  -15.3448    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5355  -15.5959    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5268  -14.2549    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0149  -14.9220    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8562  -13.5016    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6759  -13.4049    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8373  -12.5955    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1173  -12.1919    0.0000 N   0  0  0  0  0  0           0  0  0
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   11.2582  -14.3816    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2506  -13.5565    0.0000 N   0  0  3  0  0  0           0  0  0
   10.4636  -13.3089    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9115  -13.0670    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5842  -12.2515    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6040  -14.1093    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6033  -13.2869    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8908  -12.8762    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8921  -14.5210    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8900  -12.0538    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9151  -16.3255    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7367  -16.3615    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1163  -17.0911    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9378  -17.1271    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
  7 31  1  0     0  0
 13 14  1  0     0  0
 31 32  1  0     0  0
 14 10  1  0     0  0
 32 33  1  0     0  0
 15 16  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDC00161>
6.96657624451305

$$$$

  Mrv0541 04051115152D          

 36 39  0  0  0  0            999 V2000
    3.1343    2.6596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.1846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    3.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    1.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488    4.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380    2.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8670   -1.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525   -1.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -1.4654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -2.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959   -3.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104   -3.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7248   -4.3529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229   -3.2259    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979   -4.6549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 20  1  1  0  0  0  0
  7  2  2  0  0  0  0
 21  2  1  0  0  0  0
  3 18  2  0  0  0  0
 19  3  1  0  0  0  0
  4  5  1  0  0  0  0
 20  4  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8 16  1  0  0  0  0
 25  9  2  0  0  0  0
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 10 24  1  0  0  0  0
 26 10  2  0  0  0  0
 24 11  1  0  0  0  0
 12 13  2  0  0  0  0
 31 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  2  0  0  0  0
 31 15  2  0  0  0  0
 32 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 30  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.46852108295774

><pIC50 value against TTDC00161>
8.39794000867204

$$$$

          08180812492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   10.3979   -6.8657    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3966   -7.6933    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1095   -8.1062    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1076   -6.4530    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8257   -6.8617    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8268   -7.6891    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5427   -8.1001    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2580   -7.6848    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2530   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5366   -6.4470    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6831   -6.4538    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6815   -8.1048    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9676   -7.6912    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9690   -6.8669    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5318   -5.6220    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2440   -5.2056    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9562   -5.6176    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9419   -3.9677    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2332   -4.3859    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6637   -4.3760    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6665   -5.2021    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3794   -5.6104    0.0000 O   0  0  0  0  0  0           0  0  0
   16.0939   -5.1971    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0912   -4.3710    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3736   -3.9582    0.0000 N   0  0  3  0  0  0           0  0  0
   15.3697   -3.1332    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6533   -2.7241    0.0000 O   0  0  0  0  0  0           0  0  0
   16.0821   -2.7173    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7986   -3.1263    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7990   -3.9561    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5147   -4.3651    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2281   -3.9491    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2214   -3.1198    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5053   -2.7145    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9324   -2.7013    0.0000 Cl  0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  2  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
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 31 32  2  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
  7  8  2  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00161>
8.04575749056067

$$$$

  SciTegic05231210502D

 36 39  0  0  0  0            999 V2000
    2.2393   -2.9026    0.0000 C   0  0
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    3.4768   -2.1881    0.0000 C   0  0
    3.8893   -2.9026    0.0000 O   0  0
    3.8893   -1.4736    0.0000 N   0  0
    4.7143   -1.4736    0.0000 C   0  0
    5.1992   -0.8062    0.0000 N   0  0
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    6.6983   -0.6486    0.0000 C   0  0
    7.4128   -1.0611    0.0000 C   0  0
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    8.1272    0.1764    0.0000 C   0  0
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    7.4128    1.4139    0.0000 C   0  0
    8.1272    1.8264    0.0000 C   0  0
    8.8417    1.4139    0.0000 C   0  0
    9.5562    1.8264    0.0000 N   0  0
   10.2707    1.4139    0.0000 C   0  0
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   11.6996    0.5889    0.0000 C   0  0
   10.9851    0.1764    0.0000 F   0  0
   13.8430    1.8264    0.0000 C   0  0
   14.5575    2.2389    0.0000 F   0  0
   14.2555    1.1119    0.0000 F   0  0
   13.4305    2.5408    0.0000 F   0  0
    8.8417    0.5889    0.0000 C   0  0
    7.4128   -1.8861    0.0000 C   0  0
    6.6983   -2.2986    0.0000 C   0  0
    5.9838   -1.8861    0.0000 C   0  0
    5.1992   -2.1411    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 21 26  1  0
 26 27  1  0
 23 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 16 32  2  0
 12 32  1  0
 10 33  2  0
 33 34  1  0
 34 35  2  0
  8 35  1  0
 35 36  1  0
  6 36  1  0
M  END

><pIC50 value against TTDS00008>
7.76955107862173

><pIC50 value against TTDC00161>
7.55284196865778

$$$$

          11290715552D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   10.8277  -16.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8266  -16.9523    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5414  -17.3652    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5396  -15.7122    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2550  -16.1213    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2599  -16.9524    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0517  -17.2046    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3188  -16.2703    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3166  -15.4425    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5286  -15.1889    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0438  -15.8600    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5322  -16.5284    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9876  -16.7534    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9936  -17.5782    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7789  -17.8310    0.0000 S   0  0  0  0  0  0           0  0  0
   16.2621  -17.1622    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7752  -16.4962    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0870  -17.1598    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9083  -17.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7333  -17.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1458  -17.8728    0.0000 O   0  0  0  0  0  0           0  0  0
   18.7333  -18.5873    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1458  -19.3017    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7333  -20.0162    0.0000 O   0  0  0  0  0  0           0  0  0
   17.9083  -20.0162    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1132  -15.7126    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3988  -16.1253    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6479  -15.7916    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0960  -16.4048    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5087  -17.1192    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3156  -16.9474    0.0000 N   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7 12  1  0     0  0
 11  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 11 12  2  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  3  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
  8  9  2  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
  1 26  1  0     0  0
 12  8  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
  8 13  1  0     0  0
 13 14  2  0     0  0
  3  6  2  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDC00161>
5.09151498112135

$$$$

  SciTegic01161211232D

 28 31  0  0  0  0            999 V2000
    3.6762    0.5090    0.0000 C   0  0
    3.6750   -0.3190    0.0000 C   0  0
    4.3883   -0.7321    0.0000 C   0  0
    5.1080   -0.3185    0.0000 C   0  0
    5.1049    0.5131    0.0000 C   0  0
    4.3863    0.9221    0.0000 C   0  0
    4.3824    1.7475    0.0000 N   0  0
    5.0954    2.1635    0.0000 C   0  0
    5.0915    2.9890    0.0000 O   0  0
    5.8121    1.7542    0.0000 N   0  0
    6.5251    2.1702    0.0000 C   0  0
    7.2389    1.7598    0.0000 C   0  0
    7.9513    2.1752    0.0000 C   0  0
    7.9479    3.0015    0.0000 C   0  0
    7.2261    3.4107    0.0000 C   0  0
    6.5167    2.9930    0.0000 C   0  0
    8.6679    1.7655    0.0000 C   0  0
    4.3869   -1.5540    0.0000 C   0  0
    5.0533   -2.7116    0.0000 S   0  0
    5.1405   -1.8908    0.0000 C   0  0
    5.8559   -1.4790    0.0000 C   0  0
    4.2456   -2.8822    0.0000 C   0  0
    3.8386   -2.1687    0.0000 C   0  0
    3.0191   -2.1654    0.0000 C   0  0
    2.6056   -2.8748    0.0000 N   0  0
    3.0176   -3.5890    0.0000 C   0  0
    3.8358   -3.5888    0.0000 N   0  0
    2.6094   -1.4489    0.0000 N   0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 13 17  1  0
 18 23  1  0
  8  9  2  0
  4  5  1  0
 22 19  1  0
 19 20  1  0
 20 18  2  0
  3 18  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
 27 22  2  0
  1  2  2  0
 24 28  1  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDC00161>
6.96

$$$$

  SciTegic01161211232D

 28 31  0  0  0  0            999 V2000
   -3.8353  -10.4921    0.0000 C   0  0
   -3.8365  -11.3202    0.0000 C   0  0
   -3.1232  -11.7333    0.0000 C   0  0
   -2.4034  -11.3197    0.0000 C   0  0
   -2.4066  -10.4882    0.0000 C   0  0
   -3.1252  -10.0791    0.0000 C   0  0
   -3.1291   -9.2537    0.0000 N   0  0
   -2.4161   -8.8376    0.0000 C   0  0
   -2.4200   -8.0122    0.0000 O   0  0
   -1.6994   -9.2471    0.0000 N   0  0
   -0.9864   -8.8309    0.0000 C   0  0
   -0.2726   -9.2413    0.0000 C   0  0
    0.4398   -8.8260    0.0000 C   0  0
    0.4364   -7.9997    0.0000 C   0  0
   -0.2854   -7.5905    0.0000 C   0  0
   -0.9948   -8.0083    0.0000 C   0  0
   -3.1245  -12.5553    0.0000 C   0  0
   -2.4581  -13.7128    0.0000 S   0  0
   -2.3710  -12.8920    0.0000 C   0  0
   -3.2659  -13.8834    0.0000 C   0  0
   -3.6729  -13.1699    0.0000 C   0  0
   -4.4923  -13.1666    0.0000 C   0  0
   -4.9058  -13.8760    0.0000 N   0  0
   -4.4939  -14.5903    0.0000 C   0  0
   -3.6757  -14.5900    0.0000 N   0  0
   -4.9021  -12.4501    0.0000 N   0  0
   -0.2701  -10.0668    0.0000 C   0  0
   -1.6556  -12.4802    0.0000 C   0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 12 27  1  0
  1  2  2  0
 19 28  1  0
M  END

><pIC50 value against TTDS00008>
6.59

><pIC50 value against TTDC00161>
5.89

$$$$

          11280715042D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    5.1542   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -8.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3500   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -9.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2667   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -8.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0542   -7.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8125   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -9.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8042   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -6.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8125   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292  -10.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  6  2  0     0  0
 10  8  3  0     0  0
 11  4  1  0     0  0
 12  9  1  0     0  0
 13  5  1  0     0  0
 14 18  1  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17  6  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 14  1  0     0  0
 22 13  1  0     0  0
 23 13  1  0     0  0
 24 21  1  0     0  0
 25 21  2  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 28  2  0     0  0
  3  5  1  0     0  0
  7 12  2  0     0  0
 18 19  2  0     0  0
 26 27  1  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.49485002168009

><pIC50 value against TTDC00161>
6.30102999566398

$$$$

  CDK    9/16/09,9:50

 27 30  0  0  0  0  0  0  0  0999 V2000
   -4.9253   -9.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4419   -9.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862  -10.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1920  -10.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -9.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550   -9.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -9.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867   -9.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   -9.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539   -9.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415   -8.2774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -7.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   -8.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -9.5169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738  -10.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709  -11.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535  -12.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407  -11.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497  -10.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676  -10.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422   -8.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616   -7.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -8.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -7.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484   -7.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747   -6.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800   -7.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  8  1  0  0  0  0 
 10 14  1  0  0  0  0 
  6  7  2  0  0  0  0 
  4 15  1  0  0  0  0 
  2  3  2  0  0  0  0 
 15 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.15490195998574

><pIC50 value against TTDC00161>
5.55284196865778

$$$$

          11280714572D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
    5.7125   -5.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9250   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9250   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -5.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5000   -4.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -6.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3375  -10.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5000   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -7.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5125   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5625   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.8417   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  2  2  0     0  0
  7  4  2  0     0  0
 14  8  1  6     0  0
  9 13  2  0     0  0
 10  5  1  0     0  0
 11  1  1  1     0  0
 12 25  1  0     0  0
 13  6  1  0     0  0
 14 21  1  0     0  0
 15 27  1  0     0  0
 16  8  1  0     0  0
 17  8  1  0     0  0
 18 11  1  0     0  0
 19 11  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
 22 10  2  0     0  0
 23 10  1  0     0  0
 24 16  1  0     0  0
 25 17  1  0     0  0
 26  7  1  0     0  0
 27 30  1  0     0  0
 28 15  1  0     0  0
 29 22  1  0     0  0
 30 23  2  0     0  0
 31 12  1  0     0  0
 32 28  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
 35 32  2  0     0  0
 36 34  2  0     0  0
  5  4  1  0     0  0
 20 14  1  0     0  0
  9  7  1  0     0  0
 29 27  2  0     0  0
 24 12  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.41907502432438

><pIC50 value against TTDC00161>
6.21752737583371

$$$$

  Mrv0541 04051115152D          

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   -1.9444   -3.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1194   -3.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -3.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1819   -1.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
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 36 31  2  0  0  0  0
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 32 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.16115090926274

><pIC50 value against TTDC00161>
7.56863623584101

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
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   -1.1818  -19.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669  -19.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687  -17.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466  -18.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474  -19.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627  -19.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777  -19.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730  -18.3602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571  -17.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966  -19.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107  -19.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527  -17.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650  -16.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770  -17.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888  -16.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849  -15.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4664  -20.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475  -20.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9033  -20.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1567  -14.4529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952  -17.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954  -17.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  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 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 26 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.21467016498923

><pIC50 value against TTDC00161>
6.29242982390206

$$$$

  SciTegic01061111512D

 32 35  0  0  0  0            999 V2000
    7.5015  -15.6275    0.0000 N   0  0
    8.2185  -15.2139    0.0000 C   0  0
    8.2156  -14.3827    0.0000 N   0  0
    7.4997  -13.9732    0.0000 C   0  0
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    6.7861  -15.2143    0.0000 C   0  0
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    8.9252  -13.1457    0.0000 C   0  0
    9.6384  -12.7315    0.0000 C   0  0
    9.6364  -11.9049    0.0000 C   0  0
    8.9151  -11.4944    0.0000 C   0  0
    8.2048  -11.9110    0.0000 C   0  0
   10.3497  -11.4890    0.0000 N   0  0
   11.0665  -11.8987    0.0000 C   0  0
   11.0700  -12.7244    0.0000 O   0  0
   11.7797  -11.4829    0.0000 N   0  0
   12.4966  -11.8926    0.0000 C   0  0
   12.4982  -12.7153    0.0000 C   0  0
   13.2141  -13.1250    0.0000 C   0  0
   13.9283  -12.7090    0.0000 C   0  0
   13.9221  -11.8791    0.0000 C   0  0
   13.2055  -11.4732    0.0000 C   0  0
   13.2172  -13.9506    0.0000 C   0  0
   13.2230  -14.7041    0.0000 F   0  0
   12.5535  -14.5006    0.0000 F   0  0
   13.8911  -14.4955    0.0000 F   0  0
    8.9097  -10.6687    0.0000 F   0  0
 15 16  1  0
  3  4  2  0
 16 17  2  0
 17 12  1  0
  4  7  1  0
 15 18  1  0
  7  8  1  0
 18 19  1  0
  8  9  1  0
 19 20  2  0
  9 10  2  0
 19 21  1  0
 10  6  1  0
 21 22  1  0
  1  2  2  0
 22 23  2  0
  8 11  1  0
 23 24  1  0
  4  5  1  0
 24 25  2  0
  5 12  1  0
 25 26  1  0
  6  7  2  0
 26 27  2  0
 27 22  1  0
 12 13  2  0
 24 28  1  0
  6  1  1  0
 13 14  1  0
  2  3  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 14 15  2  0
 16 32  1  0
M  END

><pIC50 value against TTDS00008>
10.6197887582884

><pIC50 value against TTDC00161>
7.69897000433602

$$$$

          05270816392D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
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    9.1786   -2.5585    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6704   -1.5808    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4330   -1.7737    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2416   -1.6053    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4961   -0.8214    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9434   -0.2078    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.8823   -1.1670    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1967    0.5772    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0033    0.7504    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2567    1.5355    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5565    0.1385    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0632    1.7086    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6169    1.0910    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4228    1.2637    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6768    2.0495    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1187    2.6628    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3149    2.4870    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3617    0.3065    0.0000 F   0  0  0  0  0  0           0  0  0
   11.7607    3.0980    0.0000 C   0  0  3  0  0  0           0  0  0
   11.1733    3.6847    0.0000 F   0  0  0  0  0  0           0  0  0
   12.3579    3.6671    0.0000 F   0  0  0  0  0  0           0  0  0
   11.1673    2.5250    0.0000 F   0  0  0  0  0  0           0  0  0
   10.4902   -3.2265    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9015   -3.9428    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7257   -3.9426    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1384   -3.2273    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7211   -2.5108    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8982   -2.5145    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9633   -3.2256    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3773   -3.9391    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 18 20  2  0     0  0
  4  1  1  0     0  0
 19 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  9 11  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  2  3  1  0     0  0
 22 27  1  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  1  0     0  0
  1  2  2  0     0  0
 28 31  1  0     0  0
 14 15  1  0     0  0
  8 32  1  0     0  0
  5  4  2  0     0  0
 32 33  2  0     0  0
 15 16  2  0     0  0
 33 34  1  0     0  0
 16 11  1  0     0  0
 34 35  2  0     0  0
  6  7  1  0     0  0
 35 36  1  0     0  0
 14 17  1  0     0  0
 36 37  2  0     0  0
 37 32  1  0     0  0
  7  8  1  0     0  0
 35 38  1  0     0  0
 17 18  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDC00161>
8.69897000433602

$$$$

  SciTegic01161211242D

 35 39  0  0  0  0            999 V2000
   -0.3572   -0.4125    0.0000 C   0  0
   -0.3572    0.4125    0.0000 N   0  0
    0.3572    0.8250    0.0000 C   0  0
    1.0717    0.4125    0.0000 C   0  0
    1.0717   -0.4125    0.0000 C   0  0
    1.7862   -0.8250    0.0000 C   0  0
    1.7862   -1.6500    0.0000 C   0  0
    1.0717   -2.0625    0.0000 C   0  0
    0.3572   -1.6500    0.0000 C   0  0
    0.3572   -0.8250    0.0000 C   0  0
   -1.0717   -0.8250    0.0000 N   0  0
    2.5006   -0.4125    0.0000 N   0  0
   -1.7862   -0.4125    0.0000 C   0  0
   -2.5006   -0.8250    0.0000 C   0  0
   -3.2151   -0.4125    0.0000 C   0  0
   -3.2151    0.4125    0.0000 C   0  0
   -2.5006    0.8250    0.0000 C   0  0
   -1.7862    0.4125    0.0000 C   0  0
   -3.9296   -0.8250    0.0000 C   0  0
   -4.3421   -0.1105    0.0000 F   0  0
   -3.5171   -1.5395    0.0000 F   0  0
   -4.6441   -1.2375    0.0000 F   0  0
    3.2151   -0.8250    0.0000 C   0  0
    3.9296   -0.4125    0.0000 C   0  0
    4.6441   -0.8250    0.0000 C   0  0
    4.6441   -1.6500    0.0000 C   0  0
    3.9296   -2.0625    0.0000 C   0  0
    3.2151   -1.6500    0.0000 N   0  0
    4.6441    1.6500    0.0000 C   0  0
    4.6441    0.8250    0.0000 N   0  0
    3.9296    0.4125    0.0000 C   0  0
    3.2151    0.8250    0.0000 C   0  0
    3.2151    1.6500    0.0000 C   0  0
    3.9296    2.0625    0.0000 N   0  0
    2.5006   -2.0625    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
  1 11  1  0
  6 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 15 19  1  0
 11 13  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 34  2  0
 24 31  1  0
 12 23  1  0
  7 35  1  0
M  END

><pIC50 value against TTDS00008>
6.11918640771921

><pIC50 value against TTDC00161>
7.32790214206428

$$$$

  SciTegic01161211222D

 32 35  0  0  0  0            999 V2000
   -4.4888  -25.6675    0.0000 C   0  0
   -4.4901  -26.4952    0.0000 C   0  0
   -3.7771  -26.9080    0.0000 C   0  0
   -3.0578  -26.4946    0.0000 C   0  0
   -3.0609  -25.6635    0.0000 C   0  0
   -3.7791  -25.2546    0.0000 C   0  0
   -3.7830  -24.4296    0.0000 N   0  0
   -3.0704  -24.0138    0.0000 C   0  0
   -3.0743  -23.1888    0.0000 O   0  0
   -2.3539  -24.4230    0.0000 N   0  0
   -1.6414  -24.0071    0.0000 C   0  0
   -0.9278  -24.4173    0.0000 C   0  0
   -0.2158  -24.0021    0.0000 C   0  0
   -0.2193  -23.1762    0.0000 C   0  0
   -0.9406  -22.7672    0.0000 C   0  0
   -1.6498  -23.1848    0.0000 C   0  0
   -3.7785  -27.7296    0.0000 C   0  0
   -3.1124  -28.8865    0.0000 S   0  0
   -3.0252  -28.0662    0.0000 C   0  0
   -3.9196  -29.0570    0.0000 C   0  0
   -4.3264  -28.3438    0.0000 C   0  0
   -5.1456  -28.3405    0.0000 C   0  0
   -5.5588  -29.0497    0.0000 N   0  0
   -5.1471  -29.7635    0.0000 C   0  0
   -4.3293  -29.7633    0.0000 N   0  0
   -5.5551  -27.6245    0.0000 N   0  0
   -2.3101  -27.6546    0.0000 C   0  0
    0.5004  -24.4117    0.0000 C   0  0
    0.5038  -25.2367    0.0000 O   0  0
    1.2131  -23.9962    0.0000 O   0  0
    1.2200  -25.6462    0.0000 C   0  0
    1.2236  -26.4713    0.0000 C   0  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 19 27  1  0
  1  2  2  0
 13 28  1  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 28 30  2  0
 14 15  1  0
 29 31  1  0
  3  4  2  0
 31 32  1  0
M  END

><pIC50 value against TTDS00008>
6.53760200210104

><pIC50 value against TTDC00161>
6.29242982390206

$$$$

          11290711592D 1   1.00000     0.00000     0

 36 42  0     0  0            999 V2000
   -1.4437    0.6069    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4448   -0.2185    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7318   -0.6303    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7336    1.0185    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0200    0.6105    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0198   -0.2185    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7688   -0.4744    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7684    0.8668    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2528    0.1951    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4133    1.0351    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0735    0.2788    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5559   -0.3899    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3767   -0.3101    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1035    1.6191    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9247    1.7038    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0979    2.5109    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3838    2.9252    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7694    2.3740    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1564    1.0181    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8505    2.8441    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0241   -1.2568    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8293   -1.4268    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3791   -0.8145    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8690    0.6065    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8688   -0.2165    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5818    1.0179    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6681    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4740    2.0046    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8847    1.2902    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3313    0.6798    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7311    1.7927    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2355    1.1227    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7209    0.4444    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5157    0.6980    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5189    1.5321    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1868    2.0128    0.0000 C   0  0  0  0  0  0           0  0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  2  0     0  0
  5  6  1  0     0  0
 24 26  1  0     0  0
 27 28  1  0     0  0
 10 32  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
 32 33  1  0     0  0
 33 13  1  0     0  0
  2  3  1  0     0  0
 14 15  2  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
 33 34  2  0     0  0
 34 35  1  0     0  0
 35 31  1  0     0  0
  7  9  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDC00161>
7.53760200210104

$$$$

          11290713132D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    4.0496   -1.0206    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0484   -1.8480    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7633   -2.2610    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4798   -1.8475    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4769   -1.0170    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7615   -0.6078    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3349   -0.6082    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3320   -2.2593    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6154   -2.6680    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8986   -3.0767    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1893   -2.6565    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1857   -4.3067    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8990   -3.8963    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1949   -2.2590    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1962   -3.0840    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9088   -1.8453    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6240   -2.2568    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6206   -3.0802    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3350   -3.4916    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0499   -3.0778    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0459   -2.2485    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3310   -1.8409    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3359   -4.3166    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3305   -5.1376    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1610   -4.3188    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5108   -4.3184    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4683   -3.8906    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4731   -3.0658    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3096   -2.8064    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7983   -3.4707    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3175   -4.1407    0.0000 N   0  0  0  0  0  0           0  0  0
  1  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  2  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  8  9  3  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  2  0     0  0
 19 23  1  0     0  0
 11 28  1  0     0  0
 23 24  1  0     0  0
  5  6  2  0     0  0
 23 25  1  0     0  0
 27 12  1  0     0  0
 23 26  1  0     0  0
 27 28  2  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
 13 10  1  0     0  0
  1  2  2  0     0  0
  4 14  1  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 31 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00161>
8.69897000433602

$$$$

          11290713132D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -3.1181  -25.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1193  -26.2898    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4044  -26.7027    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6880  -26.2894    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6909  -25.4588    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4062  -25.0497    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4087  -24.2247    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6955  -23.8101    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9783  -24.2249    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2655  -23.8110    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2676  -22.9851    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9883  -22.5749    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6981  -22.9912    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8327  -25.0501    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8294  -24.2242    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5432  -23.8119    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2585  -24.2247    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.2557  -25.0539    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5413  -25.4624    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4500  -24.2217    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4520  -25.0467    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1634  -23.8074    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8789  -24.2181    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8784  -25.0427    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5931  -25.4534    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3075  -25.0390    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3028  -24.2098    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5876  -23.8029    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4146  -22.5823    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5948  -26.2784    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5875  -27.1000    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4198  -26.2812    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7698  -26.2789    0.0000 F   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  5  1  0     0  0
 10 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
 13  8  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 13 29  1  0     0  0
  1 14  1  0     0  0
 25 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 30 32  1  0     0  0
  3  4  2  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.22914798835786

><pIC50 value against TTDC00161>
6.8153085691824

$$$$

          02060813462D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    7.2584  -18.7274    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2571  -19.5550    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6894  -19.5545    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6862  -18.7234    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9682  -18.3146    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4043  -19.9664    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1183  -19.5532    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8332  -19.9650    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1177  -18.7282    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5473  -19.5519    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2577  -19.9664    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9713  -19.5539    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9709  -18.7280    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2511  -18.3164    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5404  -18.7312    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6845  -18.3140    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3999  -18.7248    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3997  -19.5491    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1143  -19.9600    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1092  -18.3094    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8243  -18.7165    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8267  -19.5431    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6136  -19.7963    0.0000 N   0  0  0  0  0  0           0  0  0
   17.0976  -19.1261    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6097  -18.4589    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9226  -19.1238    0.0000 N   0  0  0  0  0  0           0  0  0
   18.3372  -19.8370    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1622  -19.8346    0.0000 O   0  0  0  0  0  0           0  0  0
   17.9268  -20.5527    0.0000 O   0  0  0  0  0  0           0  0  0
   18.3413  -21.2659    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9642  -17.4896    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9566  -16.6603    0.0000 F   0  0  0  0  0  0           0  0  0
    8.7892  -17.4839    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1393  -17.4996    0.0000 F   0  0  0  0  0  0           0  0  0
   13.6826  -17.4890    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9701  -19.9679    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9701  -20.7929    0.0000 F   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  3  4  1  0     0  0
 18 19  1  0     0  0
 19 22  2  0     0  0
  7  9  2  0     0  0
 21 20  2  0     0  0
 20 17  1  0     0  0
 21 22  1  0     0  0
  2 36  1  0     0  0
  8 10  1  0     0  0
  4  5  2  0     0  0
 10 11  2  0     0  0
  5  1  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  1  2  2  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
  3  6  1  0     0  0
 27 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 36  3  2  0     0  0
  5 31  1  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 31 33  1  0     0  0
  6  7  1  0     0  0
 31 34  1  0     0  0
 13 16  1  0     0  0
 16 35  2  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.58502665202918

><pIC50 value against TTDC00161>
7.95860731484177

$$$$

  CDK    6/4/10,11:42

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.0462   -6.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0449   -7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7579   -7.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559   -5.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4740   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744   -7.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2612   -7.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7450   -6.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2596   -6.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7249   -5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5497   -5.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7821   -4.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043   -4.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4517   -4.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0497   -6.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6219   -6.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0215   -7.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8474   -7.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2720   -6.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8698   -6.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0969   -6.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4999   -7.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2485   -8.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8295   -8.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5964   -8.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7715   -8.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5605   -4.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6601   -4.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335   -5.9265    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.64781748188864

><pIC50 value against TTDC00161>
5.62580174207092

$$$$

  CDK    9/16/09,10:1

 32 35  0  0  0  0  0  0  0  0999 V2000
   -4.2139   -0.6541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   -1.8944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838   -1.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -0.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021   -0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299   -1.8934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440   -1.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687   -1.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -2.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -3.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472   -1.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -0.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661    0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644    0.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833    0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    1.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    0.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    1.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009   -0.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486    0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315    1.0337    0.0000 C   0  0  0  0  0  0  0  0  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 
 17 18  1  0  0  0  0 
  4  9  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 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 19 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 24 26  2  0  0  0  0 
 12 13  1  0  0  0  0 
 25 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  2  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  1  0  0  0  0 
 14  9  1  0  0  0  0 
 29 30  2  0  0  0  0 
  2  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.11918640771921

><pIC50 value against TTDC00161>
6.33724216831843

$$$$

  SciTegic01161211273D

 25 29  0  0  0  0            999 V2000
    8.4683  -18.6057    0.0000 C   0  0
    8.4671  -19.4349    0.0000 C   0  0
    9.1835  -19.8488    0.0000 C   0  0
    9.9017  -19.4345    0.0000 C   0  0
    9.8988  -18.6020    0.0000 C   0  0
    9.1817  -18.1919    0.0000 C   0  0
   10.6133  -18.1858    0.0000 C   0  0
   11.3738  -18.5187    0.0000 N   0  0
   10.7005  -17.3625    0.0000 S   0  0
   11.5087  -17.1874    0.0000 C   0  0
   11.9224  -17.9008    0.0000 C   0  0
   12.7425  -17.8992    0.0000 C   0  0
   13.1550  -17.1858    0.0000 C   0  0
   12.7413  -16.4725    0.0000 C   0  0
   11.9150  -16.4725    0.0000 C   0  0
    7.7506  -19.8479    0.0000 N   0  0
    7.0348  -19.4338    0.0000 C   0  0
    7.0358  -18.6070    0.0000 N   0  0
    6.3209  -18.1930    0.0000 C   0  0
    5.6035  -18.6060    0.0000 N   0  0
    6.3210  -19.8474    0.0000 C   0  0
    5.6060  -19.4380    0.0000 C   0  0
    4.9957  -19.9915    0.0000 N   0  0
    5.3335  -20.7431    0.0000 C   0  0
    6.1526  -20.6539    0.0000 C   0  0
  6  1  1  0
  1  2  2  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
 21 22  2  0
  9  7  1  0
 10 11  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
M  END

><pIC50 value against TTDS00008>
5.92081875395237

><pIC50 value against TTDC00161>
5.72124639904717

$$$$

          11290713132D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    3.2610   -1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2599   -2.3481    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9747   -2.7610    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6911   -2.3477    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6883   -1.5171    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9729   -1.1080    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5465   -1.1084    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5451   -2.7601    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8178   -3.1578    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0938   -3.5534    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3924   -3.1204    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3310   -3.5153    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3509   -4.3409    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3587   -4.7701    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0792   -4.3727    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4063   -2.7590    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4075   -3.5840    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1201   -2.3454    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8352   -2.7568    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8318   -3.5802    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5461   -3.9915    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2609   -3.5778    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2569   -2.7486    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5421   -2.3410    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5470   -4.8165    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5416   -5.6375    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3720   -4.8188    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7220   -4.8183    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.0744   -4.7374    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0926   -5.5622    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7795   -4.3092    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7612   -3.4844    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  4 16  1  0     0  0
  2  8  1  0     0  0
 16 17  2  0     0  0
 16 18  1  0     0  0
  8  9  3  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  1  0     0  0
 21 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  1  0     0  0
  1  2  2  0     0  0
 25 28  1  0     0  0
 13 14  1  0     0  0
 13 29  1  0     0  0
  1  7  1  0     0  0
 29 30  2  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.77211329538633

><pIC50 value against TTDC00161>
6.20551195334083

$$$$

          08180812482D 1   1.00000     0.00000     0

 32 37  0     0  0            999 V2000
   19.7836  -14.8951    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7824  -15.7235    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4983  -16.1370    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4965  -14.4818    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2127  -14.8914    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2177  -15.7190    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0062  -15.9702    0.0000 N   0  0  3  0  0  0           0  0  0
   21.9983  -14.6312    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4844  -15.2962    0.0000 C   0  0  0  0  0  0           0  0  0
   23.6332  -14.4535    0.0000 C   0  0  0  0  0  0           0  0  0
   23.2977  -15.2066    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7795  -15.8701    0.0000 C   0  0  0  0  0  0           0  0  0
   24.5991  -15.7864    0.0000 C   0  0  0  0  0  0           0  0  0
   24.4505  -14.3638    0.0000 C   0  0  0  0  0  0           0  0  0
   24.9307  -15.0347    0.0000 C   0  0  0  0  0  0           0  0  0
   25.7172  -14.7855    0.0000 N   0  0  0  0  0  0           0  0  0
   25.7231  -13.9604    0.0000 N   0  0  3  0  0  0           0  0  0
   24.9403  -13.6999    0.0000 C   0  0  0  0  0  0           0  0  0
   26.3949  -13.4796    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3270  -13.8808    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1395  -13.7899    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3041  -12.9890    0.0000 C   0  0  0  0  0  0           0  0  0
   22.5933  -12.5850    0.0000 N   0  0  0  0  0  0           0  0  0
   21.9895  -13.1362    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0565  -12.6480    0.0000 O   0  0  0  0  0  0           0  0  0
   19.0681  -14.4822    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0679  -13.6560    0.0000 O   0  0  0  0  0  0           0  0  0
   18.3552  -14.8954    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4136  -16.6808    0.0000 C   0  0  0  0  0  0           0  0  0
   21.9983  -17.3950    0.0000 C   0  0  3  0  0  0           0  0  0
   21.1722  -17.3925    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4092  -18.1118    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  5  4  2  0     0  0
 17 19  1  0     0  0
 20 21  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 21  1  0     0  0
 20  8  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  4  1  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 10 14  1  0     0  0
  7 29  1  0     0  0
 11 12  1  0     0  0
 29 30  1  0     0  0
 12 13  1  0     0  0
 30 31  1  0     0  0
 13 15  1  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.67778070526608

><pIC50 value against TTDC00161>
7.08092190762393

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    9.1702  -16.4093    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4554  -16.8214    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4567  -17.6456    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1725  -18.0575    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8885  -17.6391    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8837  -16.8163    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7429  -18.0592    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0278  -17.6478    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7441  -18.8842    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1684  -15.5843    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8819  -15.1701    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4530  -15.1734    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4511  -14.3484    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8819  -10.6416    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8807  -11.4690    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5956  -11.8819    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3120  -11.4685    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3091  -10.6380    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5938  -10.2289    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5973  -12.7047    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8810  -13.1164    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8805  -13.9406    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5954  -14.3541    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3123  -13.9374    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3094  -13.1145    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0228  -12.7002    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7383  -13.1109    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7368  -13.9344    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1659  -13.9307    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1611  -13.1015    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4459  -12.6946    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4399  -11.8696    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1673  -10.2293    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1671   -9.4043    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  5  1  0     0  0
  1 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  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 16 20  1  0     0  0
  6  1  1  0     0  0
 25 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  2  0     0  0
 28 13  1  0     0  0
  3  7  1  0     0  0
 13 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  3  4  2  0     0  0
 30 31  2  0     0  0
 31 27  1  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
  7  8  1  0     0  0
 14 33  1  0     0  0
 16 17  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.93181413825384

><pIC50 value against TTDC00161>
9

$$$$

          11290713132D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
   -4.1431  -19.2333    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1443  -20.0607    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4294  -20.4735    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7130  -20.0602    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7159  -19.2297    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4312  -18.8205    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9979  -20.4716    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0015  -21.2969    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2872  -21.7082    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5724  -21.2945    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5764  -20.4653    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2912  -20.0577    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2960  -19.2327    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5839  -18.8161    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1297  -19.2251    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8412  -18.8091    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8369  -17.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1150  -17.5751    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5936  -17.9934    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5579  -19.2178    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5623  -20.0428    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2702  -18.8015    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9868  -19.2102    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9891  -20.0344    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7049  -20.4430    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4182  -20.0267    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4111  -19.1974    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6947  -18.7926    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7089  -21.2680    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7042  -22.0917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5339  -21.2684    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8839  -21.2690    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6870  -17.9676    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4007  -17.5537    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3950  -16.7323    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9701  -17.5681    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8591  -20.4726    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.8597  -21.2976    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5484  -17.5657    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1066  -16.3149    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8239  -16.7224    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5355  -16.3050    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8296  -17.5474    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
 12  7  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 25 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  4  7  1  0     0  0
 29 31  1  0     0  0
 14 15  2  0     0  0
 29 32  1  0     0  0
  3  4  2  0     0  0
 28 33  1  0     0  0
 33 34  1  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 33 36  1  0     0  0
 34 35  1  0     0  0
  2 37  1  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
  8  9  1  0     0  0
 17 39  1  0     0  0
 18 19  2  0     0  0
 35 40  1  0     0  0
 19 14  1  0     0  0
 40 41  1  0     0  0
  4  5  1  0     0  0
 41 42  1  0     0  0
 16 20  1  0     0  0
 41 43  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.33724216831843

><pIC50 value against TTDC00161>
8.39794000867204

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -2.1008   -9.6205    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1020  -10.4481    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3891  -10.8609    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6697  -10.4476    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6729   -9.6165    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3911   -9.2076    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3949   -8.3826    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3904  -11.6860    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6766  -12.0997    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6780  -12.9247    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3924  -13.3320    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3940  -14.1562    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6797  -14.5707    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0378  -14.1550    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0360  -13.3321    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1095  -14.5672    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.8279  -14.9739    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.7007  -15.2839    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.5176  -13.8502    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.8156   -9.2085    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8148   -8.3788    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2405   -9.2094    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5260   -9.6175    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2438   -8.3802    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5297   -7.9710    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5280   -7.1497    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2397   -6.7368    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.9546   -7.1509    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9528   -7.9708    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.6698   -6.7398    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0385  -11.6884    0.0000 O   0  0  0  0  0  0           0  0  0
 15 10  1  0     0  0
  3  4  2  0     0  0
 12 16  1  0     0  0
  3  8  1  0     0  0
 16 17  1  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
  1 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 25  1  0     0  0
  2  3  1  0     0  0
 24 22  1  0     0  0
 10 11  2  0     0  0
 22 23  2  0     0  0
 23 20  1  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  2  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 29 24  2  0     0  0
  6  7  1  0     0  0
 28 30  1  0     0  0
 14 15  2  0     0  0
  9 31  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDC00161>
7.67778070526608

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
    2.0140  -23.0461    0.0000 C   0  0
    2.0127  -23.8732    0.0000 C   0  0
    2.7253  -24.2859    0.0000 C   0  0
    3.4442  -23.8727    0.0000 C   0  0
    3.4411  -23.0420    0.0000 C   0  0
    2.7233  -22.6335    0.0000 C   0  0
    2.7243  -25.1056    0.0000 C   0  0
    2.7201  -26.7540    0.0000 C   0  0
    3.4373  -26.3386    0.0000 C   0  0
    3.4354  -25.5161    0.0000 C   0  0
    2.7195  -21.8089    0.0000 N   0  0
    3.4315  -21.3934    0.0000 C   0  0
    3.4277  -20.5688    0.0000 O   0  0
    4.1476  -21.8022    0.0000 N   0  0
    4.8598  -21.3867    0.0000 C   0  0
    5.5765  -21.7987    0.0000 C   0  0
    6.2881  -21.3838    0.0000 C   0  0
    6.2847  -20.5584    0.0000 C   0  0
    5.5637  -20.1496    0.0000 C   0  0
    4.8549  -20.5668    0.0000 C   0  0
    2.0062  -26.3398    0.0000 C   0  0
    2.0117  -25.5129    0.0000 C   0  0
    1.2269  -25.2521    0.0000 C   0  0
    0.7365  -25.9179    0.0000 N   0  0
    1.2180  -26.5900    0.0000 N   0  0
    0.9775  -24.4663    0.0000 N   0  0
    5.5790  -22.6233    0.0000 F   0  0
    5.5569  -19.3251    0.0000 C   0  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 16 27  1  0
  6  1  1  0
 19 28  1  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00161>
6.76955107862173

$$$$

          11290713132D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    2.6528   -4.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6516   -5.1982    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3664   -5.6111    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0829   -5.1977    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0800   -4.3672    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3646   -3.9581    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9368   -5.6101    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2060   -6.0013    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4784   -6.3903    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2192   -5.9510    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9461   -6.3394    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9734   -7.1649    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2676   -7.6004    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4565   -7.2095    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7003   -7.5549    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7980   -5.6091    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7993   -6.4341    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5118   -5.1955    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2269   -5.6069    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2235   -6.4303    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9378   -6.8416    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6526   -6.4279    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6487   -5.5986    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9338   -5.1911    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9387   -7.6666    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9334   -8.4875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7637   -7.6688    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1137   -7.6684    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9283   -4.3661    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7929   -3.9520    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5872   -3.8757    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3270   -3.0928    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5019   -3.0983    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2524   -3.8847    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8074   -2.4221    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6284   -2.5028    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -1.6707    0.0000 C   0  0  0  0  0  0           0  0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 21 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  1  2  2  0     0  0
 25 28  1  0     0  0
 13 14  2  0     0  0
 24 29  1  0     0  0
 14  9  1  0     0  0
  5 30  1  0     0  0
 29 31  1  0     0  0
  2  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
  4 16  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 29  1  0     0  0
  7  8  3  0     0  0
 32 35  1  6     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.52287874528034

><pIC50 value against TTDC00161>
6.85387196432176

$$$$

          02060813462D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
   -5.5703  -11.0595    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5716  -11.8871    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8586  -12.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1393  -11.8865    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1425  -11.0555    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8605  -10.6467    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4244  -12.2984    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7104  -11.8852    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9955  -12.2971    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7110  -11.0602    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2814  -11.8839    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5710  -12.2985    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1426  -11.8860    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1422  -11.0601    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5776  -10.6484    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2883  -11.0632    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8558  -10.6460    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5712  -11.0569    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5710  -11.8812    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2856  -12.2920    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2805  -10.6416    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9956  -11.0486    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9980  -11.8752    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7849  -12.1283    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2689  -11.4582    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7810  -10.7910    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0939  -11.4558    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5084  -12.1690    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3334  -12.1666    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0980  -12.8848    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5126  -13.5980    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8645   -9.8217    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.8721   -8.9925    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.0395   -9.8160    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.6894   -9.8318    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.8600  -13.1250    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0337  -10.0057    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 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  2  0     0  0
  4  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
  6 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 32 34  1  0     0  0
  7  8  1  0     0  0
 32 35  1  0     0  0
 14 17  1  0     0  0
  3 36  1  0     0  0
 26 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.56863623584101

><pIC50 value against TTDC00161>
7.38721614328026

$$$$

  CDK    6/4/10,11:41

 31 35  0  0  0  0  0  0  0  0999 V2000
    4.4655   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -2.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774   -0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -2.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6089   -2.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3241   -2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193   -1.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6033   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495   -2.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509   -0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507   -0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989    0.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3113    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7352    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7313    1.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0095    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4415    1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1974    1.3324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5224    2.4840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3282    2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7448    1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5694    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9784    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5566    3.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7335    3.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816    1.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 21 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.46852108295775

><pIC50 value against TTDC00161>
6.07572071393812

$$$$

          08180812482D 1   1.00000     0.00000     0

 34 40  0     0  0            999 V2000
    7.2752  -20.5517    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2740  -21.3811    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9907  -21.7950    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9889  -20.1379    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7060  -20.5480    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7109  -21.3766    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5004  -21.6280    0.0000 N   0  0  3  0  0  0           0  0  0
    9.4925  -20.2874    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9791  -20.9532    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1293  -20.1096    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7933  -20.8636    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2758  -21.5278    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0963  -21.4440    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9476  -20.0198    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4283  -20.6914    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2157  -20.4419    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2217  -19.6158    0.0000 N   0  0  3  0  0  0           0  0  0
   12.4379  -19.3551    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8942  -19.1345    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8215  -19.5362    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6349  -19.4452    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7998  -18.6434    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0882  -18.2389    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4837  -18.7908    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5531  -18.3019    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5588  -20.1383    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5586  -19.3112    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8451  -20.5520    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0878  -20.2167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5444  -20.8308    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9506  -21.5446    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7572  -21.3716    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9082  -22.3395    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4925  -23.0545    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  5  4  2  0     0  0
 17 19  1  0     0  0
 20 21  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 21  1  0     0  0
 20  8  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  4  1  1  0     0  0
 22 25  2  0     0  0
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 26 27  2  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 28 29  1  0     0  0
 10 14  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 28  2  0     0  0
 14 15  1  0     0  0
  7 33  1  0     0  0
  3  6  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00161>
7.36653154442041

$$$$

  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
   17.3218  -16.5521    0.0000 Cl  0  0
   15.1818  -17.7894    0.0000 C   0  0
    7.3279  -13.2433    0.0000 C   0  0
   17.3117  -13.2521    0.0000 O   0  0
   18.0243  -12.8363    0.0000 C   0  0
   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 TTDS00008>
6.74472749489669

><pIC50 value against TTDC00161>
5.68803433963163

$$$$

          11290713132D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   -0.9723  -21.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9734  -22.1357    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2586  -22.5485    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4578  -22.1352    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4550  -21.3047    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2604  -20.8955    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1730  -22.5466    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1742  -23.3716    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8868  -22.1329    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6019  -22.5443    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5985  -23.3678    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3128  -23.7791    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0276  -23.3654    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0236  -22.5361    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3088  -22.1285    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3137  -24.6041    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3083  -25.4250    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1387  -24.6063    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4887  -24.6059    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.6868  -20.8960    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6882  -22.5476    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6889  -23.3726    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4038  -23.7830    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4048  -24.6072    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6901  -25.0211    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9729  -24.6047    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9754  -23.7819    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1169  -23.3716    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1140  -22.5455    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8268  -22.1318    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5431  -22.5430    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5420  -23.3723    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8285  -23.7823    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.2557  -23.7860    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.2544  -24.6110    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 16 18  1  0     0  0
  7  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
  1 20  1  0     0  0
  9 10  1  0     0  0
  2 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 23 28  1  0     0  0
 12 16  1  0     0  0
 32 34  1  0     0  0
  7  8  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDC00161>
9

$$$$

          11280715042D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    3.7167   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -4.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9917   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -5.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5667   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8875   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  3  1  0     0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  8  2  0     0  0
 13 12  1  0     0  0
 14 13  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17  8  1  0     0  0
 18 17  2  0     0  0
 19 18  1  0     0  0
 20 11  1  0     0  0
 21 11  1  0     0  0
 22 16  2  0     0  0
 23 16  1  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
 26 23  2  0     0  0
 27 22  1  0     0  0
 28 26  1  0     0  0
  3  5  2  0     0  0
  9  7  1  0     0  0
 24 25  1  0     0  0
 19 13  2  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.14874165128093

><pIC50 value against TTDC00161>
5.46852108295775

$$$$

          08180812492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.3625   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3612   -1.5150    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0742   -1.9279    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0722   -0.2747    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7904   -0.6834    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7914   -1.5108    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5074   -1.9218    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2227   -1.5065    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2176   -0.6760    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5011   -0.2688    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6478   -0.2755    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6462   -1.9265    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9323   -1.5130    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9337   -0.6887    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4965    0.5562    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2086    0.9727    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9209    0.5607    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9064    2.2105    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1978    1.7924    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6283    1.8023    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6311    0.9762    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3440    0.5679    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0586    0.9812    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0557    1.8072    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3383    2.2201    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3343    3.0451    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6179    3.4540    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0468    3.4610    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7632    3.0519    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7636    2.2222    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792    1.8132    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1926    2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1860    3.0584    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4698    3.4636    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4647    4.2886    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  2  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 10 15  1  0     0  0
 31 32  2  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
  7  8  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00161>
5.79588001734407

$$$$

          11280715042D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    5.4292   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -8.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8292   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -9.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -8.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375   -9.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2542   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -6.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5375   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542  -10.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  4  1  0     0  0
 10  6  2  0     0  0
 11 12  1  0     0  0
 12 18  1  0     0  0
 13  3  1  0     0  0
 14 11  2  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  7  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 14  1  0     0  0
 22 11  1  0     0  0
 23 14  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 21  1  0     0  0
 27 22  2  0     0  0
 28 27  1  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
  4  5  2  0     0  0
  7  8  2  0     0  0
 29 30  1  0     0  0
 18 19  2  0     0  0
 28 23  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.30102999566398

><pIC50 value against TTDC00161>
6.22184874961636

$$$$

  SciTegic01161211252D

 31 37  0  0  0  0            999 V2000
    0.5926  -17.1590    0.0000 C   0  0
    0.1710  -17.8632    0.0000 C   0  0
    0.5659  -18.5828    0.0000 C   0  0
    1.3908  -18.5982    0.0000 C   0  0
   -1.0610  -17.1512    0.0000 C   0  0
   -0.6536  -17.8711    0.0000 C   0  0
   -5.4167  -16.1792    0.0000 C   0  0
   -5.4167  -17.0042    0.0000 C   0  0
   -4.7046  -17.4125    0.0000 O   0  0
   -3.9926  -17.0042    0.0000 C   0  0
   -3.9926  -16.1792    0.0000 C   0  0
   -4.7046  -15.7625    0.0000 C   0  0
   -3.2788  -17.4177    0.0000 C   0  0
   -3.2831  -18.2427    0.0000 C   0  0
   -2.5701  -18.6562    0.0000 C   0  0
   -2.5691  -17.0057    0.0000 C   0  0
   -1.8555  -17.4154    0.0000 C   0  0
   -1.8507  -18.2491    0.0000 C   0  0
   -1.0555  -18.5009    0.0000 N   0  0
    1.9724  -16.5670    0.0000 C   0  0
    1.4138  -17.1750    0.0000 C   0  0
    1.8207  -17.8942    0.0000 C   0  0
    2.6304  -17.7279    0.0000 N   0  0
    2.7211  -16.9066    0.0000 N   0  0
   -0.6423  -16.4399    0.0000 C   0  0
    0.1831  -16.4502    0.0000 C   0  0
    0.4480  -15.6685    0.0000 C   0  0
   -0.2136  -15.1749    0.0000 N   0  0
   -0.8874  -15.6517    0.0000 C   0  0
    1.2358  -15.4235    0.0000 O   0  0
    3.2401  -18.2837    0.0000 C   0  0
 13 14  2  0
  6  2  1  0
 14 15  1  0
 15 18  2  0
  1 26  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  2  0
  3  4  1  0
  4 22  1  0
 25  5  1  0
  7 12  1  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 25 26  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 10 13  1  0
 27 30  2  0
  5  6  2  0
 23 31  1  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDC00161>
6.14569395819892

$$$$

          11290713132D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    4.4485   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4474   -5.2065    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1622   -5.6194    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8786   -5.2061    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8758   -4.3755    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1604   -3.9664    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7293   -5.6206    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0070   -6.0192    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2847   -6.4179    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5814   -5.9878    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8597   -6.3858    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8433   -7.2115    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5547   -7.6377    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2736   -7.2372    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1216   -7.6111    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5938   -5.6174    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5950   -6.4424    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3076   -5.2038    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0227   -5.6152    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0193   -6.4386    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7336   -6.8499    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4484   -6.4362    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4444   -5.6070    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7296   -5.1994    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7345   -7.6749    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7291   -8.4959    0.0000 F   0  0  0  0  0  0           0  0  0
    9.5595   -7.6772    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9095   -7.6767    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  2  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
  4 16  1  0     0  0
  7  8  3  0     0  0
 16 17  2  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 21 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  1  2  2  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00161>
7.95860731484177

$$$$

          08180812482D 1   1.00000     0.00000     0

 36 42  0     0  0            999 V2000
    7.2787  -23.2223    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2776  -24.0512    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9938  -24.4649    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9920  -22.8088    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7087  -23.2187    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7135  -24.0466    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5025  -24.2980    0.0000 N   0  0  3  0  0  0           0  0  0
    9.4947  -22.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9809  -23.6236    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1303  -22.7804    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7946  -23.5340    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2767  -24.1979    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0968  -24.1141    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9481  -22.6908    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4285  -23.3620    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2154  -23.1127    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2213  -22.2871    0.0000 N   0  0  3  0  0  0           0  0  0
   12.4381  -22.0264    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8934  -21.8060    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8235  -22.2076    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6364  -22.1165    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8011  -21.3153    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0899  -20.9111    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4857  -21.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5539  -20.9741    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5629  -22.8092    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5627  -21.9827    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8496  -23.2227    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0928  -22.8876    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5498  -23.5012    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9556  -24.2145    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7617  -24.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9101  -25.0090    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4947  -25.7235    0.0000 C   0  0  3  0  0  0           0  0  0
    9.9057  -26.4406    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6681  -25.7210    0.0000 C   0  0  0  0  0  0           0  0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  5  4  2  0     0  0
 17 19  1  0     0  0
 20 21  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 21  1  0     0  0
 20  8  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  4  1  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 28 29  2  0     0  0
 10 14  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  2  0     0  0
 32 28  1  0     0  0
 14 15  1  0     0  0
  7 33  1  0     0  0
  3  6  2  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 34 35  1  0     0  0
  7  9  1  0     0  0
 34 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDC00161>
7.23657200643706

$$$$

          05270816392D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   14.4194  -14.5899    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4181  -15.4151    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1289  -15.8267    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1270  -14.1785    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8429  -14.5860    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8480  -15.4151    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6385  -15.6662    0.0000 N   0  0  3  0  0  0           0  0  0
   16.6298  -14.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1179  -14.9922    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9593  -13.5716    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7790  -13.4749    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9404  -12.6654    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2204  -12.2618    0.0000 N   0  0  0  0  0  0           0  0  0
   16.6141  -12.8218    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2708  -14.1457    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9399  -14.9014    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4261  -15.5622    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2458  -15.4733    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0881  -14.0508    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5791  -14.7139    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3615  -14.4518    0.0000 N   0  0  0  0  0  0           0  0  0
   20.3540  -13.6265    0.0000 N   0  0  3  0  0  0           0  0  0
   19.5670  -13.3789    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0150  -13.1370    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6875  -12.3214    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7067  -14.1794    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7060  -13.3569    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9934  -12.9462    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9948  -14.5911    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9927  -12.1237    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0181  -16.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7046  -11.7119    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5761  -17.0894    0.0000 C   0  0  3  0  0  0           0  0  0
   16.9557  -17.8190    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7544  -17.0533    0.0000 C   0  0  0  0  0  0           0  0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
  7 31  1  0     0  0
 13 14  1  0     0  0
 30 32  1  0     0  0
 14 10  1  0     0  0
 31 33  1  0     0  0
 15 16  2  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00161>
7.60205999132796

$$$$

          08180812482D 1   1.00000     0.00000     0

 37 43  0     0  0            999 V2000
    7.4165  -23.2390    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4154  -24.0679    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1315  -24.4815    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1297  -22.8254    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8464  -23.2354    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8513  -24.0633    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6402  -24.3146    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6324  -22.9749    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1186  -23.6402    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2680  -22.7972    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9323  -23.5508    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4144  -24.2145    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2345  -24.1309    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0859  -22.7074    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5663  -23.3788    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3531  -23.1293    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3590  -22.3038    0.0000 N   0  0  3  0  0  0           0  0  0
   12.5759  -22.0432    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0312  -21.8228    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9612  -22.2242    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7741  -22.1332    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9388  -21.3321    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2276  -20.9278    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6235  -21.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6916  -20.9907    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7007  -22.8259    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7005  -21.9994    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9873  -23.2393    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2305  -22.9043    0.0000 S   0  0  0  0  0  0           0  0  0
    4.6875  -23.5179    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0934  -24.2312    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8995  -24.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0479  -25.0257    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6324  -25.7402    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0435  -26.4573    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8059  -25.7376    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5136  -24.6115    0.0000 Cl  0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  5  4  2  0     0  0
 17 19  1  0     0  0
 20 21  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 21  1  0     0  0
 20  8  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  4  1  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 28 29  1  0     0  0
 10 14  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 28  2  0     0  0
 14 15  1  0     0  0
  7 33  1  0     0  0
  3  6  2  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 34 35  1  0     0  0
  7  9  1  0     0  0
 34 36  1  0     0  0
  8  5  1  0     0  0
 32 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.15490195998574

><pIC50 value against TTDC00161>
7.88605664769316

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 38  0     0  0            999 V2000
   14.5498   -7.3282    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5484   -8.1532    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2592   -8.5647    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2572   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9731   -7.3242    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9783   -8.1531    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7682   -8.4044    0.0000 N   0  0  3  0  0  0           0  0  0
   16.7598   -7.0633    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2480   -7.7304    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0893   -6.3100    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9090   -6.2133    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0703   -5.4039    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3503   -5.0003    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7442   -5.5603    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4006   -6.8840    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0697   -7.6396    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5560   -8.3003    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3754   -8.2114    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2177   -6.7890    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7087   -7.4521    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4911   -7.1900    0.0000 N   0  0  0  0  0  0           0  0  0
   20.4835   -6.3649    0.0000 N   0  0  3  0  0  0           0  0  0
   19.6966   -6.1172    0.0000 C   0  0  0  0  0  0           0  0  0
   21.1444   -5.8754    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8173   -5.0600    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8373   -6.9175    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8365   -6.0952    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1240   -5.6846    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1254   -7.3294    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1233   -4.8623    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0285   -9.1845    0.0000 C   0  0  3  0  0  0           0  0  0
   16.4831   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8342   -9.3491    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
  7 31  1  0     0  0
 13 14  1  0     0  0
 31 32  1  0     0  0
 14 10  1  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00161>
7.01322826573375

$$$$

          11290713132D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    2.1194   -3.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1182   -3.8357    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8330   -4.2486    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5495   -3.8352    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5466   -3.0047    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8312   -2.5956    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4048   -2.5960    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4002   -4.2497    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6834   -4.6581    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0335   -5.0664    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7426   -4.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4589   -5.0535    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4642   -5.8793    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7470   -6.2959    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0336   -5.8858    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2646   -4.2466    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2659   -5.0716    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9784   -3.8330    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6935   -4.2444    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6901   -5.0678    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4044   -5.4791    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1192   -5.0654    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1153   -4.2361    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4004   -3.8286    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4053   -6.3041    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4000   -7.1250    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2303   -6.3063    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5803   -6.3059    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.1804   -6.2887    0.0000 N   0  0  0  0  0  0           0  0  0
  1  7  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  3  4  2  0     0  0
  4 16  1  0     0  0
  2  8  1  0     0  0
 16 17  2  0     0  0
 16 18  1  0     0  0
  8  9  3  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  1  0     0  0
 21 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  1  0     0  0
  1  2  2  0     0  0
 25 28  1  0     0  0
 13 14  1  0     0  0
 13 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00161>
8.52287874528034

$$$$

  SciTegic01091216402D

 31 35  0  0  0  0            999 V2000
   -4.0615    0.3425    0.0000 C   0  0
   -3.3993   -0.1480    0.0000 N   0  0
   -2.7281    0.3301    0.0000 N   0  0
   -2.9755    1.1163    0.0000 C   0  0
   -3.7995    1.1238    0.0000 N   0  0
   -1.7464    1.8451    0.0000 C   0  0
   -1.3285    1.1350    0.0000 C   0  0
   -0.5036    1.1443    0.0000 C   0  0
   -0.0982    1.8647    0.0000 C   0  0
   -0.5238    2.5773    0.0000 C   0  0
   -1.3474    2.5646    0.0000 C   0  0
   -3.4084   -0.9710    0.0000 C   0  0
   -4.1290   -1.3766    0.0000 N   0  0
   -4.1370   -2.2016    0.0000 C   0  0
   -3.4252   -2.6219    0.0000 C   0  0
   -2.7039   -2.2113    0.0000 C   0  0
   -2.6994   -1.3877    0.0000 C   0  0
    0.7258    1.8767    0.0000 C   0  0  2  0  0  0
    1.1467    1.1652    0.0000 C   0  0
    1.9688    1.1738    0.0000 C   0  0
    2.3763    1.8925    0.0000 C   0  0  2  0  0  0
    1.9554    2.6041    0.0000 C   0  0
    1.1270    2.5970    0.0000 C   0  0
    3.1988    1.9010    0.0000 N   0  0
    3.6170    1.1878    0.0000 C   0  0
    4.4392    1.1934    0.0000 C   0  0
    4.8494    1.9105    0.0000 O   0  0
    4.4312    2.6236    0.0000 C   0  0
    3.6028    2.6197    0.0000 C   0  0
   -2.5713    1.8355    0.0000 N   0  0
   -4.8492    0.0947    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  2 12  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18  9  1  1
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 21 24  1  6
  4 30  1  0
  6 30  1  0
  1 31  1  0
M  END

><pIC50 value against TTDS00008>
7.07058107428571

><pIC50 value against TTDC00161>
6.69897000433602

$$$$

          11290711592D 1   1.00000     0.00000     0

 37 43  0     0  0            999 V2000
    9.9592    0.3367    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9580   -0.4887    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6713   -0.9006    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6695    0.7486    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3832    0.3404    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3835   -0.4888    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1722   -0.7448    0.0000 N   0  0  3  0  0  0           0  0  0
   12.1717    0.5968    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6563   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8170    0.7651    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4771    0.0087    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9596   -0.6602    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7807   -0.5804    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5070    1.3493    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3283    1.4339    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5016    2.2413    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7874    2.6557    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1728    2.1043    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2462    0.7482    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2543    2.5745    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4275   -1.5273    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2329   -1.6973    0.0000 C   0  0  3  0  0  0           0  0  0
   13.7829   -1.0849    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5336    0.3364    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5338   -0.4867    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8206    0.7478    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7343    1.5635    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9282    1.7347    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5174    1.0202    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0709    0.4097    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4883   -2.4799    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1351    1.5229    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6394    0.8527    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1250    0.1743    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9199    0.4279    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9230    1.2621    0.0000 N   0  0  3  0  0  0           0  0  0
   16.5912    1.7429    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  2  0     0  0
  5  6  1  0     0  0
 24 26  1  0     0  0
 27 28  1  0     0  0
 10 33  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
 34 13  1  0     0  0
 22 31  1  0     0  0
 33 34  1  0     0  0
  2  3  1  0     0  0
 14 15  2  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
 32 33  2  0     0  0
 34 35  2  0     0  0
 35 36  1  0     0  0
 36 32  1  0     0  0
  8  5  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDC00161>
7.69897000433602

$$$$

  SciTegic01161211252D

 39 43  0  0  0  0            999 V2000
    7.0986  -21.1958    0.0000 C   0  0
    7.0974  -22.0232    0.0000 C   0  0
    7.8122  -22.4360    0.0000 C   0  0
    8.5287  -22.0227    0.0000 C   0  0
    8.5258  -21.1922    0.0000 C   0  0
    7.8104  -20.7830    0.0000 C   0  0
    9.2387  -20.7770    0.0000 N   0  0
    9.9547  -21.1868    0.0000 C   0  0
   10.6677  -20.7716    0.0000 N   0  0
    9.9579  -22.0118    0.0000 O   0  0
   11.3837  -21.1814    0.0000 C   0  0
   11.3837  -22.0053    0.0000 C   0  0
   12.0988  -22.4150    0.0000 C   0  0
   12.8127  -21.9997    0.0000 C   0  0
   12.8070  -21.1705    0.0000 C   0  0
   12.0912  -20.7645    0.0000 C   0  0
   13.5144  -20.7541    0.0000 C   0  0
   14.2151  -19.5132    0.0000 C   0  0
   13.5071  -19.9326    0.0000 N   0  0
   15.7253  -19.6626    0.0000 N   0  0
   14.9375  -19.9203    0.0000 C   0  0
   14.9403  -20.7497    0.0000 N   0  0
   15.7306  -21.0021    0.0000 C   0  0
   16.2137  -20.3278    0.0000 C   0  0
   14.2061  -18.6882    0.0000 N   0  0
   14.9161  -18.2680    0.0000 C   0  0
   14.9072  -17.4431    0.0000 C   0  0
   15.6176  -17.0244    0.0000 C   0  0
   15.6091  -16.2002    0.0000 C   0  0
   14.8896  -15.7947    0.0000 N   0  0
   14.1773  -16.2193    0.0000 C   0  0
   14.1894  -17.0421    0.0000 C   0  0
   14.2324  -21.1605    0.0000 C   0  0
    7.8095  -19.9638    0.0000 O   0  0
    7.0938  -19.5534    0.0000 C   0  0
    7.8120  -23.2610    0.0000 C   0  0
    7.0975  -23.6734    0.0000 F   0  0
    8.5264  -23.6737    0.0000 F   0  0
    7.8042  -24.0833    0.0000 F   0  0
 18 19  2  0
 19 17  1  0
 15 17  1  0
 21 22  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 20 21  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  2  0
 18 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  2  0
 28 29  1  0
  5  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
 15 16  2  0
 17 33  2  0
 16 11  1  0
  7  8  1  0
 34 35  1  0
  6 34  1  0
 33 22  1  0
  3 36  1  0
 36 37  1  0
 21 18  1  0
 36 38  1  0
  8  9  1  0
 36 39  1  0
M  END

><pIC50 value against TTDS00008>
8.15490195998574

><pIC50 value against TTDC00161>
7.48148606012211

$$$$

  SciTegic01161211232D

 29 32  0  0  0  0            999 V2000
   -4.3782  -21.0851    0.0000 C   0  0
   -4.3795  -21.9134    0.0000 C   0  0
   -3.6658  -22.3268    0.0000 C   0  0
   -2.9459  -21.9130    0.0000 C   0  0
   -2.9491  -21.0810    0.0000 C   0  0
   -3.6678  -20.6719    0.0000 C   0  0
   -3.6718  -19.8461    0.0000 N   0  0
   -2.9585  -19.4299    0.0000 C   0  0
   -2.9624  -18.6041    0.0000 O   0  0
   -2.2414  -19.8394    0.0000 N   0  0
   -1.5283  -19.4232    0.0000 C   0  0
   -0.8140  -19.8338    0.0000 C   0  0
   -0.1013  -19.4182    0.0000 C   0  0
   -0.1047  -18.5916    0.0000 C   0  0
   -0.8269  -18.1822    0.0000 C   0  0
   -1.5366  -18.6000    0.0000 C   0  0
   -3.6673  -23.1490    0.0000 C   0  0
   -3.0006  -24.3071    0.0000 S   0  0
   -2.9133  -23.4859    0.0000 C   0  0
   -2.1976  -23.0739    0.0000 C   0  0
   -3.8086  -24.4778    0.0000 C   0  0
   -4.2157  -23.7640    0.0000 C   0  0
   -5.0355  -23.7607    0.0000 C   0  0
   -5.4492  -24.4704    0.0000 N   0  0
   -5.0371  -25.1849    0.0000 C   0  0
   -4.2186  -25.1846    0.0000 N   0  0
   -5.4456  -23.0439    0.0000 N   0  0
   -0.8116  -20.6595    0.0000 O   0  0
   -1.5254  -21.0746    0.0000 C   0  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 22  1  0
  7  8  1  0
  8  9  2  0
 21 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
 12 13  1  0
 23 27  1  0
  1  2  2  0
 12 28  1  0
 13 14  2  0
 28 29  1  0
M  END

><pIC50 value against TTDS00008>
6.96

><pIC50 value against TTDC00161>
6.04

$$$$

  SciTegic06141115222D

 37 40  0  0  0  0            999 V2000
   -2.0449   -3.4070    0.0000 C   0  0
   -2.0455   -4.2389    0.0000 C   0  0
   -1.3282   -4.6535    0.0000 C   0  0
   -0.6053   -4.2372    0.0000 C   0  0
   -0.6093   -3.4015    0.0000 C   0  0
   -1.3317   -2.9913    0.0000 C   0  0
    0.1137   -4.6506    0.0000 N   0  0
    0.8313   -4.2346    0.0000 C   0  0
    1.5504   -4.6480    0.0000 N   0  0
    0.8297   -3.4052    0.0000 O   0  0
    2.2679   -4.2320    0.0000 C   0  0
    2.9825   -4.6480    0.0000 C   0  0
    3.6997   -4.2327    0.0000 C   0  0
    3.6986   -3.4024    0.0000 C   0  0
    2.9745   -2.9891    0.0000 C   0  0
    2.2603   -3.4068    0.0000 C   0  0
    4.4156   -2.9854    0.0000 S   0  3
    5.1352   -3.3979    0.0000 C   0  0
    5.1359   -4.2266    0.0000 C   0  0
    5.8546   -4.6390    0.0000 C   0  0
    5.8481   -2.9796    0.0000 C   0  0
    6.5674   -3.3883    0.0000 C   0  0
    6.5705   -4.2193    0.0000 C   0  0
    7.3618   -4.4732    0.0000 N   0  0
    7.8479   -3.7988    0.0000 C   0  0
    7.3568   -3.1286    0.0000 N   0  0
    8.6774   -3.7958    0.0000 N   0  0
    9.0949   -4.5125    0.0000 C   0  0
    9.9242   -4.5094    0.0000 O   0  0
    8.6828   -5.2325    0.0000 O   0  0
    9.1003   -5.9492    0.0000 C   0  0
   -1.3364   -2.1618    0.0000 C   0  0
   -1.3448   -1.3281    0.0000 F   0  0
   -0.5070   -2.1553    0.0000 F   0  0
   -2.1658   -2.1726    0.0000 F   0  0
    4.4130   -2.1560    0.0000 O   0  5
   -1.3289   -5.4830    0.0000 F   0  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
 20 23  2  0
  8 10  2  0
 22 21  2  0
 21 18  1  0
 22 23  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 12 13  1  0
 25 27  1  0
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
  4  7  1  0
 28 30  1  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
  6 32  1  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 32 34  1  0
  7  8  1  0
 32 35  1  0
 14 17  1  0
 17 36  1  0
  3 37  1  0
M  CHG  2  17   1  36  -1
M  END

><pIC50 value against TTDS00008>
5.02227639471115

><pIC50 value against TTDC00161>
7.22184874961636

$$$$

  SciTegic01161211252D

 34 40  0  0  0  0            999 V2000
    0.5593    1.0077    0.0000 C   0  0
    0.1377    0.3035    0.0000 C   0  0
    0.5326   -0.4161    0.0000 C   0  0
    1.3574   -0.4316    0.0000 C   0  0
   -1.0943    1.0154    0.0000 C   0  0
   -0.6869    0.2956    0.0000 C   0  0
   -5.4500    1.9875    0.0000 C   0  0
   -5.4500    1.1625    0.0000 C   0  0
   -4.7380    0.7542    0.0000 O   0  0
   -4.0260    1.1625    0.0000 C   0  0
   -4.0260    1.9875    0.0000 C   0  0
   -4.7380    2.4042    0.0000 C   0  0
   -3.3121    0.7490    0.0000 C   0  0
   -3.3165   -0.0761    0.0000 C   0  0
   -2.6034   -0.4895    0.0000 C   0  0
   -2.6025    1.1610    0.0000 C   0  0
   -1.8888    0.7513    0.0000 C   0  0
   -1.8841   -0.0825    0.0000 C   0  0
   -1.0888   -0.3343    0.0000 N   0  0
    1.9391    1.5997    0.0000 C   0  0
    1.3805    0.9917    0.0000 C   0  0
    1.7874    0.2725    0.0000 C   0  0
    2.5970    0.4387    0.0000 N   0  0
    2.6878    1.2601    0.0000 N   0  0
   -0.6756    1.7268    0.0000 C   0  0
    0.1498    1.7164    0.0000 C   0  0
    0.4147    2.4982    0.0000 C   0  0
   -0.2469    2.9918    0.0000 N   0  0
   -0.9207    2.5150    0.0000 C   0  0
    1.2025    2.7432    0.0000 O   0  0
    3.2067   -0.1170    0.0000 C   0  0
   -0.6873   -1.0546    0.0000 C   0  0
   -1.1109   -1.7626    0.0000 C   0  0
    0.1376   -1.0672    0.0000 C   0  0
 15 18  2  0
  1 26  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  2  0
  3  4  1  0
  4 22  1  0
 25  5  1  0
  7 12  1  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 25 26  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 10 13  1  0
 27 30  2  0
  5  6  2  0
 23 31  1  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
 14 15  1  0
 32 34  1  0
M  END

><pIC50 value against TTDS00008>
7.35654732351381

><pIC50 value against TTDC00161>
6.98716277529483

$$$$

          11290711592D 1   1.00000     0.00000     0

 39 45  0     0  0            999 V2000
   10.3263   -9.9743    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3251  -10.7999    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0384  -11.2118    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0366   -9.5624    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7505   -9.9707    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7508  -10.7999    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5395  -11.0560    0.0000 N   0  0  3  0  0  0           0  0  0
   12.5391   -9.7142    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0236  -10.3862    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1846   -9.5459    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8446  -10.3025    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3272  -10.9714    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1483  -10.8916    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8744   -8.9617    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6959   -8.8770    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8692   -8.0695    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1548   -7.6552    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5401   -8.2065    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6133   -9.5629    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6219   -7.7362    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7949  -11.8386    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6004  -12.0086    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1504  -11.3961    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9004   -9.9746    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1939   -9.5632    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9006  -10.7978    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4795   -9.9721    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7680   -9.5597    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0615   -9.9679    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0567  -10.7920    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7669  -11.2061    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4780  -10.7955    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7651  -12.0294    0.0000 F   0  0  0  0  0  0           0  0  0
   15.4991   -8.7906    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0070   -9.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4912  -10.1324    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2818   -9.8788    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2834   -9.0488    0.0000 N   0  0  3  0  0  0           0  0  0
   16.9508   -8.5667    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 10 35  1  0     0  0
 27 28  2  0     0  0
 11 12  1  0     0  0
 28 29  1  0     0  0
 12 13  1  0     0  0
 29 30  2  0     0  0
 36 13  1  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 14 15  2  0     0  0
 31 33  1  0     0  0
 35 36  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 34 35  2  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
 15 16  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDC00161>
8.69897000433602

$$$$

          11290711592D 1   1.00000     0.00000     0

 39 45  0     0  0            999 V2000
   10.2141  -19.9320    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2129  -20.7575    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9261  -21.1695    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9243  -19.5201    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6382  -19.9283    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6385  -20.7576    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4272  -21.0137    0.0000 N   0  0  3  0  0  0           0  0  0
   12.4268  -19.6719    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9113  -20.3438    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0723  -19.5036    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7324  -20.2601    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2149  -20.9291    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0361  -20.8492    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7622  -18.9193    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5836  -18.8347    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7569  -18.0272    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0426  -17.6128    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4278  -18.1642    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5010  -19.5205    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5096  -17.6939    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6826  -21.7963    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4881  -21.9663    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0381  -21.3538    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7881  -19.9323    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0817  -19.5209    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7883  -20.7555    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3672  -19.9298    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6557  -19.5173    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9493  -19.9256    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9445  -20.7496    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6546  -21.1638    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3657  -20.7532    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0783  -21.1654    0.0000 Br  0  0  0  0  0  0           0  0  0
   15.3868  -18.7484    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8948  -19.4160    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3789  -20.0901    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1695  -19.8364    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1711  -19.0064    0.0000 N   0  0  3  0  0  0           0  0  0
   16.8386  -18.5244    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 10 35  1  0     0  0
 27 28  2  0     0  0
 11 12  1  0     0  0
 28 29  1  0     0  0
 12 13  1  0     0  0
 29 30  2  0     0  0
 36 13  1  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
 35 36  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 34 35  2  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
 15 16  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00161>
8.39794000867204

$$$$

          11290711592D 1   1.00000     0.00000     0

 39 45  0     0  0            999 V2000
   10.7812   -4.5392    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7800   -5.3645    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4932   -5.7764    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4914   -4.1274    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2050   -4.5355    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2053   -5.3646    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9939   -5.6206    0.0000 N   0  0  3  0  0  0           0  0  0
   12.9934   -4.2791    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4780   -4.9509    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6386   -4.1109    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2987   -4.8672    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7812   -5.5360    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6022   -5.4562    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3287   -3.5267    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1500   -3.4421    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3232   -2.6348    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6091   -2.2205    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9945   -2.7718    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0683   -4.1278    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0759   -2.3016    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2492   -6.4030    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0545   -6.5730    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6045   -5.9607    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3557   -4.5395    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3559   -5.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6428   -4.1282    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9301   -4.5398    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2178   -4.1267    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5056   -4.5377    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5053   -5.3616    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2232   -5.7728    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9325   -5.3594    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7938   -5.7757    0.0000 F   0  0  0  0  0  0           0  0  0
   15.9528   -3.3558    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4608   -4.0233    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9450   -4.6972    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7353   -4.4436    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7370   -3.6138    0.0000 N   0  0  3  0  0  0           0  0  0
   17.4042   -3.1319    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  2  0     0  0
  5  6  1  0     0  0
 24 26  1  0     0  0
 26 27  1  0     0  0
 10 35  1  0     0  0
 27 28  2  0     0  0
 11 12  1  0     0  0
 28 29  1  0     0  0
 12 13  1  0     0  0
 29 30  2  0     0  0
 36 13  1  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 14 15  2  0     0  0
 30 33  1  0     0  0
 35 36  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 34 35  2  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
 15 16  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.33724216831843

><pIC50 value against TTDC00161>
7.95860731484177

$$$$

          11280715422D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    0.2792   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -0.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4375   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4375    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -0.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1458   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.3792    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2000    2.8750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8708    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8625    3.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458    3.5583    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4375    1.0958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5833    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8625    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  3  2  0     0  0
  7  1  1  0     0  0
  8 13  1  0     0  0
  9 14  1  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12  4  1  0     0  0
 13 17  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16  7  1  0     0  0
 17 19  2  0     0  0
 18  6  1  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21  7  1  0     0  0
 22 20  2  0     0  0
 23 20  1  0     0  0
 24 21  1  0     0  0
 25 23  2  0     0  0
 26 22  1  0     0  0
 27 25  1  0     0  0
  5  4  2  0     0  0
 27 26  2  0     0  0
 13  9  2  0     0  0
 10  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.30980391997149

><pIC50 value against TTDC00161>
6.39794000867204

$$$$

          11280715472D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    0.0542   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -2.5917    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.9208   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -4.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6375   -3.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5292   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1625   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6375   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3500   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -2.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1792   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1125   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11 17  1  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14  6  2  0     0  0
 15  6  2  0     0  0
 16  9  1  0     0  0
 17 16  2  0     0  0
 18 12  1  0     0  0
 19 12  2  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22 24  2  0     0  0
 23 18  2  0     0  0
 24 19  1  0     0  0
 25  9  2  0     0  0
 26 22  1  0     0  0
 27 25  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
  4  3  1  0     0  0
 28 17  1  0     0  0
 13 10  2  0     0  0
 23 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.19

><pIC50 value against TTDC00161>
6.52287874528034

$$$$

  SciTegic05231210502D

 32 35  0  0  0  0            999 V2000
    2.2393   -0.8180    0.0000 C   0  0
    2.6518   -0.1036    0.0000 O   0  0
    3.4768   -0.1036    0.0000 C   0  0
    3.8893   -0.8180    0.0000 O   0  0
    3.8893    0.6109    0.0000 N   0  0
    4.7143    0.6109    0.0000 C   0  0
    5.1992    1.2784    0.0000 N   0  0
    5.9838    1.0234    0.0000 C   0  0
    6.6983    1.4359    0.0000 C   0  0
    7.4128    1.0234    0.0000 C   0  0
    8.1272    1.4359    0.0000 O   0  0
    8.8417    1.0234    0.0000 C   0  0
    9.5562    1.4359    0.0000 C   0  0
   10.2707    1.0234    0.0000 C   0  0
   10.2707    0.1984    0.0000 C   0  0
   10.9851   -0.2141    0.0000 N   0  0
   10.9851   -1.0391    0.0000 C   0  0
   10.2707   -1.4516    0.0000 O   0  0
   11.6996   -1.4516    0.0000 N   0  0
   12.4141   -1.0391    0.0000 C   0  0
   12.4141   -0.2141    0.0000 C   0  0
   13.1285    0.1984    0.0000 C   0  0
   13.8430   -0.2141    0.0000 C   0  0
   13.8430   -1.0391    0.0000 C   0  0
   14.5575   -1.4516    0.0000 Br  0  0
   13.1285   -1.4516    0.0000 C   0  0
    9.5562   -0.2141    0.0000 C   0  0
    8.8417    0.1984    0.0000 C   0  0
    7.4128    0.1984    0.0000 C   0  0
    6.6983   -0.2141    0.0000 C   0  0
    5.9838    0.1984    0.0000 C   0  0
    5.1992   -0.0565    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 20 26  1  0
 15 27  1  0
 27 28  2  0
 12 28  1  0
 10 29  2  0
 29 30  1  0
 30 31  2  0
  8 31  1  0
 31 32  1  0
  6 32  1  0
M  END

><pIC50 value against TTDS00008>
8.95860731484177

><pIC50 value against TTDC00161>
8.09691001300806

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 38  0     0  0            999 V2000
   -3.1863   -0.4066    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1876   -1.2317    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4768   -1.6433    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4788    0.0049    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7628   -0.4027    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7576   -1.2316    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9676   -1.4829    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9760   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4878   -0.8089    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6465    0.6117    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1733    0.7084    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3346    1.5178    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3855    1.9215    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9917    1.3614    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6650    0.0376    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3340   -0.7181    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8204   -1.3789    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6399   -1.2899    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4822    0.1326    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9732   -0.5305    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7557   -0.2684    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7481    0.5567    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9611    0.8044    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4090    1.0463    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0817    1.8618    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8989    0.0041    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8996    0.8265    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6122    1.2371    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6108   -0.4078    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6129    2.0595    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3256    2.4702    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.3262    3.2927    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0375    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
 30 31  1  0     0  0
 13 14  1  0     0  0
 31 32  1  0     0  0
 14 10  1  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00161>
8

$$$$

          08180812492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.0242   -7.3469    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0230   -8.1746    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7359   -8.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7339   -6.9342    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4521   -7.3430    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4532   -8.1704    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1691   -8.5813    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8844   -8.1661    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8793   -7.3355    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1629   -6.9283    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3094   -6.9351    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3079   -8.5861    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5940   -8.1725    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5953   -7.3481    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1582   -6.1033    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8703   -5.6868    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5825   -6.0989    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5682   -4.4489    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8595   -4.8671    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2901   -4.8572    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2928   -5.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0057   -6.0916    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7203   -5.6784    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7175   -4.8523    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -4.4394    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9960   -3.6144    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2796   -3.2054    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7085   -3.1985    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4249   -3.6075    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4254   -4.4373    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1410   -4.8463    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8545   -4.4303    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8477   -3.6010    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1317   -3.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1264   -2.3708    0.0000 Cl  0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  2  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 10 15  1  0     0  0
 31 32  2  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
  7  8  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.72124639904717

><pIC50 value against TTDC00161>
5.65757731917779

$$$$

          11290711592D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   11.4195  -10.0291    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4184  -10.8541    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1311  -11.2657    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1293   -9.6175    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8426  -10.0255    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8428  -10.8541    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6310  -11.1100    0.0000 N   0  0  3  0  0  0           0  0  0
   13.6306   -9.7693    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1148  -10.4407    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2749   -9.6011    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9352  -10.3571    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4174  -11.0255    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2379  -10.9457    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9657   -9.0173    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7865   -8.9326    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9597   -8.1258    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2458   -7.7118    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6316   -8.2627    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7070   -9.6180    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7119   -7.7927    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8863  -11.8920    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6911  -12.0619    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2407  -11.4499    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9947  -10.0294    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9949  -10.8520    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2822   -9.6183    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5700  -10.0298    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8574   -9.6186    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5884   -8.8464    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0968   -9.5135    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5806  -10.1872    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3705   -9.9337    0.0000 N   0  0  0  0  0  0           0  0  0
   17.3721   -9.1043    0.0000 N   0  0  3  0  0  0           0  0  0
   18.0390   -8.6226    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  2  0     0  0
  5  6  1  0     0  0
 24 26  1  0     0  0
 26 27  1  0     0  0
 10 30  1  0     0  0
 27 28  1  0     0  0
 30 31  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 31 13  1  0     0  0
  2  3  1  0     0  0
 14 15  2  0     0  0
 29 30  2  0     0  0
 31 32  2  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
  3  6  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.69897000433602

><pIC50 value against TTDC00161>
7.74472749489669

$$$$

          08180812482D 1   1.00000     0.00000     0

 36 42  0     0  0            999 V2000
   16.8465  -26.1903    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8454  -27.0192    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5615  -27.4329    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5597  -25.7768    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2765  -26.1867    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2813  -27.0146    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0703  -27.2660    0.0000 N   0  0  3  0  0  0           0  0  0
   19.0624  -25.9263    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5486  -26.5916    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6981  -25.7485    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3624  -26.5021    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8444  -27.1659    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6646  -27.0821    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5159  -25.6588    0.0000 C   0  0  0  0  0  0           0  0  0
   21.9963  -26.3300    0.0000 C   0  0  0  0  0  0           0  0  0
   22.7832  -26.0807    0.0000 N   0  0  0  0  0  0           0  0  0
   22.7891  -25.2551    0.0000 N   0  0  3  0  0  0           0  0  0
   22.0059  -24.9945    0.0000 C   0  0  0  0  0  0           0  0  0
   23.4612  -24.7741    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3912  -25.1756    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2042  -25.0845    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3689  -24.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6576  -23.8791    0.0000 N   0  0  0  0  0  0           0  0  0
   19.0535  -24.4305    0.0000 C   0  0  0  0  0  0           0  0  0
   21.1217  -23.9421    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1307  -25.7772    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1305  -24.9507    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4174  -26.1907    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6606  -25.8557    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1175  -26.4692    0.0000 S   0  0  0  0  0  0           0  0  0
   14.5234  -27.1825    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3295  -27.0097    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4779  -27.9770    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0624  -28.6915    0.0000 C   0  0  3  0  0  0           0  0  0
   19.4735  -29.4086    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2359  -28.6890    0.0000 C   0  0  0  0  0  0           0  0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  5  4  2  0     0  0
 17 19  1  0     0  0
 20 21  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 21  1  0     0  0
 20  8  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  4  1  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 28 29  2  0     0  0
 10 14  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  2  0     0  0
 32 28  1  0     0  0
 14 15  1  0     0  0
  7 33  1  0     0  0
  3  6  2  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 34 35  1  0     0  0
  7  9  1  0     0  0
 34 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.88605664769316

><pIC50 value against TTDC00161>
7.20065945054642

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
    5.0508   -8.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -8.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654   -9.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -7.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800   -8.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807   -8.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969   -9.4044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088   -8.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040   -8.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913   -7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -9.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -8.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869   -6.9260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960   -6.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090   -6.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218   -6.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179   -5.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953   -5.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8855   -5.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0290   -5.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7857   -5.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1096   -4.4421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159   -4.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3348   -4.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1598   -4.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5668   -4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1470   -3.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3235   -3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -9.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880   -8.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -9.4071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -8.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535   -9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486  -10.2245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635  -10.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833  -10.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687  -10.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400   -7.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -6.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5881   -4.4498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  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 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  1 38  1  0  0  0  0 
 19 14  1  0  0  0  0 
 38 39  1  0  0  0  0 
 20 21  2  0  0  0  0 
 18 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.92081875395237

><pIC50 value against TTDC00161>
7.43179827593301

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   20.4319  -24.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4307  -25.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1456  -25.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1438  -24.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8591  -24.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8599  -25.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5752  -25.8550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2902  -25.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2855  -24.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5696  -24.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7160  -25.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0018  -25.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7173  -24.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7171  -23.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5652  -23.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2775  -22.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9895  -23.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7013  -22.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6974  -22.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9757  -21.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2669  -22.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4076  -21.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1635  -22.0469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4884  -20.8954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.2942  -20.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7108  -21.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5353  -21.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9442  -20.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5226  -19.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6994  -20.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2870  -25.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5729  -25.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8581  -25.8578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1497  -25.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4370  -25.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4321  -26.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1461  -27.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8650  -26.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7158  -27.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684  -20.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.42021640338319

><pIC50 value against TTDC00161>
6.92081875395237

$$$$

          08180812482D 1   1.00000     0.00000     0

 37 43  0     0  0            999 V2000
    7.8632  -23.5854    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8620  -24.4144    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5781  -24.8281    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5763  -23.1720    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2931  -23.5818    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2979  -24.4098    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0869  -24.6611    0.0000 N   0  0  3  0  0  0           0  0  0
   10.0790  -23.3215    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5652  -23.9868    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7148  -23.1436    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3791  -23.8972    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8611  -24.5611    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6812  -24.4773    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5325  -23.0540    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0129  -23.7252    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7998  -23.4758    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8058  -22.6503    0.0000 N   0  0  3  0  0  0           0  0  0
   13.0225  -22.3896    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4779  -22.1692    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4078  -22.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2208  -22.4797    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3855  -21.6785    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6742  -21.2742    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0702  -21.8257    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1383  -21.3373    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1473  -23.1724    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1471  -22.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4340  -23.5858    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6772  -23.2508    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1341  -23.8644    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5401  -24.5777    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3461  -24.4049    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4945  -25.3722    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0790  -26.0867    0.0000 C   0  0  3  0  0  0           0  0  0
   10.4901  -26.8037    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2525  -26.0842    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2022  -25.3321    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  5  4  2  0     0  0
 17 19  1  0     0  0
 20 21  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 21  1  0     0  0
 20  8  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  4  1  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 28 29  1  0     0  0
 10 14  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 28  2  0     0  0
 14 15  1  0     0  0
  7 33  1  0     0  0
  3  6  2  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 34 35  1  0     0  0
  7  9  1  0     0  0
 34 36  1  0     0  0
  8  5  1  0     0  0
 31 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDC00161>
7.36653154442041

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
    2.8286  -18.3620    0.0000 C   0  0
    2.8273  -19.1903    0.0000 C   0  0
    3.5409  -19.6037    0.0000 C   0  0
    4.2608  -19.1898    0.0000 C   0  0
    4.2577  -18.3581    0.0000 C   0  0
    3.5389  -17.9490    0.0000 C   0  0
    3.5351  -17.1233    0.0000 N   0  0
    4.2481  -16.7071    0.0000 C   0  0
    4.2443  -15.8814    0.0000 O   0  0
    4.9651  -17.1166    0.0000 N   0  0
    5.6783  -16.7005    0.0000 C   0  0
    6.3923  -17.1109    0.0000 C   0  0
    7.1050  -16.6954    0.0000 C   0  0
    7.1015  -15.8690    0.0000 C   0  0
    6.3796  -15.4596    0.0000 C   0  0
    5.6698  -15.8775    0.0000 C   0  0
    3.5396  -20.4258    0.0000 C   0  0
    4.2061  -21.5836    0.0000 S   0  0
    4.2934  -20.7627    0.0000 C   0  0
    3.3982  -21.7543    0.0000 C   0  0
    2.9912  -21.0407    0.0000 C   0  0
    2.1714  -21.0374    0.0000 C   0  0
    1.7578  -21.7470    0.0000 N   0  0
    2.1699  -22.4614    0.0000 C   0  0
    2.9883  -22.4612    0.0000 N   0  0
    1.7615  -20.3206    0.0000 N   0  0
    5.0090  -20.3508    0.0000 C   0  0
    7.8143  -15.4518    0.0000 Br  0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 19 27  1  0
  1  2  2  0
 14 28  1  0
M  END

><pIC50 value against TTDS00008>
6.92081875395237

><pIC50 value against TTDC00161>
5.96

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   21.1438   -3.2920    0.0000 C   0  0
   20.3375   -3.4518    0.0000 C   0  0
   20.0727   -4.2290    0.0000 C   0  0
   20.6121   -4.8501    0.0000 C   0  0
   21.4219   -4.6925    0.0000 C   0  0
   21.6889   -3.9118    0.0000 C   0  0
   21.4107   -2.5113    0.0000 C   0  0
   24.3742   -0.2396    0.0000 C   0  0
   24.3644   -1.0647    0.0000 C   0  0
   25.0697   -1.4866    0.0000 C   0  0
   25.7920   -1.0877    0.0000 C   0  0
   25.8019   -0.2626    0.0000 C   0  0
   25.0966    0.1593    0.0000 C   0  0
   23.6399   -1.4672    0.0000 C   0  0
   22.9346   -1.0453    0.0000 C   0  0
   22.9077   -2.6912    0.0000 N   0  0
   23.6301   -2.2922    0.0000 C   0  0
   22.2024   -2.2692    0.0000 C   0  0
   22.2123   -1.4442    0.0000 N   0  0
   21.4336   -1.1736    0.0000 N   0  0
   20.9384   -1.8369    0.0000 C   0  0
   22.9467   -0.2166    0.0000 N   0  0
   26.5192    0.1385    0.0000 N   0  0
   27.2252   -0.2822    0.0000 C   0  0
   27.2140   -1.1040    0.0000 O   0  0
   27.9426    0.1189    0.0000 O   0  0
   28.6486   -0.3017    0.0000 C   0  0
   29.3659    0.0994    0.0000 C   0  0
   30.0720   -0.3213    0.0000 C   0  0
   29.3772    0.9212    0.0000 C   0  0
   20.3443   -5.6271    0.0000 N   0  0
   19.5609   -5.8891    0.0000 C   0  0
   19.3948   -6.6934    0.0000 C   0  0
   20.0089   -7.2444    0.0000 N   0  0
   20.7927   -6.9866    0.0000 C   0  0
   20.9584   -6.1781    0.0000 C   0  0
   19.8401   -8.0488    0.0000 C   0  0
 14 15  2  0
 15 19  1  0
 18 16  1  0
 16 17  2  0
 17 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
  7 18  2  0
 15 22  1  0
 12 23  1  0
  1  2  2  0
 23 24  1  0
  2  3  1  0
 24 25  2  0
  3  4  2  0
 24 26  1  0
  4  5  1  0
 26 27  1  0
  5  6  2  0
 27 28  1  0
  6  1  1  0
 28 29  1  0
  1  7  1  0
 28 30  1  0
  8  9  2  0
  4 31  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 31 32  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  9 14  1  0
 34 37  1  0
M  END

><pIC50 value against TTDS00008>
5.37335173152599

><pIC50 value against TTDC00161>
6

$$$$

          02060813472D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
   -2.3208  -12.5995    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3220  -13.4271    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6091  -13.8400    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8897  -13.4265    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8929  -12.5955    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6111  -12.1867    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1749  -13.8384    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5392  -13.4252    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2541  -13.8371    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5384  -12.6002    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9681  -13.4239    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6785  -13.8385    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3922  -13.4260    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3918  -12.6001    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6720  -12.1884    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9613  -12.6032    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1054  -12.1860    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8207  -12.5969    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8206  -13.4212    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5352  -13.8320    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5301  -12.1816    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2452  -12.5886    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2475  -13.4152    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0345  -13.6683    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5185  -12.9982    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0306  -12.3309    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3435  -12.9958    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7581  -13.7090    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6149  -11.3617    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6225  -10.5325    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.7899  -11.3560    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.4398  -11.3718    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.6104  -14.6650    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3476  -14.4248    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7622  -15.1380    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3485  -15.8484    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7596  -16.5595    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5849  -16.5614    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9975  -15.8459    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5848  -15.1286    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9969  -17.2762    0.0000 C   0  0  0  0  0  0           0  0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
  6 29  1  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 29 31  1  0     0  0
  3  4  2  0     0  0
 29 32  1  0     0  0
 15 16  2  0     0  0
  3 33  1  0     0  0
 16 11  1  0     0  0
 28 34  1  0     0  0
  7  8  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 35 40  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
  4  5  1  0     0  0
 38 41  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.48148606012211

><pIC50 value against TTDC00161>
6.88605664769316

$$$$

  CDK    9/16/09,9:55

 40 44  0  0  0  0  0  0  0  0999 V2000
   12.8027  -19.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8016  -20.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5164  -20.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2328  -20.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300  -19.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5146  -19.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9480  -20.7799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6618  -20.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5516  -19.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7449  -19.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9652  -20.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4150  -20.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6710  -21.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4769  -21.6443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0263  -21.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7674  -20.2479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8344  -21.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3824  -20.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1904  -20.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7381  -20.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4781  -19.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6653  -19.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1211  -19.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8859  -18.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3999  -17.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7342  -17.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1417  -16.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9975  -16.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4709  -17.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1608  -17.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9429  -19.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5162  -21.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0252  -18.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8335  -18.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3806  -18.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1889  -18.4392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5315  -19.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3513  -19.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5164  -18.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7986  -17.8801    0.0000 C   0  0  0  0  0  0  0  0  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 
 11  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10  8  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 24  1  0  0  0  0 
  5  6  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  6  1  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  1  0  0  0  0 
  4  7  1  0  0  0  0 
  5 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3 32  1  0  0  0  0 
  3  4  2  0  0  0  0 
 21 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
 16 11  1  0  0  0  0 
 34 35  1  0  0  0  0 
  7  8  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 15 17  1  0  0  0  0 
  8 12  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.79860287567955

><pIC50 value against TTDC00161>
5.93554201077308

$$$$

  SciTegic01161211252D

 34 40  0  0  0  0            999 V2000
   10.8634    1.2702    0.0000 C   0  0
   10.4418    0.5660    0.0000 C   0  0
   10.8367   -0.1536    0.0000 C   0  0
   11.6616   -0.1691    0.0000 C   0  0
    9.2098    1.2779    0.0000 C   0  0
    9.6173    0.5581    0.0000 C   0  0
    4.8542    2.2500    0.0000 C   0  0
    4.8542    1.4250    0.0000 C   0  0
    5.5662    1.0167    0.0000 O   0  0
    6.2782    1.4250    0.0000 C   0  0
    6.2782    2.2500    0.0000 C   0  0
    5.5662    2.6667    0.0000 C   0  0
    6.9921    1.0115    0.0000 C   0  0
    6.9877    0.1864    0.0000 C   0  0
    7.7007   -0.2270    0.0000 C   0  0
    7.7017    1.4235    0.0000 C   0  0
    8.4153    1.0138    0.0000 C   0  0
    8.4201    0.1800    0.0000 C   0  0
    9.2150   -0.0725    0.0000 N   0  0
   12.2433    1.8622    0.0000 C   0  0
   11.6846    1.2542    0.0000 C   0  0
   12.0915    0.5350    0.0000 C   0  0
   12.9012    0.7012    0.0000 N   0  0
   12.9919    1.5226    0.0000 N   0  0
   13.7089    1.9307    0.0000 C   0  0
    9.6286    1.9893    0.0000 C   0  0
   10.4539    1.9789    0.0000 C   0  0
   10.7189    2.7607    0.0000 C   0  0
   10.0572    3.2543    0.0000 N   0  0
    9.3835    2.7775    0.0000 C   0  0
   11.5067    3.0057    0.0000 O   0  0
    9.4253   -0.8703    0.0000 C   0  0
    8.8396   -1.4512    0.0000 C   0  0
    9.0498   -2.2490    0.0000 C   0  0
 15 18  2  0
  1 27  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  1  0
  3  4  1  0
  4 22  1  0
 26  5  1  0
  7 12  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  8  9  1  0
 24 25  1  0
 26 27  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  5  6  2  0
 28 31  2  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
 14 15  1  0
 33 34  2  0
M  END

><pIC50 value against TTDS00008>
7.74472749489669

><pIC50 value against TTDC00161>
8.04575749056067

$$$$

          11290711592D 1   1.00000     0.00000     0

 30 35  0     0  0            999 V2000
    3.6990   -1.6057    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2019   -2.2590    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5212   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5226   -1.7106    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -2.4716    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3433   -3.1285    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8184   -3.8093    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6215   -2.7438    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.5686    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0322   -3.6007    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3096   -3.9977    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2959   -4.8217    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9983   -5.2418    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3441   -2.3525    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0472   -2.7723    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6690   -2.2387    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3478   -1.4731    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5367   -1.5495    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3678   -0.8405    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4784   -2.4330    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5440   -4.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7273   -4.7547    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4630   -5.5418    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1811   -4.1320    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5263   -3.7831    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7390   -4.0257    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7230   -4.8492    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4996   -5.1220    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0002   -4.4654    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8229   -4.4840    0.0000 C   0  0  0  0  0  0           0  0  0
 27 13  1  0     0  0
  2  3  1  0     0  0
 14 15  2  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
 26 27  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
 10 26  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 29 25  1  0     0  0
 12 13  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDC00161>
7.31875876262441

$$$$

          11290713132D 1   1.00000     0.00000     0

 48 53  0     0  0            999 V2000
    7.0111   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0099   -4.0648    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7247   -4.4777    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4412   -4.0644    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4383   -3.2338    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7229   -2.8247    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7205   -1.9997    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4337   -1.5851    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1509   -1.9999    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8636   -1.5860    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8616   -0.7601    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1409   -0.3499    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4311   -0.7662    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2965   -2.8251    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2997   -1.9992    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5860   -1.5869    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8707   -1.9997    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8735   -2.8289    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5878   -3.2374    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1606   -3.2441    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1637   -4.0691    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -4.4802    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4527   -5.3044    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1693   -5.7150    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8846   -5.2954    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8783   -4.4725    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1735   -6.5400    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6020   -5.7027    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7396   -5.7192    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0238   -5.3091    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3135   -5.2850    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8901   -6.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5791   -1.9967    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5812   -2.8217    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2926   -1.5824    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0081   -1.9931    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0076   -2.8177    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7223   -3.2284    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4367   -2.8140    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4320   -1.9848    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7167   -1.5779    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1527   -3.2238    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8656   -2.8086    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5815   -3.2203    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2939   -2.8057    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2912   -1.9798    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5702   -1.5703    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8607   -1.9872    0.0000 C   0  0  0  0  0  0           0  0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  2  0     0  0
 24 27  1  0     0  0
 13  8  1  0     0  0
 25 28  1  0     0  0
  1  2  2  0     0  0
 23 29  1  0     0  0
  1 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 28 31  1  0     0  0
 14 15  2  0     0  0
 27 32  1  0     0  0
  3  4  2  0     0  0
 10 33  1  0     0  0
 15 16  1  0     0  0
 33 34  2  0     0  0
  7  8  1  0     0  0
 33 35  1  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
  8  9  2  0     0  0
 38 39  2  0     0  0
 18 19  2  0     0  0
 39 40  1  0     0  0
 19 14  1  0     0  0
 40 41  2  0     0  0
 41 36  1  0     0  0
  4  5  1  0     0  0
 39 42  1  0     0  0
 18 20  1  0     0  0
 42 43  1  0     0  0
  9 10  1  0     0  0
 43 44  2  0     0  0
 20 21  1  0     0  0
 44 45  1  0     0  0
  2  3  1  0     0  0
 45 46  2  0     0  0
 21 22  2  0     0  0
 46 47  1  0     0  0
 10 11  2  0     0  0
 47 48  2  0     0  0
 48 43  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.42021640338319

><pIC50 value against TTDC00161>
7.07058107428571

$$$$

          11290711592D 1   1.00000     0.00000     0

 30 35  0     0  0            999 V2000
   -2.6836   -4.1283    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6848   -4.9533    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9720   -5.3649    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9738   -3.7168    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2606   -4.1246    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2603   -4.9534    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4721   -5.2092    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4726   -3.8684    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0117   -4.5398    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1717   -3.7004    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8320   -4.4561    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3141   -5.1247    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1348   -5.0449    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -3.1163    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6834   -3.0318    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8565   -2.2251    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1427   -1.8109    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4715   -2.3620    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3962   -3.7172    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6087   -1.8920    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2170   -5.9912    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5879   -6.1612    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1376   -5.5491    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9424   -5.7189    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4889   -2.9429    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9934   -3.6128    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4787   -4.2906    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2732   -4.0372    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2763   -3.2035    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9440   -2.7231    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  1 19  1  0     0  0
  4  1  1  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  5  4  2  0     0  0
  8  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  7 21  1  0     0  0
  8  9  2  0     0  0
 14  8  1  0     0  0
  9 11  1  0     0  0
 10 15  1  0     0  0
 10 11  2  0     0  0
 10 26  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 27 13  1  0     0  0
 14 15  2  0     0  0
 18 14  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 16 20  2  0     0  0
 17 18  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 25 26  2  0     0  0
 29 25  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.05551732784983

><pIC50 value against TTDC00161>
6.63827216398241

$$$$

  CDK    9/16/09,9:54

 38 44  0  0  0  0  0  0  0  0999 V2000
   13.0719   -5.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -5.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2703   -6.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8853   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4001   -5.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0903   -6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7297   -6.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4308   -6.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2309   -5.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0917   -5.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2740   -6.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9033   -5.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6908   -6.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9652   -6.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2780   -6.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3151   -7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0454   -7.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7295   -7.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7646   -4.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5652   -4.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8011   -4.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1463   -3.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5058   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7164   -3.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5828   -3.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1337   -2.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4122   -2.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3996   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6780   -1.2195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6655   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9439    0.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3745    0.0303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3620    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0728    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0606    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3385    2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6272    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6429    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15  8  1  0  0  0  0 
  9 19  1  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 14  1  0  0  0  0 
 23 24  2  0  0  0  0 
  4  1  1  0  0  0  0 
 21 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 11  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 12  2  0  0  0  0 
 28 29  1  0  0  0  0 
 12 10  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  2  0  0  0  0 
  3  6  2  0  0  0  0 
 30 32  1  0  0  0  0 
 13 14  2  0  0  0  0 
 32 33  1  0  0  0  0 
  6  7  1  0  0  0  0 
 33 34  2  0  0  0  0 
 14 15  1  0  0  0  0 
 34 35  1  0  0  0  0 
  7  8  1  0  0  0  0 
 35 36  2  0  0  0  0 
 15 16  2  0  0  0  0 
 36 37  1  0  0  0  0 
  9  5  1  0  0  0  0 
 37 38  2  0  0  0  0 
 38 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.36653154442041

><pIC50 value against TTDC00161>
5.05060999335509

$$$$

          11290711592D 1   1.00000     0.00000     0

 41 47  0     0  0            999 V2000
   11.2847   -4.6159    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2835   -5.4416    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9970   -5.8537    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9952   -4.2039    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7091   -4.6122    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7094   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4983   -5.6978    0.0000 N   0  0  3  0  0  0           0  0  0
   13.4979   -4.3557    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9826   -5.0278    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1437   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8037   -4.9441    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2863   -5.6132    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1077   -5.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8333   -3.6030    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6549   -3.5184    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8282   -2.7108    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1137   -2.2963    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4989   -2.8478    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5715   -4.2043    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5812   -2.3774    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7537   -6.4806    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5594   -6.6506    0.0000 C   0  0  3  0  0  0           0  0  0
   15.1096   -6.0380    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8586   -4.6162    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1519   -4.2047    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8588   -5.4396    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4373   -4.6137    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7258   -4.2011    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0191   -4.6095    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0143   -5.4337    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7246   -5.8480    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4358   -5.4373    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8149   -7.4334    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7296   -3.3810    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0168   -2.9689    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4584   -3.4320    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9663   -4.0998    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4506   -4.7740    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2413   -4.5203    0.0000 N   0  0  0  0  0  0           0  0  0
   17.2430   -3.6901    0.0000 N   0  0  3  0  0  0           0  0  0
   17.9105   -3.2081    0.0000 C   0  0  0  0  0  0           0  0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 10 37  1  0     0  0
 27 28  2  0     0  0
 11 12  1  0     0  0
 28 29  1  0     0  0
 12 13  1  0     0  0
 29 30  2  0     0  0
 38 13  1  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 14 15  2  0     0  0
 22 33  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
 34 35  1  0     0  0
 28 34  1  0     0  0
 37 38  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 36 37  2  0     0  0
 38 39  2  0     0  0
 39 40  1  0     0  0
 40 36  1  0     0  0
 17 18  1  0     0  0
 40 41  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.38721614328026

><pIC50 value against TTDC00161>
8.09691001300806

$$$$

          11280715042D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.9167   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -8.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9917   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -9.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -8.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3167   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -9.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2250   -9.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5917   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6042   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -7.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3167   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6042   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875  -10.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -9.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6 10  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10 14  1  0     0  0
 11 13  1  0     0  0
 12  3  1  0     0  0
 13  7  2  0     0  0
 14 20  1  0     0  0
 15  4  1  0     0  0
 16  9  2  0     0  0
 17 12  1  0     0  0
 18 12  2  0     0  0
 19  8  1  0     0  0
 20 23  2  0     0  0
 21  9  1  0     0  0
 22 17  2  0     0  0
 23 18  1  0     0  0
 24  6  2  0     0  0
 25 10  2  0     0  0
 26 15  1  0     0  0
 27 15  1  0     0  0
 28 29  2  0     0  0
 29 25  1  0     0  0
  3  5  2  0     0  0
  8 11  2  0     0  0
 22 20  1  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.2958494831602

><pIC50 value against TTDC00161>
6.16941133131486

$$$$

          02060813472D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    7.7671  -23.3976    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7658  -24.2252    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4788  -24.6381    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1981  -24.2247    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1949  -23.3937    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4768  -22.9848    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9130  -24.6365    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6270  -24.2234    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3419  -24.6352    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6263  -23.3984    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0560  -24.2221    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7663  -24.6365    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4799  -24.2241    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4796  -23.3982    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7597  -22.9865    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0490  -23.4014    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1931  -22.9841    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9086  -23.3950    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9083  -24.2193    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6229  -24.6301    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6178  -22.9796    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3329  -23.3867    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3354  -24.2133    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1222  -24.4665    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6062  -23.7964    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1183  -23.1291    0.0000 N   0  0  0  0  0  0           0  0  0
   18.4312  -23.7939    0.0000 N   0  0  0  0  0  0           0  0  0
   18.8458  -24.5072    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6707  -24.5047    0.0000 O   0  0  0  0  0  0           0  0  0
   18.4353  -25.2228    0.0000 O   0  0  0  0  0  0           0  0  0
   18.8499  -25.9361    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4729  -22.1598    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4653  -21.3306    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2979  -22.1541    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6480  -22.1698    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4774  -25.4631    0.0000 F   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 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  2  0     0  0
  4  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
  6 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 32 34  1  0     0  0
  7  8  1  0     0  0
 32 35  1  0     0  0
 14 17  1  0     0  0
  3 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.63827216398241

><pIC50 value against TTDC00161>
8.2518119729938

$$$$

  Mrv0541 04051115152D          

 33 36  0  0  0  0            999 V2000
    4.6387   -1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242   -0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387    0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387    1.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387   -2.2249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676   -3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -3.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387   -3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387   -4.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -5.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676   -4.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242   -5.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0663   -0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -0.9874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    1.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    2.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808    2.7251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    2.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    1.4876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808    1.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676   -2.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  6  1  2  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11  9  1  0  0  0  0
  9 33  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 26 20  1  0  0  0  0
 21 26  1  0  0  0  0
 21 32  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  2  0  0  0  0
 27 32  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 29  1  0  0  0  0
 30 31  2  0  0  0  0
 32 31  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.21467016498923

><pIC50 value against TTDC00161>
7.76955107862173

$$$$

  SciTegic12131016252D

 35 38  0  0  0  0            999 V2000
   -4.0764    2.4084    0.0000 C   0  0
   -4.0776    1.5810    0.0000 N   0  0
   -3.3628    1.1681    0.0000 C   0  0
   -2.6463    1.5815    0.0000 C   0  0
   -2.6492    2.4120    0.0000 C   0  0
   -3.3646    2.8211    0.0000 N   0  0
   -4.7910    2.8207    0.0000 N   0  0
   -5.5054    2.4080    0.0000 C   0  0
   -3.3611    0.3453    0.0000 C   0  0
   -4.0773   -0.0664    0.0000 C   0  0
   -4.0778   -0.8906    0.0000 C   0  0
   -3.3629   -1.3041    0.0000 C   0  0
   -2.6460   -0.8874    0.0000 N   0  0
   -2.6490   -0.0645    0.0000 C   0  0
   -1.9355    0.3498    0.0000 O   0  0
   -1.2200   -0.0609    0.0000 C   0  0
   -1.2216   -0.8844    0.0000 C   0  0
   -0.5069   -1.2951    0.0000 C   0  0
    0.2075   -0.8807    0.0000 C   0  0
    0.2028   -0.0515    0.0000 C   0  0
   -0.5124    0.3554    0.0000 C   0  0
    0.9236   -1.2905    0.0000 N   0  0
   -0.5185    1.1804    0.0000 C   0  0
    0.9267   -2.1155    0.0000 C   0  0
    1.6428   -2.5252    0.0000 C   0  0
    0.2139   -2.5307    0.0000 O   0  0
    1.6421   -3.3511    0.0000 C   0  0
    2.3573   -3.7608    0.0000 C   0  0
    3.0711   -3.3455    0.0000 C   0  0
    3.0653   -2.5162    0.0000 C   0  0
    2.3495   -2.1103    0.0000 C   0  0
    2.3600   -4.5858    0.0000 C   0  0
    1.6469   -5.0007    0.0000 F   0  0
    3.0759   -4.9959    0.0000 F   0  0
    2.3542   -5.4083    0.0000 F   0  0
 16 17  2  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
 21 16  1  0
 10 11  1  0
 19 22  1  0
  5  6  2  0
 21 23  1  0
 11 12  2  0
 22 24  1  0
  6  1  1  0
 24 25  1  0
 12 13  1  0
 24 26  2  0
  1  2  2  0
 25 27  2  0
 13 14  2  0
 27 28  1  0
 14  9  1  0
 28 29  2  0
  3  9  1  0
 29 30  1  0
  1  7  1  0
 30 31  2  0
 31 25  1  0
 14 15  1  0
 28 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  1  0
 32 34  1  0
  7  8  1  0
 32 35  1  0
M  END

><pIC50 value against TTDS00008>
5.48545224733971

><pIC50 value against TTDC00161>
6.20065945054642

$$$$

  SciTegic01161211222D

 32 35  0  0  0  0            999 V2000
    1.4289   -0.2063    0.0000 C   0  0
    0.7145    0.2063    0.0000 C   0  0
    0.0000   -0.2063    0.0000 C   0  0
   -0.7145    0.2063    0.0000 C   0  0
   -0.7145    1.0313    0.0000 C   0  0
    0.0000    1.4438    0.0000 C   0  0
    0.7145    1.0313    0.0000 C   0  0
    1.4289   -1.0312    0.0000 O   0  0
    2.1434    0.2063    0.0000 N   0  0
    2.8579   -0.2062    0.0000 C   0  0
    3.5724    0.2063    0.0000 C   0  0
    4.2868   -0.2062    0.0000 C   0  0
    4.2868   -1.0312    0.0000 C   0  0
    3.5724   -1.4438    0.0000 C   0  0
    2.8579   -1.0313    0.0000 C   0  0
    5.0013    0.2063    0.0000 C   0  0
    4.5888    0.9207    0.0000 F   0  0
    5.7158    0.6188    0.0000 F   0  0
    5.4138   -0.5082    0.0000 F   0  0
   -3.5724   -1.4438    0.0000 N   0  0
   -4.2868   -1.0312    0.0000 C   0  0
   -4.2868   -0.2062    0.0000 N   0  0
   -3.5724    0.2063    0.0000 C   0  0
   -2.8579   -0.2062    0.0000 C   0  0
   -2.1434    0.2063    0.0000 C   0  0
   -1.4289   -0.2062    0.0000 C   0  0
   -1.4289   -1.0312    0.0000 C   0  0
   -2.1434   -1.4437    0.0000 C   0  0
   -2.8579   -1.0312    0.0000 C   0  0
   -5.0013   -1.4437    0.0000 N   0  0
   -5.7158   -1.0312    0.0000 C   0  0
   -1.4289    1.4438    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 12 16  1  0
  9 10  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 20 29  2  0
 24 29  1  0
 30 31  1  0
 21 30  1  0
  4 26  1  0
  5 32  1  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00161>
8.74472749489669

$$$$

  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 TTDS00008>
8.63827216398241

><pIC50 value against TTDC00161>
8.65757731917779

$$$$

          11280715052D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    6.1500   -8.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -9.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1875   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -8.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7292   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -9.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8000   -8.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7250   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4417   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -6.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7292   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500  -10.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10  5  1  0     0  0
 11  7  2  0     0  0
 12  1  1  0     0  0
 13  8  2  0     0  0
 14 18  1  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17  6  1  0     0  0
 18 20  1  0     0  0
 19  8  1  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 22 14  1  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25 22  2  0     0  0
 26 22  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
  2  5  1  0     0  0
 28 27  1  0     0  0
  6  9  2  0     0  0
 18 21  2  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.00788851221305

><pIC50 value against TTDC00161>
6.38721614328026

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 38  0     0  0            999 V2000
    5.5174   -6.7799    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5161   -7.6049    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2269   -8.0164    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2249   -6.3684    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9408   -6.7760    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9459   -7.6048    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7358   -7.8561    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7275   -6.5150    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2157   -7.1821    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0570   -5.7617    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8766   -5.6650    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0379   -4.8557    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3180   -4.4521    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7118   -5.0121    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3683   -6.3357    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0374   -7.0913    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5237   -7.7521    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3431   -7.6631    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1854   -6.2408    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6764   -6.9038    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4588   -6.6418    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4512   -5.8167    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6642   -5.5690    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1120   -5.3272    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7850   -4.5117    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8049   -6.3693    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -5.5469    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -5.1364    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0931   -6.7811    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0910   -4.3140    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9962   -8.6363    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4508   -9.2517    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7111  -10.0318    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
  7 31  1  0     0  0
 13 14  1  0     0  0
 31 32  1  0     0  0
 14 10  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00161>
7.52287874528034

$$$$

          02060813472D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   -5.0433  -21.8532    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0445  -22.6808    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3316  -23.0937    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6122  -22.6803    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6154  -21.8492    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3335  -21.4404    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8974  -23.0921    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1833  -22.6789    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4684  -23.0908    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1840  -21.8539    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7544  -22.6776    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0440  -23.0922    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6697  -22.6797    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6693  -21.8538    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0505  -21.4421    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7612  -21.8569    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3829  -21.4397    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0982  -21.8506    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0981  -22.6749    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8127  -23.0857    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8076  -21.4353    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5227  -21.8423    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5250  -22.6689    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3120  -22.9220    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7960  -22.2519    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3081  -21.5847    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6210  -22.2495    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0356  -22.9627    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8605  -22.9603    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6252  -23.6785    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0397  -24.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3374  -20.6155    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.3450  -19.7862    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.5124  -20.6097    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.1623  -20.6255    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.3329  -23.9187    0.0000 F   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 23  1  0     0  0
  8 10  2  0     0  0
 22 21  1  0     0  0
 21 18  2  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 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  2  0     0  0
  4  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
  6 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 32 34  1  0     0  0
  7  8  1  0     0  0
 32 35  1  0     0  0
 14 17  1  0     0  0
  3 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.46852108295774

><pIC50 value against TTDC00161>
8.82390874094432

$$$$

          11290713132D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
   -4.7017   -7.6755    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.7029   -8.5029    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9881   -8.9158    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2715   -8.5025    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2744   -7.6718    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9899   -7.2627    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5564   -8.9138    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5600   -9.7392    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8456  -10.1506    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1308   -9.7368    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1348   -8.9075    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8496   -8.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8544   -7.6749    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1424   -7.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4287   -7.6673    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2829   -7.2513    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2786   -6.4253    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4433   -6.0172    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1520   -6.4355    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9997   -7.6600    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0041   -8.4851    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7119   -7.2437    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4287   -7.6524    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4310   -8.4767    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1468   -8.8853    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8601   -8.4689    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8531   -7.6396    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1366   -7.2347    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1508   -9.7103    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9759   -9.7107    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3258   -9.7113    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1289   -6.4097    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8426   -5.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8370   -5.1743    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4120   -6.0102    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4178   -8.9149    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.4184   -9.7399    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9902   -6.0077    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5486   -4.7568    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2659   -5.1644    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9776   -4.7470    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2716   -5.9895    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1548  -10.5354    0.0000 F   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
 12  7  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 25 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  4  7  1  0     0  0
 29 31  1  0     0  0
 14 15  2  0     0  0
 28 32  1  0     0  0
 32 33  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 32 35  1  0     0  0
 33 34  1  0     0  0
 16 17  2  0     0  0
  2 36  1  0     0  0
 36 37  1  0     0  0
 17 18  1  0     0  0
 17 38  1  0     0  0
  8  9  1  0     0  0
 34 39  1  0     0  0
 18 19  2  0     0  0
 39 40  1  0     0  0
 19 14  1  0     0  0
 40 41  1  0     0  0
  4  5  1  0     0  0
 40 42  1  0     0  0
 16 20  1  0     0  0
 29 43  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.10790539730952

><pIC50 value against TTDC00161>
7.52287874528034

$$$$

          05080814032D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   16.4786   -4.1093    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7637   -4.5214    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7650   -5.3456    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4809   -5.7575    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1969   -5.3391    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1920   -4.5163    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0512   -5.7592    0.0000 C   0  0  3  0  0  0           0  0  0
   16.4767   -3.2843    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1902   -2.8701    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7613   -2.8734    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7594   -2.0484    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1902    1.6584    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1891    0.8310    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9039    0.4181    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6203    0.8315    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6175    1.6620    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9021    2.0711    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9056   -0.4047    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1894   -0.8164    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1888   -1.6406    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9037   -2.0541    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6207   -1.6374    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6177   -0.8145    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3311   -0.4002    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0466   -0.8109    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0451   -1.6344    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4742   -1.6307    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4695   -0.8015    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7542   -0.3946    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7482    0.4304    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4757    2.0707    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4755    2.8957    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3333   -6.1667    0.0000 F   0  0  0  0  0  0           0  0  0
   15.4616   -6.4749    0.0000 F   0  0  0  0  0  0           0  0  0
   14.6411   -5.0433    0.0000 F   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
 18 19  2  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
 23 18  1  0     0  0
 14 18  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
  6  1  1  0     0  0
 24 25  1  0     0  0
 12 13  2  0     0  0
 25 26  2  0     0  0
 26 11  1  0     0  0
  1  2  2  0     0  0
 11 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  3  7  1  0     0  0
 28 29  2  0     0  0
 29 25  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  3  4  2  0     0  0
 12 31  1  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
  1  8  1  0     0  0
  7 33  1  0     0  0
 16 17  2  0     0  0
  7 34  1  0     0  0
 17 12  1  0     0  0
  7 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.51004152057517

><pIC50 value against TTDC00161>
7.69897000433602

$$$$

  SciTegic07111214002D

 36 40  0  0  0  0            999 V2000
    0.0000    0.2062    0.0000 C   0  0
    0.0000    1.0312    0.0000 N   0  0
    0.7145    1.4437    0.0000 C   0  0
    1.4289    1.0313    0.0000 C   0  0
    1.4289    0.2062    0.0000 C   0  0
    2.1434   -0.2063    0.0000 C   0  0
    2.1434   -1.0313    0.0000 C   0  0
    1.4289   -1.4438    0.0000 C   0  0
    0.7145   -1.0313    0.0000 C   0  0
    0.7145   -0.2063    0.0000 C   0  0
   -0.7145   -0.2063    0.0000 N   0  0
    2.8579    0.2062    0.0000 N   0  0
    2.8579   -1.4438    0.0000 C   0  0
   -1.4289    0.2062    0.0000 C   0  0
   -2.1434   -0.2063    0.0000 C   0  0
   -2.8579    0.2062    0.0000 C   0  0
   -2.8579    1.0312    0.0000 C   0  0
   -2.1434    1.4438    0.0000 C   0  0
   -1.4289    1.0313    0.0000 C   0  0
   -3.5724    1.4437    0.0000 Cl  0  0
    3.5724   -0.2063    0.0000 C   0  0
    4.2868    0.2062    0.0000 C   0  0
    5.0013   -0.2063    0.0000 C   0  0
    5.0013   -1.0313    0.0000 C   0  0
    4.2868   -1.4438    0.0000 C   0  0
    3.5724   -1.0313    0.0000 N   0  0
    2.7877    1.1888    0.0000 N   0  0
    2.3028    1.8562    0.0000 C   0  0
    2.7877    2.5237    0.0000 N   0  0
    3.5724    2.2687    0.0000 C   0  0
    4.2868    2.6813    0.0000 N   0  0
    5.0013    2.2687    0.0000 C   0  0
    5.0013    1.4437    0.0000 N   0  0
    4.2868    1.0312    0.0000 C   0  0
    3.5724    1.4438    0.0000 C   0  0
    3.5724   -2.6813    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
  1 11  1  0
  6 12  1  0
  7 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 17 20  1  0
 11 14  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 27 35  1  0
 30 35  1  0
 22 34  1  0
 12 21  1  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDC00161>
6.92081875395237

$$$$

          05270816392D 1   1.00000     0.00000     0

 31 36  0     0  0            999 V2000
   17.3915   -0.3471    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3902   -1.1721    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1010   -1.5838    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0990    0.0643    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8148   -0.3432    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8199   -1.1721    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6100   -1.4235    0.0000 N   0  0  3  0  0  0           0  0  0
   19.6016   -0.0822    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0897   -0.7493    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9310    0.6711    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7506    0.7678    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9120    1.5771    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1921    1.9807    0.0000 N   0  0  0  0  0  0           0  0  0
   19.5859    1.4207    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2424    0.0970    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9115   -0.6586    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3977   -1.3193    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2172   -1.2304    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0595    0.1919    0.0000 C   0  0  0  0  0  0           0  0  0
   22.5505   -0.4711    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3328   -0.2090    0.0000 N   0  0  0  0  0  0           0  0  0
   23.3253    0.6161    0.0000 N   0  0  3  0  0  0           0  0  0
   22.5383    0.8637    0.0000 C   0  0  0  0  0  0           0  0  0
   23.9862    1.1056    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6590    1.9211    0.0000 O   0  0  0  0  0  0           0  0  0
   16.6789    0.0634    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6783    0.8857    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9658    1.2964    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9671   -0.3484    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9650    2.1187    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8703   -2.2035    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
  7 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDC00161>
6.45967052520913

$$$$

  SciTegic01161211232D

 33 36  0  0  0  0            999 V2000
   -0.3572   -0.4125    0.0000 C   0  0
    0.3572   -0.8250    0.0000 C   0  0
    1.0717   -0.4125    0.0000 C   0  0
    1.7862   -0.8250    0.0000 C   0  0
    1.7862   -1.6500    0.0000 C   0  0
    1.0717   -2.0625    0.0000 C   0  0
    0.3572   -1.6500    0.0000 C   0  0
   -0.3572    0.4125    0.0000 O   0  0
   -1.0717   -0.8250    0.0000 N   0  0
   -1.7862   -0.4125    0.0000 C   0  0
   -2.5006   -0.8250    0.0000 C   0  0
   -3.2151   -0.4125    0.0000 C   0  0
   -3.2151    0.4125    0.0000 C   0  0
   -2.5006    0.8250    0.0000 C   0  0
   -1.7862    0.4125    0.0000 C   0  0
   -3.9296   -0.8250    0.0000 C   0  0
   -4.6441   -1.2375    0.0000 F   0  0
   -4.3421   -0.1105    0.0000 F   0  0
   -3.5171   -1.5395    0.0000 F   0  0
    2.5006   -0.4125    0.0000 N   0  0
    3.2151   -0.8250    0.0000 C   0  0
    3.9296   -0.4125    0.0000 C   0  0
    4.6441   -0.8250    0.0000 C   0  0
    4.6441   -1.6500    0.0000 C   0  0
    3.9296   -2.0625    0.0000 C   0  0
    3.2151   -1.6500    0.0000 N   0  0
    4.6441    1.6500    0.0000 C   0  0
    4.6441    0.8250    0.0000 N   0  0
    3.9296    0.4125    0.0000 C   0  0
    3.2151    0.8250    0.0000 C   0  0
    3.2151    1.6500    0.0000 C   0  0
    3.9296    2.0625    0.0000 N   0  0
    2.5006   -2.0625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 12 16  1  0
  9 10  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 22 29  1  0
 20 21  1  0
  4 20  1  0
  5 33  1  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00161>
8.44369749923271

$$$$

          11280715482D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.9625   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -4.7375    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7167   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5292   -3.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9917    0.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0375   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -0.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5292   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6125   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792    2.4625    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  2  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9 13  2  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12 20  1  0     0  0
 13  8  1  0     0  0
 14  6  2  0     0  0
 15 10  1  0     0  0
 16  3  1  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  7  1  0     0  0
 20 22  1  0     0  0
 21 15  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 21  2  0     0  0
 25 28  1  0     0  0
 26 27  1  0     0  0
 27 15  2  0     0  0
 28 16  1  0     0  0
 29 26  2  0     0  0
 30 24  1  0     0  0
  4  3  2  0     0  0
  9  7  1  0     0  0
 20 23  2  0     0  0
 29 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.72124639904717

><pIC50 value against TTDC00161>
6.59

$$$$

          11290713132D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    2.8985   -3.5416    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8974   -4.3690    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6122   -4.7819    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3286   -4.3685    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3258   -3.5380    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6104   -3.1289    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1826   -4.7809    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4615   -5.1896    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7436   -5.5962    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0356   -5.1739    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6817   -5.5797    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6890   -6.4056    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0271   -6.8239    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7415   -6.4155    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4064   -6.8131    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0438   -4.7799    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0450   -5.6049    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7576   -4.3663    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4727   -4.7777    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4693   -5.6011    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1836   -6.0124    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8984   -5.5987    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8944   -4.7694    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1796   -4.3619    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1845   -6.8374    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1791   -7.6583    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0095   -6.8396    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3595   -6.8392    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1740   -3.5369    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8859   -3.1258    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8824   -2.3044    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1669   -1.8929    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4534   -2.3090    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4554   -3.1366    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0387   -3.1228    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5956   -1.8898    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3113   -2.3002    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5932   -1.0648    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 21 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  1  2  2  0     0  0
 25 28  1  0     0  0
 13 14  2  0     0  0
 24 29  1  0     0  0
 29 30  1  0     0  0
 14  9  1  0     0  0
  2  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
  4 16  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  7  8  3  0     0  0
  5 35  1  0     0  0
 16 17  2  0     0  0
 31 36  1  6     0  0
 36 37  1  0     0  0
 16 18  1  0     0  0
 36 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.98716277529483

><pIC50 value against TTDC00161>
8.30102999566398

$$$$

  SciTegic01161211222D

 32 35  0  0  0  0            999 V2000
   12.7133  -25.3609    0.0000 C   0  0
   12.7120  -26.1886    0.0000 C   0  0
   13.4250  -26.6015    0.0000 C   0  0
   14.1444  -26.1880    0.0000 C   0  0
   14.1413  -25.3569    0.0000 C   0  0
   13.4230  -24.9482    0.0000 C   0  0
   13.4192  -24.1231    0.0000 N   0  0
   14.1317  -23.7072    0.0000 C   0  0
   14.1279  -22.8821    0.0000 O   0  0
   14.8482  -24.1164    0.0000 N   0  0
   15.5608  -23.7006    0.0000 C   0  0
   16.2743  -24.1107    0.0000 C   0  0
   16.9864  -23.6955    0.0000 C   0  0
   16.9830  -22.8697    0.0000 C   0  0
   16.2615  -22.4607    0.0000 C   0  0
   15.5523  -22.8782    0.0000 C   0  0
   13.4237  -27.4231    0.0000 C   0  0
   14.0897  -28.5800    0.0000 S   0  0
   14.1769  -27.7597    0.0000 C   0  0
   13.2825  -28.7505    0.0000 C   0  0
   12.8757  -28.0375    0.0000 C   0  0
   12.0566  -28.0342    0.0000 C   0  0
   11.6433  -28.7433    0.0000 N   0  0
   12.0550  -29.4571    0.0000 C   0  0
   12.8728  -29.4569    0.0000 N   0  0
   11.6469  -27.3179    0.0000 N   0  0
   14.8920  -27.3480    0.0000 C   0  0
   17.7026  -24.1051    0.0000 C   0  0
   15.6059  -27.7615    0.0000 C   0  0
   16.3209  -27.3498    0.0000 C   0  0
   17.0350  -27.7633    0.0000 N   0  0
   16.3220  -26.5248    0.0000 O   0  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 19 27  1  0
  1  2  2  0
 13 28  1  0
 13 14  2  0
 27 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 30 32  2  0
M  END

><pIC50 value against TTDS00008>
7.77

><pIC50 value against TTDC00161>
6.92081875395237

$$$$

          08180812482D 1   1.00000     0.00000     0

 35 41  0     0  0            999 V2000
   18.1859  -20.6979    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1848  -21.5273    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9014  -21.9412    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8996  -20.2840    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6168  -20.6943    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6217  -21.5227    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4111  -21.7742    0.0000 N   0  0  3  0  0  0           0  0  0
   20.4033  -20.4336    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8898  -21.0994    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0400  -20.2557    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7041  -21.0098    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1865  -21.6740    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0072  -21.5903    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8584  -20.1659    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3391  -20.8377    0.0000 C   0  0  0  0  0  0           0  0  0
   24.1265  -20.5881    0.0000 N   0  0  0  0  0  0           0  0  0
   24.1324  -19.7620    0.0000 N   0  0  3  0  0  0           0  0  0
   23.3487  -19.5013    0.0000 C   0  0  0  0  0  0           0  0  0
   24.8050  -19.2807    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7323  -19.6824    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5458  -19.5914    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7106  -18.7897    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9989  -18.3851    0.0000 N   0  0  0  0  0  0           0  0  0
   20.3944  -18.9369    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4639  -18.4481    0.0000 O   0  0  0  0  0  0           0  0  0
   17.4696  -20.2845    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4694  -19.4574    0.0000 O   0  0  0  0  0  0           0  0  0
   16.7558  -20.6982    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9985  -20.3629    0.0000 S   0  0  0  0  0  0           0  0  0
   15.4552  -20.9770    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8613  -21.6908    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6679  -21.5177    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8191  -22.4858    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6461  -22.4883    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0575  -23.2058    0.0000 C   0  0  0  0  0  0           0  0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  5  4  2  0     0  0
 17 19  1  0     0  0
 20 21  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 21  1  0     0  0
 20  8  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  4  1  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 28 29  1  0     0  0
 10 14  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 28  2  0     0  0
 14 15  1  0     0  0
  7 33  1  0     0  0
  3  6  2  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDC00161>
7.58502665202918

$$$$

          05270816392D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -2.9444   -8.3076    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9456   -9.1326    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2349   -9.5443    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2368   -7.8960    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -8.3035    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5157   -9.1326    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7251   -9.3838    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7339   -8.0425    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2457   -8.7098    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4044   -7.2891    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4154   -7.1924    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5769   -6.3828    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1432   -5.9791    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7496   -6.5393    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9072   -7.8633    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5763   -8.6190    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0626   -9.2798    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8822   -9.1909    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7245   -7.7683    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2157   -8.4315    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9981   -8.1693    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9906   -7.3441    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2035   -7.0964    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6515   -6.8545    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3239   -6.0388    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6571   -7.8968    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6577   -7.0743    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3705   -6.6637    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3691   -8.3088    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3712   -5.8412    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4646  -10.1640    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3414  -10.3284    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0838   -5.4305    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.0846   -4.6079    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7958   -5.8423    0.0000 C   0  0  0  0  0  0           0  0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
  7 31  1  0     0  0
 13 14  1  0     0  0
 31 32  1  0     0  0
 14 10  1  0     0  0
 30 33  1  0     0  0
 15 16  2  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDC00161>
7.34678748622466

$$$$

  SciTegic01161211252D

 35 41  0  0  0  0            999 V2000
    0.6634  -14.1173    0.0000 C   0  0
    0.2418  -14.8215    0.0000 C   0  0
    0.6367  -15.5411    0.0000 C   0  0
    1.4616  -15.5566    0.0000 C   0  0
   -0.9902  -14.1096    0.0000 C   0  0
   -0.5827  -14.8294    0.0000 C   0  0
   -5.3458  -13.1375    0.0000 C   0  0
   -5.3458  -13.9625    0.0000 C   0  0
   -4.6338  -14.3708    0.0000 O   0  0
   -3.9218  -13.9625    0.0000 C   0  0
   -3.9218  -13.1375    0.0000 C   0  0
   -4.6338  -12.7208    0.0000 C   0  0
   -3.2079  -14.3760    0.0000 C   0  0
   -3.2123  -15.2011    0.0000 C   0  0
   -2.4993  -15.6145    0.0000 C   0  0
   -2.4983  -13.9640    0.0000 C   0  0
   -1.7847  -14.3737    0.0000 C   0  0
   -1.7799  -15.2075    0.0000 C   0  0
   -0.9851  -15.4602    0.0000 N   0  0
    2.0433  -13.5253    0.0000 C   0  0
    1.4846  -14.1333    0.0000 C   0  0
    1.8915  -14.8525    0.0000 C   0  0
    2.7012  -14.6863    0.0000 N   0  0
    2.7919  -13.8649    0.0000 N   0  0
    3.5089  -13.4568    0.0000 C   0  0
   -0.5714  -13.3982    0.0000 C   0  0
    0.2539  -13.4086    0.0000 C   0  0
    0.5189  -12.6268    0.0000 C   0  0
   -0.1428  -12.1332    0.0000 N   0  0
   -0.8165  -12.6100    0.0000 C   0  0
    1.3067  -12.3818    0.0000 O   0  0
   -0.5768  -16.1771    0.0000 C   0  0
   -0.9935  -16.8891    0.0000 C   0  0
   -1.8185  -16.8843    0.0000 C   0  0
   -0.5852  -17.6060    0.0000 C   0  0
  1 27  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  1  0
  3  4  1  0
  4 22  1  0
 26  5  1  0
  7 12  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  8  9  1  0
 24 25  1  0
 26 27  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  5  6  2  0
 28 31  2  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
 14 15  1  0
 33 34  1  0
 15 18  2  0
 33 35  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00161>
8.52287874528034

$$$$

          11290711592D 1   1.00000     0.00000     0

 40 46  0     0  0            999 V2000
   -0.0597  -15.3086    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0608  -16.1342    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6525  -16.5462    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6507  -14.8968    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3646  -15.3050    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3648  -16.1342    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1536  -16.3902    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1532  -15.0485    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6377  -15.7205    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7986  -14.8802    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4587  -15.6368    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9413  -16.3057    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7624  -16.2259    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4884  -14.2960    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3099  -14.2112    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4832  -13.4039    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7688  -12.9895    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1542  -13.5409    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7726  -14.8972    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2360  -13.0706    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4090  -17.1729    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2145  -17.3430    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7645  -16.7304    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4855  -15.3090    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1920  -14.8975    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4853  -16.1322    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9064  -15.3065    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6179  -14.8940    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3245  -15.3022    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3292  -16.1263    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6191  -16.5404    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9080  -16.1298    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0406  -16.5353    0.0000 S   0  0  0  0  0  0           0  0  0
   -5.0447  -17.3586    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1132  -14.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6211  -14.7926    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1053  -15.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8958  -15.2131    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8975  -14.3831    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5648  -13.9011    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 10 36  1  0     0  0
 27 28  2  0     0  0
 11 12  1  0     0  0
 28 29  1  0     0  0
 12 13  1  0     0  0
 29 30  2  0     0  0
 37 13  1  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 14 15  2  0     0  0
  3  6  2  0     0  0
 33 34  1  0     0  0
 30 33  1  0     0  0
 36 37  1  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 35 36  2  0     0  0
 37 38  2  0     0  0
 38 39  1  0     0  0
 39 35  1  0     0  0
 16 17  1  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.85387196432176

><pIC50 value against TTDC00161>
8.52287874528034

$$$$

  CDK    9/16/09,9:50

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.9711   -3.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872   -3.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -4.4789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -2.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306   -3.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -2.1662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -3.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -4.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -5.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011   -5.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -5.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -4.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878   -2.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0 
 10 11  2  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
 10 14  1  0  0  0  0 
  6  7  2  0  0  0  0 
  4 15  1  0  0  0  0 
  2  3  2  0  0  0  0 
 15 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.49485002168009

><pIC50 value against TTDC00161>
6.46852108295774

$$$$

          08180812492D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -4.5665   -0.3070    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5678   -1.1346    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8548   -1.5476    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8568    0.1057    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.2979    1.3566    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4149    0.9483    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.3112    3.8345    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.2637    2.6096    0.0000 C   0  0  0  0  0  0           0  0  0
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  7  8  2  0     0  0
 16 17  2  0     0  0
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  5  4  2  0     0  0
 20 18  1  0     0  0
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 18 19  2  0     0  0
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 10  5  1  0     0  0
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 22 23  1  0     0  0
 23 24  1  0     0  0
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  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  2  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 10 15  1  0     0  0
 31 32  2  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00161>
6.41341269532825

$$$$

  Mrv0541 04051115152D          

 35 39  0  0  0  0            999 V2000
    0.4677   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  2  0  0  0  0
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 20 21  1  0  0  0  0
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 13 18  2  0  0  0  0
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 25 24  1  0  0  0  0
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M  END

><pIC50 value against TTDS00008>
10.5228787452803

><pIC50 value against TTDC00161>
6.23657200643706

$$$$

  SciTegic01161211222D

 31 34  0  0  0  0            999 V2000
    3.3492   -8.3150    0.0000 C   0  0
    3.3479   -9.1427    0.0000 C   0  0
    4.0609   -9.5555    0.0000 C   0  0
    4.7803   -9.1421    0.0000 C   0  0
    4.7772   -8.3110    0.0000 C   0  0
    4.0590   -7.9021    0.0000 C   0  0
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    6.2419  -10.7156    0.0000 C   0  0
    6.9570  -10.3039    0.0000 O   0  0
    7.6711  -10.7174    0.0000 C   0  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 19 27  1  0
  1  2  2  0
 13 28  1  0
 13 14  2  0
 27 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
M  END

><pIC50 value against TTDS00008>
7.19382002601611

><pIC50 value against TTDC00161>
6.66

$$$$

          11290711592D 1   1.00000     0.00000     0

 38 44  0     0  0            999 V2000
   -0.3797    0.6444    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3809   -0.1811    0.0000 C   0  0  0  0  0  0           0  0  0
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 15 16  1  0     0  0
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 16 20  2  0     0  0
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 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 10 34  1  0     0  0
 27 28  2  0     0  0
 11 12  1  0     0  0
 28 29  1  0     0  0
 12 13  1  0     0  0
 29 30  2  0     0  0
 35 13  1  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 34 35  1  0     0  0
 14 15  2  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 35 36  2  0     0  0
 36 37  1  0     0  0
 37 33  1  0     0  0
  1  2  2  0     0  0
 37 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDC00161>
8.30102999566398

$$$$

          11280715042D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
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  2  1  2  0     0  0
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 15  9  2  0     0  0
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 21 14  1  0     0  0
 22 11  1  0     0  0
 23 14  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 22  2  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
  4  5  2  0     0  0
  7  8  2  0     0  0
 29 28  1  0     0  0
 18 19  2  0     0  0
 27 23  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.04575749056067

><pIC50 value against TTDC00161>
6.2518119729938

$$$$

          11290711592D 1   1.00000     0.00000     0

 37 43  0     0  0            999 V2000
    8.2631  -25.0720    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2619  -25.8975    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9752  -26.3095    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9734  -24.6602    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6870  -25.0684    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6873  -25.8975    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4760  -26.1535    0.0000 N   0  0  3  0  0  0           0  0  0
   10.4755  -24.8120    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9601  -25.4839    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1209  -24.6437    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7810  -25.4001    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2635  -26.0690    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0846  -25.9892    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8109  -24.0595    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6322  -23.9748    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8055  -23.1675    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0912  -22.7532    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4766  -23.3045    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5501  -24.6606    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5582  -22.8343    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7314  -26.9360    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5367  -27.1062    0.0000 C   0  0  3  0  0  0           0  0  0
   12.0868  -26.4937    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8374  -25.0724    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8376  -25.8955    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1245  -24.6609    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0381  -23.8453    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2321  -23.6740    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8212  -24.3886    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3748  -24.9991    0.0000 S   0  0  0  0  0  0           0  0  0
   11.7921  -27.8886    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4352  -23.8886    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9432  -24.5561    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4274  -25.2301    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2178  -24.9765    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2195  -24.1466    0.0000 N   0  0  3  0  0  0           0  0  0
   14.8868  -23.6647    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  2  0     0  0
  5  6  1  0     0  0
 24 26  1  0     0  0
 27 28  1  0     0  0
 10 33  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
 34 13  1  0     0  0
 22 31  1  0     0  0
 33 34  1  0     0  0
  2  3  1  0     0  0
 14 15  2  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
 32 33  2  0     0  0
 34 35  2  0     0  0
 35 36  1  0     0  0
 36 32  1  0     0  0
  8  5  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.15490195998574

><pIC50 value against TTDC00161>
8

$$$$

          11280715532D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.4662  -17.0136    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4652  -17.8409    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1802  -18.2519    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1785  -16.5989    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1762  -15.7738    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8939  -17.0102    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8940  -17.8364    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6800  -18.0905    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1672  -17.4212    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6799  -16.7522    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9335  -15.9672    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7392  -15.8019    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9968  -15.0178    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4431  -14.4028    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6324  -14.5810    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3824  -15.3610    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6958  -13.6175    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5026  -13.4456    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7592  -12.6604    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0569  -14.0590    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5661  -12.4885    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1123  -13.1023    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9186  -12.9309    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1758  -12.1449    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167  -11.5302    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8126  -11.7047    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4726  -13.5407    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0524  -14.1199    0.0000 F   0  0  0  0  0  0           0  0  0
    8.8734  -14.1103    0.0000 F   0  0  0  0  0  0           0  0  0
   10.0769  -12.9805    0.0000 F   0  0  0  0  0  0           0  0  0
  3  7  2  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  6  4  2  0     0  0
 14 17  1  0     0  0
  4  1  1  0     0  0
 17 18  1  0     0  0
  7  8  1  0     0  0
 18 19  1  0     0  0
  8  9  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  6  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  4  5  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  6  7  1  0     0  0
 23 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 27 29  1  0     0  0
 13 14  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00161>
7.55284196865778

$$$$

  CDK    9/16/09,9:50

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.0039    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431    1.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366    1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717    2.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    2.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2166    2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400    2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    2.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    2.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3840    3.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6766    3.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9525    3.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879    2.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    0.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571    0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8771    0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1598    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
 10 11  2  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
 10 14  1  0  0  0  0 
  6  7  2  0  0  0  0 
  4 15  1  0  0  0  0 
  2  3  2  0  0  0  0 
 15 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.0087739243075

><pIC50 value against TTDC00161>
6.43179827593301

$$$$

  SciTegic01161211242D

 35 39  0  0  0  0            999 V2000
   -0.3572   -0.8250    0.0000 C   0  0
   -0.3572    0.0000    0.0000 N   0  0
    0.3572    0.4125    0.0000 C   0  0
    1.0717    0.0000    0.0000 C   0  0
    1.0717   -0.8250    0.0000 C   0  0
    1.7862   -1.2375    0.0000 C   0  0
    1.7862   -2.0625    0.0000 C   0  0
    1.0717   -2.4750    0.0000 C   0  0
    0.3572   -2.0625    0.0000 C   0  0
    0.3572   -1.2375    0.0000 C   0  0
   -1.0717   -1.2375    0.0000 N   0  0
    2.5006   -0.8250    0.0000 N   0  0
    3.2151   -1.2375    0.0000 C   0  0
    3.9296   -0.8250    0.0000 C   0  0
    4.6441   -1.2375    0.0000 C   0  0
    4.6441   -2.0625    0.0000 C   0  0
    3.9296   -2.4750    0.0000 C   0  0
    3.2151   -2.0625    0.0000 N   0  0
    4.6441    1.2375    0.0000 C   0  0
    4.6441    0.4125    0.0000 N   0  0
    3.9296    0.0000    0.0000 C   0  0
    3.2151    0.4125    0.0000 C   0  0
    3.2151    1.2375    0.0000 C   0  0
    3.9296    1.6500    0.0000 N   0  0
    2.5006    1.6500    0.0000 N   0  0
    2.5006    2.4750    0.0000 C   0  0
    2.5006   -2.4750    0.0000 C   0  0
   -1.7862   -0.8250    0.0000 C   0  0
   -2.5006   -1.2375    0.0000 C   0  0
   -3.2151   -0.8250    0.0000 C   0  0
   -3.2151    0.0000    0.0000 C   0  0
   -2.5006    0.4125    0.0000 C   0  0
   -1.7862    0.0000    0.0000 C   0  0
   -3.9296   -1.2375    0.0000 C   0  0
   -4.6441   -1.6500    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
  1 11  1  0
  6 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 25 26  1  0
 23 25  1  0
 14 21  1  0
 12 13  1  0
  7 27  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 28 33  2  0
 34 35  3  0
 30 34  1  0
 11 28  1  0
M  END

><pIC50 value against TTDS00008>
6.3767507096021

><pIC50 value against TTDC00161>
8.09151498112135

$$$$

          11280715042D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    4.5375   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -8.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -9.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1792   -8.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6542   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4417   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -9.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6000   -9.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4792   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -6.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -8.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -8.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -9.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167  -10.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12  8  1  0     0  0
 13  5  1  0     0  0
 14 26  1  0     0  0
 15 19  1  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18  6  1  0     0  0
 19 21  2  0     0  0
 20 16  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
 23 11  1  0     0  0
 24 11  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 27 13  1  0     0  0
 28 13  1  0     0  0
 29 22  2  0     0  0
 30 22  1  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 33 30  2  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
  4  5  1  0     0  0
 12  7  2  0     0  0
 20 19  1  0     0  0
 32 31  1  0     0  0
 25 14  1  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.43415218132648

><pIC50 value against TTDC00161>
5.99139982823808

$$$$

          11280715472D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    0.0542   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9208   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -4.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6375   -3.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1625   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6375   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -0.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6417   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -2.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5292   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0625    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  4  2  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12 16  1  0     0  0
 13 12  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
 18 10  1  0     0  0
 19 10  2  0     0  0
 20  6  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
 23 18  2  0     0  0
 24 21  1  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 24  1  0     0  0
  4  3  1  0     0  0
 21 23  1  0     0  0
 11  8  2  0     0  0
 12 17  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.46

><pIC50 value against TTDC00161>
6.22184874961636

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.7417   -9.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -9.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8167   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -9.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -8.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9917   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -9.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9917   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -7.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -9.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125  -10.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 11  1  0     0  0
  9 12  1  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
 12 18  1  0     0  0
 13  4  1  0     0  0
 14  9  2  0     0  0
 15 22  1  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18 26  2  0     0  0
 19 25  1  0     0  0
 20  7  1  0     0  0
 21 15  1  0     0  0
 22 24  2  0     0  0
 23  9  1  0     0  0
 24 17  1  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27 16  2  0     0  0
 28 13  1  0     0  0
 29 13  1  0     0  0
  3  5  2  0     0  0
  7  8  2  0     0  0
 22 27  1  0     0  0
 12 19  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.16178077809237

><pIC50 value against TTDC00161>
6.36653154442041

$$$$

  SciTegic01161211233D

 27 31  0  0  0  0            999 V2000
    8.9253   -5.9052    0.0000 C   0  0
    8.9241   -6.7334    0.0000 C   0  0
    9.6397   -7.1467    0.0000 C   0  0
   10.3569   -6.7330    0.0000 C   0  0
   10.3540   -5.9015    0.0000 C   0  0
    9.6379   -5.4919    0.0000 C   0  0
   11.0677   -5.4858    0.0000 C   0  0
   11.8272   -5.8183    0.0000 N   0  0
   11.1548   -4.6635    0.0000 S   0  0
   11.9620   -4.4886    0.0000 C   0  0
   12.3751   -5.2011    0.0000 C   0  0
   13.1942   -5.1995    0.0000 C   0  0
   13.6062   -4.4870    0.0000 C   0  0
   13.1930   -3.7746    0.0000 C   0  0
   12.3677   -3.7746    0.0000 C   0  0
    8.2085   -7.1458    0.0000 N   0  0
    7.4937   -6.7323    0.0000 C   0  0
    7.4947   -5.9065    0.0000 N   0  0
    6.7806   -5.4930    0.0000 C   0  0
    6.0641   -5.9055    0.0000 N   0  0
    6.7807   -7.1453    0.0000 C   0  0
    6.0666   -6.7365    0.0000 C   0  0
    5.4571   -7.2893    0.0000 N   0  0
    5.7944   -8.0399    0.0000 C   0  0
    6.6125   -7.9508    0.0000 N   0  0
    9.6354   -4.6669    0.0000 O   0  0
   10.3486   -4.2522    0.0000 C   0  0
  1  2  2  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
 21 22  2  0
  9  7  1  0
 10 11  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
  6 26  1  0
  6  1  1  0
 26 27  1  0
M  END

><pIC50 value against TTDS00008>
5.03621217265444

><pIC50 value against TTDC00161>
5.88605664769316

$$$$

          05270816392D 1   1.00000     0.00000     0

 32 37  0     0  0            999 V2000
   14.8153  -15.4793    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8140  -16.3043    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5248  -16.7159    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5228  -15.0679    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2386  -15.4753    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2438  -16.3043    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0338  -16.5556    0.0000 N   0  0  0  0  0  0           0  0  0
   17.0255  -15.2144    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5136  -15.8815    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3549  -14.4610    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1745  -14.3643    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3360  -13.5550    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6160  -13.1513    0.0000 N   0  0  0  0  0  0           0  0  0
   17.0098  -13.7113    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6663  -15.0351    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3354  -15.7907    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8216  -16.4515    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6412  -16.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4835  -14.9402    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9745  -15.6032    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7568  -15.3411    0.0000 N   0  0  0  0  0  0           0  0  0
   20.7493  -14.5160    0.0000 N   0  0  3  0  0  0           0  0  0
   19.9623  -14.2684    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4102  -14.0265    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0829  -13.2110    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1027  -15.0687    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1020  -14.2463    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3895  -13.8357    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3887  -13.0133    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3908  -15.4805    0.0000 C   0  0  3  0  0  0           0  0  0
   13.3916  -16.3029    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6783  -15.0699    0.0000 C   0  0  0  0  0  0           0  0  0
 14 10  1  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 12  1  0     0  0
 26 30  1  0     0  0
 12 13  1  0     0  0
 30 31  1  0     0  0
 13 14  1  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00161>
6.57839607313017

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    1.9786  -15.1468    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2637  -15.5589    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2650  -16.3831    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9809  -16.7950    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6969  -16.3766    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6920  -15.5538    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9767  -14.3218    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6902  -13.9076    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2613  -13.9109    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2594  -13.0859    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3098   -9.3791    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3109  -10.2065    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5961  -10.6194    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8797  -10.2060    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8825   -9.3755    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5979   -8.9664    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5944  -11.4422    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3106  -11.8539    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3112  -12.6781    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5963  -13.0916    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8793  -12.6749    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8823  -11.8520    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1689  -11.4377    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5466  -11.8484    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5451  -12.6719    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9742  -12.6682    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9695  -11.8390    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542  -11.4321    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2482  -10.6071    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0243   -8.9668    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0245   -8.1418    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5512  -16.7967    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1639  -16.3853    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8833  -15.9708    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.5755  -17.1003    0.0000 F   0  0  0  0  0  0           0  0  0
    0.2523  -15.6730    0.0000 F   0  0  0  0  0  0           0  0  0
  7  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 13 17  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
  6  1  1  0     0  0
 24 25  2  0     0  0
 25 10  1  0     0  0
 12 13  1  0     0  0
 10 26  2  0     0  0
  1  2  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
 28 24  1  0     0  0
  1  7  1  0     0  0
 28 29  1  0     0  0
 14 15  1  0     0  0
 11 30  1  0     0  0
  3  4  2  0     0  0
 30 31  1  0     0  0
 15 16  2  0     0  0
  3 32  1  0     0  0
 16 11  1  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  1  0     0  0
 33 35  1  0     0  0
 17 18  2  0     0  0
 33 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.35457773065091

><pIC50 value against TTDC00161>
8.09691001300806

$$$$

  Mrv0541 04051115152D          

 39 43  0  0  0  0            999 V2000
   -0.1975   -0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -0.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -0.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -1.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -3.0213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -2.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587   -2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -3.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -2.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -3.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -4.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -4.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541   -5.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    2.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    4.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    4.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    4.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    4.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    5.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    5.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    5.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  8  5  1  0  0  0  0
  6  7  2  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 25  2  0  0  0  0
 20 29  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 39 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.46852108295774

><pIC50 value against TTDC00161>
7.60205999132796

$$$$

  SciTegic01161211252D

 36 42  0  0  0  0            999 V2000
    1.1718   -5.5715    0.0000 C   0  0
    0.7502   -6.2757    0.0000 C   0  0
    1.1451   -6.9953    0.0000 C   0  0
    1.9699   -7.0107    0.0000 C   0  0
   -0.4818   -5.5637    0.0000 C   0  0
   -0.0744   -6.2836    0.0000 C   0  0
   -4.8375   -4.5917    0.0000 C   0  0
   -4.8375   -5.4167    0.0000 C   0  0
   -4.1255   -5.8250    0.0000 O   0  0
   -3.4135   -5.4167    0.0000 C   0  0
   -3.4135   -4.5917    0.0000 C   0  0
   -4.1255   -4.1750    0.0000 C   0  0
   -2.6996   -5.8302    0.0000 C   0  0
   -2.7040   -6.6552    0.0000 C   0  0
   -1.9909   -7.0687    0.0000 C   0  0
   -1.9900   -5.4182    0.0000 C   0  0
   -1.2763   -5.8279    0.0000 C   0  0
   -1.2716   -6.6616    0.0000 C   0  0
   -0.4763   -6.9134    0.0000 N   0  0
    2.5516   -4.9795    0.0000 C   0  0
    1.9930   -5.5875    0.0000 C   0  0
    2.3999   -6.3067    0.0000 C   0  0
    3.2095   -6.1404    0.0000 N   0  0
    3.3003   -5.3191    0.0000 N   0  0
    4.0172   -4.9110    0.0000 C   0  0
   -0.0631   -4.8524    0.0000 C   0  0
    0.7623   -4.8627    0.0000 C   0  0
    1.0272   -4.0810    0.0000 C   0  0
    0.3656   -3.5874    0.0000 N   0  0
   -0.3082   -4.0642    0.0000 C   0  0
    1.8150   -3.8360    0.0000 O   0  0
   -0.0579   -7.6245    0.0000 C   0  0
   -0.4644   -8.3423    0.0000 C   0  0
   -1.2894   -8.3492    0.0000 O   0  0
   -1.6960   -9.0670    0.0000 C   0  0
   -2.5209   -9.0739    0.0000 C   0  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  1  0
  3  4  1  0
  4 22  1  0
 26  5  1  0
  7 12  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  8  9  1  0
 24 25  1  0
 26 27  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  5  6  2  0
 28 31  2  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
 14 15  1  0
 33 34  1  0
 15 18  2  0
 34 35  1  0
  1 27  1  0
 35 36  1  0
M  END

><pIC50 value against TTDS00008>
7.65757731917779

><pIC50 value against TTDC00161>
7.76955107862173

$$$$

          11280715042D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    4.8417   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -8.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1792   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -9.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917   -8.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -9.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5000   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -6.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -8.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250  -10.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12 17  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  5  1  0     0  0
 16  6  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 12  1  0     0  0
 21 15  1  0     0  0
 22 11  1  0     0  0
 23 11  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 28  2  0     0  0
  5  4  1  0     0  0
  7 10  2  0     0  0
 17 19  2  0     0  0
 26 27  1  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.96657624451305

><pIC50 value against TTDC00161>
6.44369749923271

$$$$

          05270816392D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
    6.8260  -22.8972    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8247  -23.7229    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5361  -24.1349    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5341  -22.4853    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2507  -22.8932    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2558  -23.7229    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0469  -23.9742    0.0000 N   0  0  3  0  0  0           0  0  0
    9.0382  -22.6320    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5268  -23.2998    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3680  -21.8779    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1884  -21.7813    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3498  -20.9711    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292  -20.5671    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0225  -21.1277    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6805  -22.4526    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3493  -23.2089    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8360  -23.8702    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6562  -23.7812    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4984  -22.3576    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9899  -23.0212    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7729  -22.7588    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7654  -21.9330    0.0000 N   0  0  3  0  0  0           0  0  0
   11.9777  -21.6851    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4269  -21.4431    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0976  -20.6268    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1128  -22.4862    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1120  -21.6631    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3989  -21.2521    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4003  -22.8984    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3982  -20.4290    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3077  -24.7550    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7620  -25.3713    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0228  -26.1519    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9554  -25.2068    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1107  -20.0168    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1100  -19.1936    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8239  -20.4278    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
  7 31  1  0     0  0
 13 14  1  0     0  0
 31 32  1  0     0  0
 14 10  1  0     0  0
 32 33  1  0     0  0
 15 16  2  0     0  0
 32 34  1  0     0  0
  6  7  1  0     0  0
 30 35  1  0     0  0
  7  9  1  0     0  0
 35 36  1  0     0  0
  8  5  1  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.0268721464003

><pIC50 value against TTDC00161>
7.63827216398241

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   19.3236  -10.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3224  -10.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0372  -11.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0354   -9.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7508  -10.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7516  -10.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4669  -11.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1819  -10.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1771  -10.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4612   -9.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6076  -11.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8935  -10.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4569   -8.7905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1691   -8.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8812   -8.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5930   -8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5890   -7.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8674   -7.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1585   -7.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2993   -7.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0552   -7.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3801   -6.3079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.1859   -6.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6025   -6.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4270   -6.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8359   -6.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4142   -5.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5911   -5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1787  -11.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4645  -10.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7497  -11.2703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414  -10.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3287  -11.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3238  -12.0872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0378  -12.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7567  -12.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074  -12.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8196   -4.6888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.6090   -9.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6088   -8.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
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 10 13  1  0  0  0  0 
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 12 29  1  0  0  0  0 
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 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
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 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
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  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 27 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.60205999132796

><pIC50 value against TTDC00161>
6.38721614328026

$$$$

  Mrv0541 04051115152D          

 36 40  0  0  0  0            999 V2000
   -1.6702    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -1.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2671    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327    0.8392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552   -0.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398   -0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  8  1  0  0  0  0
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 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
  4  5  2  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  5 29  1  0  0  0  0
  6 22  1  0  0  0  0
 30 29  1  0  0  0  0
 35 30  1  1  0  0  0
 35 31  1  0  0  0  0
 34 35  1  0  0  0  0
 36 31  1  0  0  0  0
 32 31  1  0  0  0  0
 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
8.55284196865778

><pIC50 value against TTDC00161>
5.49757288001557

$$$$

          11290713132D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    3.2444   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2432   -3.2648    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9581   -3.6777    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6745   -3.2644    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6716   -2.4338    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9563   -2.0247    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5285   -3.6768    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8091   -4.0886    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0929   -4.4982    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3832   -4.0790    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3323   -4.4880    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3360   -5.3139    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3817   -5.7290    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0944   -5.3177    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0516   -5.7245    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3896   -3.6757    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3909   -4.5007    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1034   -3.2621    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8186   -3.6735    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8152   -4.4969    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.2403   -3.6653    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.5250   -6.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3554   -5.7355    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7054   -5.7350    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5199   -2.4327    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2318   -2.0217    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2282   -1.2003    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5128   -0.7887    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7993   -1.2048    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8012   -2.0325    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3846   -2.0186    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5104    0.0363    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2236    0.4491    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7947    0.4450    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 21 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
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  1  2  2  0     0  0
 25 28  1  0     0  0
 13 14  2  0     0  0
 24 29  1  0     0  0
 29 30  1  0     0  0
 14  9  1  0     0  0
  2  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
  4 16  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  7  8  3  0     0  0
  5 35  1  0     0  0
 16 17  2  0     0  0
 32 36  1  0     0  0
 36 37  1  0     0  0
 16 18  1  0     0  0
 36 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.76955107862173

><pIC50 value against TTDC00161>
6.20760831050175

$$$$

          08180812482D 1   1.00000     0.00000     0

 46 50  0     0  0            999 V2000
    7.3109    1.6183    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0247    1.2054    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7378    1.6190    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7363    2.4449    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0157    2.8556    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3055    2.4396    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5884    2.8476    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4531    1.2078    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4547    0.3827    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1669    1.6218    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8822    1.2106    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8791    0.3870    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5936   -0.0241    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3082    0.3899    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.5890    1.6266    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0163    1.6357    0.0000 C   0  0  3  0  0  0           0  0  0
   13.7273    2.0446    0.0000 F   0  0  0  0  0  0           0  0  0
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   11.5831    2.4516    0.0000 F   0  0  0  0  0  0           0  0  0
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    0.8861    1.1847    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8923    0.3554    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6083   -0.0503    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1676    1.5949    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1650    2.4209    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5478    2.8294    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2624    2.4164    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2598    1.5904    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5426    1.1773    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9777    2.8277    0.0000 C   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 11 12  2  0     0  0
 23 25  2  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 28 29  2  0     0  0
 29 23  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 27 31  1  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 30 33  1  0     0  0
 16 11  1  0     0  0
 16 34  1  0     0  0
  3  8  1  0     0  0
 32 35  2  0     0  0
 15 17  1  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
  8  9  2  0     0  0
 38 39  2  0     0  0
 39 32  1  0     0  0
 40 41  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  8 10  1  0     0  0
  1 21  1  0     0  0
  2  3  1  0     0  0
 40 45  1  0     0  0
 41 42  1  0     0  0
 42 43  1  0     0  0
 43 44  1  0     0  0
 44 45  1  0     0  0
 37 40  1  0     0  0
 21 22  1  0     0  0
 43 46  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.59345981956605

><pIC50 value against TTDC00161>
5.46344155742847

$$$$

  SciTegic01161211262D

 36 42  0  0  0  0            999 V2000
   10.5759  -14.8131    0.0000 C   0  0
   10.1543  -15.5174    0.0000 C   0  0
   10.5492  -16.2369    0.0000 C   0  0
   11.3741  -16.2524    0.0000 C   0  0
    8.9223  -14.8054    0.0000 C   0  0
    9.3298  -15.5252    0.0000 C   0  0
    4.5667  -13.8333    0.0000 C   0  0
    4.5667  -14.6583    0.0000 C   0  0
    5.2787  -15.0667    0.0000 O   0  0
    5.9907  -14.6583    0.0000 C   0  0
    5.9907  -13.8333    0.0000 C   0  0
    5.2787  -13.4167    0.0000 C   0  0
    6.7046  -15.0719    0.0000 C   0  0
    6.7002  -15.8969    0.0000 C   0  0
    7.4132  -16.3104    0.0000 C   0  0
    7.4142  -14.6599    0.0000 C   0  0
    8.1278  -15.0696    0.0000 C   0  0
    8.1326  -15.9033    0.0000 C   0  0
    8.9274  -16.1560    0.0000 N   0  0
   11.9558  -14.2211    0.0000 C   0  0
   11.3971  -14.8291    0.0000 C   0  0
   11.8040  -15.5483    0.0000 C   0  0
   12.6137  -15.3821    0.0000 N   0  0
   12.7044  -14.5607    0.0000 N   0  0
   13.4214  -14.1526    0.0000 C   0  0
    9.3411  -14.0940    0.0000 C   0  0
   10.1664  -14.1044    0.0000 C   0  0
   10.4314  -13.3226    0.0000 C   0  0
    9.7697  -12.8291    0.0000 N   0  0
    9.0960  -13.3059    0.0000 C   0  0
   11.2192  -13.0776    0.0000 O   0  0
    9.3357  -16.8729    0.0000 C   0  0
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    8.0940  -17.5801    0.0000 C   0  0
    7.6774  -18.2922    0.0000 C   0  0
    7.6857  -16.8633    0.0000 C   0  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  1  0
  3  4  1  0
  4 22  1  0
 26  5  1  0
  7 12  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  8  9  1  0
 24 25  1  0
 26 27  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  5  6  2  0
 28 31  2  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
 14 15  1  0
 33 34  1  0
 15 18  2  0
 34 35  1  0
  1 27  1  0
 34 36  1  0
M  END

><pIC50 value against TTDS00008>
7.11350927482752

><pIC50 value against TTDC00161>
7.67778070526608

$$$$

          02060813462D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    7.7901   -3.8179    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7887   -4.6455    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5018   -5.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2210   -4.6450    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2180   -3.8139    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4998   -3.4050    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9359   -5.0568    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6500   -4.6436    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3648   -5.0555    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6493   -3.8186    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0789   -4.6423    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7893   -5.0568    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5029   -4.6444    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5027   -3.8184    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7827   -3.4068    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0721   -3.8216    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2161   -3.4044    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9316   -3.8152    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9314   -4.6396    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6460   -5.0504    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6408   -3.3999    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3559   -3.8070    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3584   -4.6335    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1452   -4.8867    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6292   -4.2166    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1413   -3.5494    0.0000 N   0  0  0  0  0  0           0  0  0
   18.4542   -4.2142    0.0000 N   0  0  0  0  0  0           0  0  0
   18.8688   -4.9274    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6938   -4.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   18.4584   -5.6431    0.0000 O   0  0  0  0  0  0           0  0  0
   18.8729   -6.3563    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4959   -2.5800    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4883   -1.7509    0.0000 F   0  0  0  0  0  0           0  0  0
    9.3209   -2.5743    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6709   -2.5900    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5003   -5.8833    0.0000 Cl  0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 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  2  0     0  0
  4  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
  6 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 32 34  1  0     0  0
  7  8  1  0     0  0
 32 35  1  0     0  0
 14 17  1  0     0  0
  3 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.48148606012211

><pIC50 value against TTDC00161>
8.20065945054642

$$$$

  SciTegic01161211252D

 32 38  0  0  0  0            999 V2000
   10.4134    1.0535    0.0000 C   0  0
    9.9918    0.3493    0.0000 C   0  0
   10.3867   -0.3703    0.0000 C   0  0
   11.2116   -0.3857    0.0000 C   0  0
    8.7598    1.0613    0.0000 C   0  0
    9.1673    0.3414    0.0000 C   0  0
    4.4042    2.0333    0.0000 C   0  0
    4.4042    1.2083    0.0000 C   0  0
    5.1162    0.8000    0.0000 O   0  0
    5.8282    1.2083    0.0000 C   0  0
    5.8282    2.0333    0.0000 C   0  0
    5.1162    2.4500    0.0000 C   0  0
    6.5421    0.7948    0.0000 C   0  0
    6.5377   -0.0302    0.0000 C   0  0
    7.2507   -0.4437    0.0000 C   0  0
    7.2517    1.2068    0.0000 C   0  0
    7.9653    0.7971    0.0000 C   0  0
    7.9701   -0.0366    0.0000 C   0  0
    8.7645   -0.2898    0.0000 N   0  0
   11.7933    1.6455    0.0000 C   0  0
   11.2346    1.0375    0.0000 C   0  0
   11.6415    0.3183    0.0000 C   0  0
   12.4512    0.4846    0.0000 N   0  0
   12.5419    1.3059    0.0000 N   0  0
   13.2589    1.7140    0.0000 C   0  0
    9.1786    1.7726    0.0000 C   0  0
   10.0039    1.7623    0.0000 C   0  0
   10.2689    2.5440    0.0000 C   0  0
    9.6072    3.0376    0.0000 N   0  0
    8.9335    2.5608    0.0000 C   0  0
   11.0567    2.7890    0.0000 O   0  0
    9.0452   -1.0655    0.0000 C   0  0
  6  2  1  0
 14 15  1  0
 15 18  2  0
  1 27  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  1  0
  3  4  1  0
  4 22  1  0
 26  5  1  0
  7 12  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  8  9  1  0
 24 25  1  0
 26 27  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  5  6  2  0
 28 31  2  0
 13 14  2  0
 19 32  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00161>
7.38721614328026

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    8.6786   -4.4551    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9637   -4.8672    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9650   -5.6915    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6809   -6.1033    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3969   -5.6850    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3920   -4.8621    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2512   -6.1050    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5361   -5.6936    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2525   -6.9300    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6767   -3.6301    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3902   -3.2160    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9613   -3.2192    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9594   -2.3942    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3902    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3891    0.4852    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1039    0.0723    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8203    0.4856    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8175    1.3162    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1021    1.7253    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1056   -0.7505    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3894   -1.1622    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3888   -1.9865    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1037   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8207   -1.9832    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8177   -1.1603    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5311   -0.7460    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2466   -1.1568    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2451   -1.9803    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6742   -1.9765    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6695   -1.1473    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -0.7404    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6757    1.7249    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6755    2.5499    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3909   -2.3851    0.0000 Cl  0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  5  1  0     0  0
  1 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  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 16 20  1  0     0  0
  6  1  1  0     0  0
 25 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  2  0     0  0
 28 13  1  0     0  0
  3  7  1  0     0  0
 13 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  3  4  2  0     0  0
 30 31  2  0     0  0
 31 27  1  0     0  0
 15 16  1  0     0  0
 14 32  1  0     0  0
  7  8  1  0     0  0
 32 33  1  0     0  0
 16 17  2  0     0  0
 29 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDC00161>
8.22184874961636

$$$$

  SciTegic01161211252D

 35 40  0  0  0  0            999 V2000
   -2.4954  -15.1856    0.0000 C   0  0
   -2.4966  -16.0152    0.0000 C   0  0
   -1.7800  -16.4290    0.0000 C   0  0
   -1.0616  -16.0147    0.0000 N   0  0
   -1.0645  -15.1820    0.0000 C   0  0
   -1.7818  -14.7717    0.0000 C   0  0
   -0.3497  -14.7657    0.0000 O   0  0
    0.3682  -15.1766    0.0000 C   0  0
    0.3680  -16.0013    0.0000 C   0  0
    1.0850  -16.4122    0.0000 C   0  0
    1.8008  -15.9958    0.0000 C   0  0
    1.0773  -14.7574    0.0000 C   0  0
    1.7931  -15.1647    0.0000 C   0  0
    2.5017  -14.7486    0.0000 C   0  0
    2.4956  -13.9253    0.0000 C   0  0
    1.7753  -13.5198    0.0000 C   0  0
    1.0696  -13.9383    0.0000 C   0  0
   -1.7871  -13.9474    0.0000 C   0  0
   -1.0703  -13.5324    0.0000 C   0  0
   -1.0724  -12.7059    0.0000 C   0  0
   -1.7906  -12.2937    0.0000 N   0  0
   -2.5080  -12.7138    0.0000 C   0  0
   -2.5024  -13.5389    0.0000 N   0  0
    2.5197  -16.4049    0.0000 N   0  0
    3.3004  -16.1340    0.0000 C   0  0
    3.9812  -16.6038    0.0000 N   0  0
    3.5427  -15.3394    0.0000 N   0  0
    4.3696  -15.3229    0.0000 C   0  0
    4.6359  -16.1024    0.0000 C   0  0
    5.4424  -16.2600    0.0000 C   0  0
    5.9834  -15.6393    0.0000 C   0  0
    5.7123  -14.8582    0.0000 C   0  0
    4.9065  -14.7043    0.0000 C   0  0
   -3.2271  -12.3049    0.0000 N   0  0
   -3.9407  -12.7231    0.0000 C   0  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
 25 26  1  0
  5  6  2  0
  6  1  1  0
 26 29  1  0
 28 27  1  0
 27 25  2  0
 12 13  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 33 28  1  0
 15 16  2  0
 22 34  1  0
  7  8  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
5.86012091359876

><pIC50 value against TTDC00161>
9

$$$$

          11280715482D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.0917   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -6.2792    0.0000 S   0  0  0  0  0  0           0  0  0
    5.8500   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -6.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6667   -5.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1292   -0.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1667   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6667   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -2.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9375   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -7.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -7.7625    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  2  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9 13  2  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12 20  1  0     0  0
 13  8  1  0     0  0
 14  3  1  0     0  0
 15  6  2  0     0  0
 16 10  1  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  7  1  0     0  0
 20 23  1  0     0  0
 21 16  1  0     0  0
 22 14  1  0     0  0
 23 18  2  0     0  0
 24 17  1  0     0  0
 25 21  2  0     0  0
 26 27  1  0     0  0
 27 16  2  0     0  0
 28 26  2  0     0  0
 29 25  1  0     0  0
 30 22  2  0     0  0
 31 22  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  4  3  2  0     0  0
  9  7  1  0     0  0
 20 24  2  0     0  0
 33 34  2  0     0  0
 28 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.55284196865778

><pIC50 value against TTDC00161>
6.06

$$$$

          08180812492D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
   16.5122   -8.8962    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5109   -9.7238    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2239  -10.1367    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9432   -9.7233    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9400   -8.8922    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2219   -8.4834    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2179   -7.6584    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2225  -10.9617    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9362  -11.3754    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9349  -12.2004    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2206  -12.6076    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2188  -13.4319    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9332  -13.8464    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6507  -13.4306    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6488  -12.6079    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5035  -13.8429    0.0000 C   0  0  3  0  0  0           0  0  0
   15.7850  -14.2496    0.0000 F   0  0  0  0  0  0           0  0  0
   16.9121  -14.5596    0.0000 F   0  0  0  0  0  0           0  0  0
   16.0953  -13.1260    0.0000 F   0  0  0  0  0  0           0  0  0
   15.7973   -8.4843    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7982   -7.6546    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0870   -8.8933    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3691   -7.6559    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0832   -7.2467    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0849   -6.4255    0.0000 C   0  0  0  0  0  0           0  0  0
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   13.6583   -6.4267    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.5225   -7.6639    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2328   -7.2484    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0894   -7.6665    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3739   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6628   -7.6653    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6612   -8.4907    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3768   -8.9032    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0940   -8.4902    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9465   -8.9028    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6515  -10.9640    0.0000 O   0  0  0  0  0  0           0  0  0
 20 21  1  0     0  0
 21 24  1  0     0  0
  2  3  1  0     0  0
 22 20  2  0     0  0
 10 11  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 28 23  2  0     0  0
 13 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  2  0     0  0
 12 16  1  0     0  0
 33 34  1  0     0  0
  3  8  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 36 37  1  0     0  0
 16 17  1  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 36 41  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 33 36  1  0     0  0
  1 20  1  0     0  0
 39 42  1  0     0  0
  9 10  1  0     0  0
  9 43  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.61978875828839

><pIC50 value against TTDC00161>
5.00217691925427

$$$$

  Mrv0541 04051115152D          

 21 23  0  0  0  0            999 V2000
   -0.2270   -1.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -1.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -0.1721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.5846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    1.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    3.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -1.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  1  8  1  0  0  0  0
 18  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  9  8  2  0  0  0  0
 11  9  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  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.79588001734407

><pIC50 value against TTDC00161>
5.15490195998574

$$$$

          11280715482D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.0875   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -5.9875    0.0000 S   0  0  0  0  0  0           0  0  0
    5.8417   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -6.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1167   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1625   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -1.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1917    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -3.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7375   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542    0.9125    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2625   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6 13  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9  6  1  0     0  0
 10 14  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 20  1  0     0  0
 14  8  1  0     0  0
 15  6  2  0     0  0
 16 12  1  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  7  1  0     0  0
 20 24  1  0     0  0
 21  4  1  0     0  0
 22 16  1  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 12  2  0     0  0
 26 16  2  0     0  0
 27 25  1  0     0  0
 28 27  2  0     0  0
  4  3  2  0     0  0
 10  7  1  0     0  0
 20 23  2  0     0  0
 28 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.96

><pIC50 value against TTDC00161>
6

$$$$

  SciTegic01161211252D

 36 42  0  0  0  0            999 V2000
    1.3468  -19.7256    0.0000 C   0  0
    0.9252  -20.4299    0.0000 C   0  0
    1.3201  -21.1494    0.0000 C   0  0
    2.1449  -21.1649    0.0000 C   0  0
   -0.3068  -19.7179    0.0000 C   0  0
    0.1006  -20.4377    0.0000 C   0  0
   -4.6625  -18.7458    0.0000 C   0  0
   -4.6625  -19.5708    0.0000 C   0  0
   -3.9505  -19.9792    0.0000 O   0  0
   -3.2385  -19.5708    0.0000 C   0  0
   -3.2385  -18.7458    0.0000 C   0  0
   -3.9505  -18.3292    0.0000 C   0  0
   -2.5246  -19.9844    0.0000 C   0  0
   -2.5290  -20.8094    0.0000 C   0  0
   -1.8159  -21.2229    0.0000 C   0  0
   -1.8150  -19.5724    0.0000 C   0  0
   -1.1013  -19.9821    0.0000 C   0  0
   -1.0966  -20.8158    0.0000 C   0  0
   -0.3018  -21.0685    0.0000 N   0  0
    2.7266  -19.1336    0.0000 C   0  0
    2.1680  -19.7416    0.0000 C   0  0
    2.5749  -20.4608    0.0000 C   0  0
    3.3845  -20.2946    0.0000 N   0  0
    3.4753  -19.4732    0.0000 N   0  0
    4.1922  -19.0651    0.0000 C   0  0
    0.1119  -19.0065    0.0000 C   0  0
    0.9373  -19.0169    0.0000 C   0  0
    1.2022  -18.2351    0.0000 C   0  0
    0.5406  -17.7416    0.0000 N   0  0
   -0.1332  -18.2184    0.0000 C   0  0
    1.9900  -17.9901    0.0000 O   0  0
    0.1065  -21.7854    0.0000 C   0  0
   -0.3101  -22.4975    0.0000 C   0  0
   -1.1351  -22.4926    0.0000 C   0  0
   -1.5518  -23.2047    0.0000 C   0  0
   -2.3768  -23.1999    0.0000 C   0  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  1  0
  3  4  1  0
  4 22  1  0
 26  5  1  0
  7 12  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  8  9  1  0
 24 25  1  0
 26 27  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  5  6  2  0
 28 31  2  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
 14 15  1  0
 33 34  1  0
 15 18  2  0
 34 35  1  0
  1 27  1  0
 35 36  1  0
M  END

><pIC50 value against TTDS00008>
7.2839966563652

><pIC50 value against TTDC00161>
7.10790539730952

$$$$

  SciTegic01161211232D

 29 32  0  0  0  0            999 V2000
   10.7098   -8.5251    0.0000 C   0  0
   10.7085   -9.3526    0.0000 C   0  0
   11.4215   -9.7655    0.0000 C   0  0
   12.1408   -9.3522    0.0000 C   0  0
   12.1376   -8.5210    0.0000 C   0  0
   11.4195   -8.1122    0.0000 C   0  0
   11.4156   -7.2872    0.0000 N   0  0
   12.1281   -6.8714    0.0000 C   0  0
   12.1243   -6.0464    0.0000 O   0  0
   12.8446   -7.2805    0.0000 N   0  0
   13.5570   -6.8647    0.0000 C   0  0
   14.2706   -7.2749    0.0000 C   0  0
   14.9827   -6.8598    0.0000 C   0  0
   14.9792   -6.0339    0.0000 C   0  0
   14.2578   -5.6249    0.0000 C   0  0
   13.5487   -6.0423    0.0000 C   0  0
   15.6989   -7.2693    0.0000 C   0  0
   11.4201  -10.5870    0.0000 C   0  0
   12.0861  -11.7440    0.0000 S   0  0
   12.1733  -10.9236    0.0000 C   0  0
   12.8884  -10.5120    0.0000 C   0  0
   11.2788  -11.9145    0.0000 C   0  0
   10.8721  -11.2014    0.0000 C   0  0
   10.0531  -11.1981    0.0000 C   0  0
    9.6398  -11.9071    0.0000 N   0  0
   10.0515  -12.6209    0.0000 C   0  0
   10.8693  -12.6207    0.0000 N   0  0
    9.6434  -10.4820    0.0000 N   0  0
   14.2510   -4.7999    0.0000 C   0  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 13 17  1  0
 18 23  1  0
  8  9  2  0
  4  5  1  0
 22 19  1  0
 19 20  1  0
 20 18  2  0
  3 18  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
 27 22  2  0
  1  2  2  0
 24 28  1  0
 13 14  2  0
 15 29  1  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDC00161>
6.77

$$$$

          11290713132D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    4.9944   -2.4999    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9933   -3.3273    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7081   -3.7402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4245   -3.3268    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4217   -2.4963    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7063   -2.0872    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2799   -2.0876    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2752   -3.7414    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5584   -4.1498    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -4.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1325   -4.1379    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1284   -5.7880    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417   -5.3777    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1397   -3.7382    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1409   -4.5632    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8535   -3.3246    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5686   -3.7360    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5652   -4.5594    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2795   -4.9707    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9943   -4.5570    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9903   -3.7277    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2755   -3.3202    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2804   -5.7957    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2750   -6.6166    0.0000 F   0  0  0  0  0  0           0  0  0
   10.1054   -5.7979    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4554   -5.7975    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4117   -5.3730    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4163   -4.5470    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7044   -4.1319    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0126   -4.5416    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0131   -5.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6994   -5.7822    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  2  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  8  9  3  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  2  0     0  0
 19 23  1  0     0  0
 11 28  1  0     0  0
 23 24  1  0     0  0
  5  6  2  0     0  0
 23 25  1  0     0  0
 27 12  1  0     0  0
 23 26  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
 13 10  1  0     0  0
 28 29  2  0     0  0
  1  2  2  0     0  0
 29 30  1  0     0  0
  4 14  1  0     0  0
 30 31  2  0     0  0
  1  7  1  0     0  0
 31 32  1  0     0  0
 32 27  2  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00161>
8

$$$$

          11280714572D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
    4.5042   -2.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7167   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7250   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -6.1500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2917   -1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.6792    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4542   -7.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2917   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -5.3250    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1917   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375    1.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2167   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -7.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -0.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917    2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000    2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  2  2  0     0  0
  7  4  2  0     0  0
 14  8  1  6     0  0
  9 13  2  0     0  0
 10  5  1  0     0  0
 11  1  1  1     0  0
 12 24  1  0     0  0
 13  6  1  0     0  0
 14 19  1  0     0  0
 15  8  1  0     0  0
 16  8  1  0     0  0
 17 11  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21 27  1  0     0  0
 22 10  1  0     0  0
 23 10  2  0     0  0
 24 16  1  0     0  0
 25 15  1  0     0  0
 26  7  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 21  1  0     0  0
 31 12  1  0     0  0
 32 30  2  0     0  0
 33 30  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
  4  5  1  0     0  0
 20 14  1  0     0  0
  7  9  1  0     0  0
 29 27  1  0     0  0
 12 25  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.27408836770495

><pIC50 value against TTDC00161>
6.1249387366083

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   -3.4639   -4.3416    0.0000 C   0  0
   -3.4651   -5.1690    0.0000 C   0  0
   -2.7503   -5.5819    0.0000 C   0  0
   -2.0338   -5.1685    0.0000 C   0  0
   -2.0367   -4.3380    0.0000 C   0  0
   -2.7521   -3.9289    0.0000 C   0  0
   -1.3238   -3.9228    0.0000 N   0  0
   -0.6078   -4.3326    0.0000 C   0  0
    0.1052   -3.9174    0.0000 N   0  0
   -0.6046   -5.1576    0.0000 O   0  0
   -4.1785   -3.9293    0.0000 C   0  0
   -4.1787   -3.1043    0.0000 F   0  0
   -4.8929   -4.3420    0.0000 F   0  0
   -4.8958   -3.5167    0.0000 F   0  0
    0.8212   -4.3272    0.0000 C   0  0
    0.8212   -5.1511    0.0000 C   0  0
    1.5363   -5.5608    0.0000 C   0  0
    2.2502   -5.1456    0.0000 C   0  0
    2.2445   -4.3163    0.0000 C   0  0
    1.5287   -3.9103    0.0000 C   0  0
    2.9519   -3.9000    0.0000 C   0  0
    3.6697   -4.3090    0.0000 C   0  0
    3.6526   -2.6590    0.0000 C   0  0
    2.9446   -3.0784    0.0000 N   0  0
    5.1628   -2.8085    0.0000 N   0  0
    4.3750   -3.0661    0.0000 C   0  0
    4.3778   -3.8956    0.0000 N   0  0
    5.1681   -4.1479    0.0000 C   0  0
    5.6512   -3.4736    0.0000 C   0  0
    3.6436   -1.8341    0.0000 N   0  0
    2.9247   -1.4293    0.0000 C   0  0
    2.9158   -0.6044    0.0000 C   0  0
    3.6275   -0.1854    0.0000 C   0  0
    3.6189    0.6388    0.0000 C   0  0
    2.8995    1.0444    0.0000 N   0  0
    2.1872    0.6197    0.0000 C   0  0
    2.1993   -0.2031    0.0000 C   0  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  8 10  2  0
  2  3  1  0
 21 22  2  0
 22 27  1  0
  1 11  1  0
 26 23  1  0
  5  6  2  0
 23 24  2  0
 24 21  1  0
 19 21  1  0
 26 27  1  0
 11 12  1  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 11 14  1  0
 25 26  2  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
  5  7  1  0
 23 30  1  0
  9 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  1  0
 15 16  2  0
 32 33  2  0
  7  8  1  0
 33 34  1  0
 16 17  1  0
 34 35  2  0
 35 36  1  0
 17 18  2  0
 36 37  2  0
 37 32  1  0
M  END

><pIC50 value against TTDS00008>
7.48148606012211

><pIC50 value against TTDC00161>
7.17392519729917

$$$$

          11290713132D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
   -4.2056  -12.8291    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2068  -13.6565    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4919  -14.0694    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7755  -13.6560    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7784  -12.8255    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4937  -12.4164    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0604  -14.0674    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0640  -14.8928    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3497  -15.3041    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6349  -14.8904    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6389  -14.0611    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3537  -13.6535    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3585  -12.8286    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6464  -12.4119    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0672  -12.8209    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7787  -12.4050    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7744  -11.5791    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0525  -11.1710    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6561  -11.5893    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4954  -12.8137    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4998  -13.6387    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2077  -12.3974    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9243  -12.8061    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9266  -13.6302    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6424  -14.0389    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3557  -13.6225    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3486  -12.7933    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6322  -12.3884    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6464  -14.8639    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6417  -15.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4714  -14.8642    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8214  -14.8648    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6245  -11.5634    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3382  -11.1495    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3325  -10.3281    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6160   -9.9184    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9036  -10.3364    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9076  -11.1640    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9216  -14.0684    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.9222  -14.8934    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3488  -16.1291    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0707  -13.6459    0.0000 C   0  0  0  0  0  0           0  0  0
 16 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
 12  7  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 25 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  4  7  1  0     0  0
 29 31  1  0     0  0
 14 15  2  0     0  0
 29 32  1  0     0  0
  3  4  2  0     0  0
 28 33  1  0     0  0
 33 34  1  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 33 38  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
  8  9  1  0     0  0
  2 39  1  0     0  0
 18 19  2  0     0  0
 39 40  1  0     0  0
 19 14  1  0     0  0
  9 41  1  0     0  0
  4  5  1  0     0  0
 15 42  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.58502665202918

><pIC50 value against TTDC00161>
6.41116827440579

$$$$

          11280715532D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    7.4239  -13.1697    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6368  -12.3712    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0094  -13.7553    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4353  -12.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0162  -12.7444    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8147  -12.5267    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0228  -11.7334    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4430  -11.1515    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6468  -11.3657    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3839  -16.7472    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3899  -17.5778    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1053  -17.9843    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0991  -16.3337    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0991  -15.5089    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8217  -16.7432    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8232  -17.5670    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6087  -17.8232    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0924  -17.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6068  -16.4876    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8587  -15.6982    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6658  -15.5321    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9218  -14.7470    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3670  -14.1340    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5536  -14.3106    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3044  -15.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6179  -13.3443    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0657  -10.7858    0.0000 F   0  0  0  0  0  0           0  0  0
   10.3980  -13.1044    0.0000 C   0  0  0  0  0  0           0  0  0
  1  3  2  0     0  0
  2  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 16  2  0     0  0
 15 13  2  0     0  0
 13 10  1  0     0  0
 13 14  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 15  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 23 26  1  0     0  0
 26  1  1  0     0  0
  9 27  1  0     0  0
  1  2  1  0     0  0
  6 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDC00161>
7.72124639904717

$$$$

          11290711592D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -2.1785  -10.1496    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1796  -10.9746    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4668  -11.3863    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4686   -9.7381    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7553  -10.1460    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7551  -10.9746    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0331  -11.2304    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0327   -9.8897    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5169  -10.5612    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6769   -9.7215    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3373  -10.4775    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8195  -11.1460    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6400  -11.0662    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3677   -9.1377    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1885   -9.0531    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3617   -8.2463    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6479   -7.8322    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0337   -8.3832    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8909   -9.7385    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1139   -7.9133    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2884  -12.0124    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0932  -12.1824    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6428  -11.5703    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6032  -10.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6030  -10.9726    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3157   -9.7388    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0280  -10.1503    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.0279  -10.9729    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7405   -9.7392    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9905   -8.9669    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4988   -9.6340    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9826  -10.3076    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7725  -10.0541    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7742   -9.2248    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4411   -8.7432    0.0000 C   0  0  0  0  0  0           0  0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  2  0     0  0
  5  6  1  0     0  0
 24 26  1  0     0  0
 26 27  1  0     0  0
 10 31  1  0     0  0
 27 28  1  0     0  0
 11 12  1  0     0  0
 27 29  1  0     0  0
 31 32  1  0     0  0
 12 13  1  0     0  0
 32 13  1  0     0  0
  2  3  1  0     0  0
 14 15  2  0     0  0
  3  6  2  0     0  0
 30 31  2  0     0  0
 32 33  2  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
  6  7  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDC00161>
7.95860731484177

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    5.2861   -0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2849   -1.1732    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9997   -1.5860    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7162   -1.1727    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7133   -0.3422    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9979    0.0670    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -1.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1401   -1.1719    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8539   -1.5855    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1413   -0.3469    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8564    0.0645    0.0000 C   0  0  0  0  0  0           0  0  0
    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
   10.2831    0.8838    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5642    1.2972    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8526    0.8841    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5629   -1.1778    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.1367    1.2941    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5701   -1.5851    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8560   -1.1720    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8612   -0.3472    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1479    0.0658    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4321   -0.3462    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4341   -1.1754    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1480   -1.5847    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7174    0.0660    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0032   -0.3469    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2885    0.0652    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4258   -0.3477    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1405    0.0644    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8547   -0.3485    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4253   -1.1727    0.0000 C   0  0  0  0  0  0           0  0  0
   -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 TTDS00008>
6.01772876696043

><pIC50 value against TTDC00161>
6.52287874528034

$$$$

          08180812482D 1   1.00000     0.00000     0

 31 36  0     0  0            999 V2000
   11.6393  -14.7908    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6381  -15.6193    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3539  -16.0327    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3521  -14.3774    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0684  -14.7872    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0733  -15.6147    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8618  -15.8658    0.0000 N   0  0  3  0  0  0           0  0  0
   13.8540  -14.5268    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3400  -15.1918    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4889  -14.3492    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1534  -15.1024    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6352  -15.7658    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4548  -15.6822    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3062  -14.2595    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7864  -14.9305    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5728  -14.6811    0.0000 N   0  0  0  0  0  0           0  0  0
   17.5788  -13.8560    0.0000 N   0  0  3  0  0  0           0  0  0
   16.7960  -13.5956    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2506  -13.3753    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1827  -13.7765    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9952  -13.6856    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1598  -12.8848    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4489  -12.4808    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8452  -13.0319    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9122  -12.5436    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9238  -14.3779    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9236  -13.5518    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2108  -14.7911    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2693  -16.5766    0.0000 C   0  0  3  0  0  0           0  0  0
   13.8540  -17.2908    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0954  -16.5791    0.0000 C   0  0  0  0  0  0           0  0  0
 13 15  1  0     0  0
 14 15  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  5  4  2  0     0  0
 17 19  1  0     0  0
 20 21  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 21  1  0     0  0
 20  8  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  4  1  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 10 14  1  0     0  0
  7 29  1  0     0  0
 11 12  1  0     0  0
 29 30  1  0     0  0
 12 13  1  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.1249387366083

><pIC50 value against TTDC00161>
6.13906337929991

$$$$

          11290711592D 1   1.00000     0.00000     0

 39 45  0     0  0            999 V2000
   -0.8081  -14.9428    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8092  -15.7683    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0959  -16.1803    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0977  -14.5309    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6162  -14.9391    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6164  -15.7684    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4052  -16.0244    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4048  -14.6826    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8893  -15.3546    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0502  -14.5144    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7104  -15.2709    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1929  -15.9398    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0140  -15.8600    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7400  -13.9301    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5615  -13.8454    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7348  -13.0380    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0204  -12.6236    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4058  -13.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5210  -14.5313    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4876  -12.7047    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6606  -16.8070    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4661  -16.9771    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0161  -16.3646    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2339  -14.9431    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9404  -14.5317    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2337  -15.7663    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6548  -14.9406    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3663  -14.5281    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0729  -14.9364    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0775  -15.7604    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3675  -16.1746    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6564  -15.7640    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9439  -16.1762    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3648  -13.7591    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8727  -14.4268    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3569  -15.1008    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1474  -14.8472    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1491  -14.0172    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8165  -13.5352    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 10 35  1  0     0  0
 27 28  2  0     0  0
 11 12  1  0     0  0
 28 29  1  0     0  0
 12 13  1  0     0  0
 29 30  2  0     0  0
 36 13  1  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
 35 36  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 34 35  2  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
 15 16  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDC00161>
8.69897000433602

$$$$

          08180812482D 1   1.00000     0.00000     0

 36 42  0     0  0            999 V2000
    7.2787  -23.2223    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2776  -24.0512    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9938  -24.4649    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9920  -22.8088    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7087  -23.2187    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7135  -24.0466    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5025  -24.2980    0.0000 N   0  0  3  0  0  0           0  0  0
    9.4947  -22.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9809  -23.6236    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1303  -22.7804    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7946  -23.5340    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2767  -24.1979    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0968  -24.1141    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9481  -22.6908    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4285  -23.3620    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2154  -23.1127    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2213  -22.2871    0.0000 N   0  0  3  0  0  0           0  0  0
   12.4381  -22.0264    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8934  -21.8060    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8235  -22.2076    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6364  -22.1165    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8011  -21.3153    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0899  -20.9111    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4857  -21.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5539  -20.9741    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5629  -22.8092    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5627  -21.9827    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8496  -23.2227    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0928  -22.8876    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5498  -23.5012    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9556  -24.2145    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7617  -24.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9101  -25.0090    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4947  -25.7235    0.0000 C   0  0  3  0  0  0           0  0  0
    9.9057  -26.4406    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6681  -25.7210    0.0000 C   0  0  0  0  0  0           0  0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  5  4  2  0     0  0
 17 19  1  0     0  0
 20 21  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 21  1  0     0  0
 20  8  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  4  1  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 28 29  1  0     0  0
 10 14  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 28  2  0     0  0
 14 15  1  0     0  0
  7 33  1  0     0  0
  3  6  2  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 34 35  1  0     0  0
  7  9  1  0     0  0
 34 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00161>
7.14266750356873

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.4542   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -8.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5292   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -9.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3917   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -8.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -9.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -9.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5750   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -7.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5625   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250  -10.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -9.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 11  1  0     0  0
  9  3  1  0     0  0
 10 12  1  0     0  0
 11  6  2  0     0  0
 12 18  1  0     0  0
 13 10  2  0     0  0
 14  4  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  7  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 13  1  0     0  0
 22 21  1  0     0  0
 23 10  1  0     0  0
 24 13  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 28  1  0     0  0
 28 23  2  0     0  0
  3  5  2  0     0  0
  7  8  2  0     0  0
 18 19  2  0     0  0
 27 24  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.84163750790475

><pIC50 value against TTDC00161>
6.79048498545737

$$$$

          02060813472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -4.7545    1.5859    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7557    0.7582    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0428    0.3454    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3234    0.7588    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3266    1.5898    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0448    1.9987    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6086    0.3469    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8945    0.7601    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1796    0.3483    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8953    1.5851    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4656    0.7614    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2447    0.3469    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9584    0.7593    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9581    1.5853    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2383    1.9969    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4724    1.5821    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6717    1.9994    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3870    1.5885    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3869    0.7642    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1014    0.3533    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0964    2.0039    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8115    1.5968    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8138    0.7702    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6007    0.5170    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0847    1.1871    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5969    1.8544    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9097    1.1895    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0487    2.8237    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.0562    3.6529    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.2237    2.8294    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.8735    2.8137    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.0441   -0.4796    0.0000 F   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  7  8  1  0     0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  1  2  2  0     0  0
  6 28  1  0     0  0
 13 14  2  0     0  0
 28 29  1  0     0  0
  4  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 28 31  1  0     0  0
  3  4  2  0     0  0
  3 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDC00161>
7.22184874961636

$$$$

          11280715482D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    0.5250   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -4.7667    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2792   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9083   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542    0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6000   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.9083   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.0750   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9 13  2  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12 19  1  0     0  0
 13  8  1  0     0  0
 14  6  2  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18  7  1  0     0  0
 19 23  2  0     0  0
 20 15  1  0     0  0
 21  4  1  0     0  0
 22 16  2  0     0  0
 23 17  1  0     0  0
 24 20  2  0     0  0
 25 29  1  0     0  0
 26 27  1  0     0  0
 27 15  2  0     0  0
 28 26  2  0     0  0
 29 31  1  0     0  0
 30 24  1  0     0  0
 31 21  1  0     0  0
  3  4  2  0     0  0
  9  7  1  0     0  0
 19 22  1  0     0  0
 28 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDC00161>
6.96

$$$$

  Mrv0541 04051115152D          

 35 39  0  0  0  0            999 V2000
   -3.8051   -2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -0.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472   -1.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817   -1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6251    2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    2.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3396    3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396    2.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    4.8580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -3.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196   -3.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
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  3  7  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6 22  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
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 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 24 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END

><pIC50 value against TTDS00008>
9.30102999566398

><pIC50 value against TTDC00161>
6.95860731484177

$$$$

  SciTegic01161211252D

 35 41  0  0  0  0            999 V2000
    9.9759    0.6410    0.0000 C   0  0
    9.5543   -0.0632    0.0000 C   0  0
    9.9492   -0.7828    0.0000 C   0  0
   10.7741   -0.7982    0.0000 C   0  0
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    3.9667    1.6208    0.0000 C   0  0
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    5.3907    0.7958    0.0000 C   0  0
    5.3907    1.6208    0.0000 C   0  0
    4.6787    2.0375    0.0000 C   0  0
    6.1046    0.3823    0.0000 C   0  0
    6.1002   -0.4427    0.0000 C   0  0
    6.8132   -0.8562    0.0000 C   0  0
    6.8142    0.7943    0.0000 C   0  0
    7.5278    0.3846    0.0000 C   0  0
    7.5326   -0.4491    0.0000 C   0  0
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   11.3558    1.2330    0.0000 C   0  0
   10.7971    0.6250    0.0000 C   0  0
   11.2040   -0.0942    0.0000 C   0  0
   12.0137    0.0721    0.0000 N   0  0
   12.1044    0.8934    0.0000 N   0  0
    8.7411    1.3601    0.0000 C   0  0
    9.5664    1.3498    0.0000 C   0  0
    9.8314    2.1315    0.0000 C   0  0
    9.1697    2.6251    0.0000 N   0  0
    8.4960    2.1483    0.0000 C   0  0
   10.6192    2.3765    0.0000 O   0  0
   12.6234   -0.4837    0.0000 C   0  0
    8.7293   -1.4212    0.0000 C   0  0
    8.3058   -2.1292    0.0000 C   0  0
    7.4809   -2.1164    0.0000 C   0  0
    7.0573   -2.8244    0.0000 C   0  0
  1 26  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  2  0
  3  4  1  0
  4 22  1  0
 25  5  1  0
  7 12  1  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 25 26  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 10 13  1  0
 27 30  2  0
  5  6  2  0
 23 31  1  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
 14 15  1  0
 33 34  1  0
 15 18  2  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
7.43179827593301

><pIC50 value against TTDC00161>
7.27572413039921

$$$$

  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 TTDS00008>
7.65757731917779

><pIC50 value against TTDC00161>
6.69897000433602

$$$$

          05080814032D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
   16.9869  -15.5676    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2720  -15.9797    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2734  -16.8040    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9892  -17.2158    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7052  -16.7975    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7004  -15.9746    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9850  -14.7426    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6986  -14.3285    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2696  -14.3317    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2677  -13.5067    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6986   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6974  -10.6273    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4122  -11.0402    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1287  -10.6269    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1258   -9.7963    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4104   -9.3872    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4139  -11.8630    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6977  -12.2747    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6972  -13.0990    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4121  -13.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1290  -13.0957    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1260  -12.2728    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8395  -11.8585    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5550  -12.2693    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5534  -13.0928    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9825  -13.0890    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9778  -12.2598    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2626  -11.8529    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2565  -11.0279    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9840   -9.3876    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9838   -8.5626    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5595  -17.2175    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8444  -16.8061    0.0000 C   0  0  3  0  0  0           0  0  0
   14.1250  -16.3917    0.0000 C   0  0  3  0  0  0           0  0  0
   13.4109  -16.8048    0.0000 F   0  0  0  0  0  0           0  0  0
   14.1242  -15.5667    0.0000 F   0  0  0  0  0  0           0  0  0
   14.4328  -17.5211    0.0000 F   0  0  0  0  0  0           0  0  0
   15.2606  -16.0938    0.0000 F   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 13 17  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
  6  1  1  0     0  0
 24 25  2  0     0  0
 25 10  1  0     0  0
 12 13  1  0     0  0
 10 26  2  0     0  0
  1  2  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
 28 24  1  0     0  0
  1  7  1  0     0  0
 28 29  1  0     0  0
 14 15  1  0     0  0
 11 30  1  0     0  0
  3  4  2  0     0  0
 30 31  1  0     0  0
 15 16  2  0     0  0
  3 32  1  0     0  0
 16 11  1  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 17 18  2  0     0  0
 34 36  1  0     0  0
  7  9  1  0     0  0
 33 37  1  0     0  0
 18 19  1  0     0  0
 33 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.99913227846877

><pIC50 value against TTDC00161>
7.79588001734407

$$$$

          11280714572D 1   1.00000     0.00000     0

 40 46  0     1  0            999 V2000
    0.5292   -6.1542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1833   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -5.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -1.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8208   -6.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8208   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -9.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3667   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -5.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -6.8917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9792  -10.5167    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4458   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -8.3542    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9917   -9.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417  -10.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -9.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0292   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292  -11.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6 10  1  0     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
 19  9  1  6     0  0
 10 27  1  0     0  0
 11 10  2  0     0  0
 12 18  2  0     0  0
 13  6  1  0     0  0
 14 11  1  0     0  0
 15  5  1  0     0  0
 16  1  1  1     0  0
 17 31  1  0     0  0
 18  7  1  0     0  0
 19 26  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22 33  1  0     0  0
 23 16  1  0     0  0
 24 16  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 27 22  1  0     0  0
 28 15  1  0     0  0
 29 15  2  0     0  0
 30 20  1  0     0  0
 31 21  1  0     0  0
 32  8  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 35 28  2  0     0  0
 36 17  1  0     0  0
 37 13  1  0     0  0
 38 14  1  0     0  0
 39 38  2  0     0  0
 40 37  2  0     0  0
  5  4  1  0     0  0
 25 19  1  0     0  0
 12  8  1  0     0  0
 35 33  1  0     0  0
 30 17  1  0     0  0
 14 13  2  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.36151074304536

><pIC50 value against TTDC00161>
6.69250396208679

$$$$

  CDK    9/16/09,9:51

 46 51  0  0  0  0  0  0  0  0999 V2000
   11.9806   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9794   -1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6924   -2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6904   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4087   -1.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4098   -1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1257   -2.3713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8411   -1.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8361   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1196   -0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1148    0.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8271    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5394    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2512    0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2470    1.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5251    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8163    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5413   -0.7137    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9586    1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6718    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3830    1.7763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3777    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6553    3.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9470    2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6747    0.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0887    3.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8068    2.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8109    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5280    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2401    1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2306    2.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5129    3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2657   -0.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2642   -2.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5502   -1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1002    1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9586    1.3973    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8351   -2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1212   -1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4060   -2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958   -1.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828   -2.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9773   -3.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6912   -3.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104   -3.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 19  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
  1 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2 35  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  1  0  0  0  0 
 17 12  1  0  0  0  0 
 21 37  1  0  0  0  0 
  5  4  2  0  0  0  0 
 30 38  1  0  0  0  0 
 13 18  1  0  0  0  0 
 36 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 39 40  1  0  0  0  0 
 15 19  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 41 46  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.85698519974591

><pIC50 value against TTDC00161>
7.58502665202918

$$$$

  SciTegic01161211262D

 37 44  0  0  0  0            999 V2000
    7.6801  -22.8131    0.0000 C   0  0
    7.2585  -23.5174    0.0000 C   0  0
    7.6534  -24.2369    0.0000 C   0  0
    8.4783  -24.2524    0.0000 C   0  0
    6.0265  -22.8054    0.0000 C   0  0
    6.4339  -23.5252    0.0000 C   0  0
    1.6708  -21.8333    0.0000 C   0  0
    1.6708  -22.6583    0.0000 C   0  0
    2.3829  -23.0667    0.0000 O   0  0
    3.0949  -22.6583    0.0000 C   0  0
    3.0949  -21.8333    0.0000 C   0  0
    2.3829  -21.4167    0.0000 C   0  0
    3.8087  -23.0719    0.0000 C   0  0
    3.8044  -23.8969    0.0000 C   0  0
    4.5174  -24.3104    0.0000 C   0  0
    4.5184  -22.6599    0.0000 C   0  0
    5.2320  -23.0696    0.0000 C   0  0
    5.2368  -23.9033    0.0000 C   0  0
    6.0318  -24.1556    0.0000 N   0  0
    9.0599  -22.2211    0.0000 C   0  0
    8.5013  -22.8291    0.0000 C   0  0
    8.9082  -23.5483    0.0000 C   0  0
    9.7179  -23.3821    0.0000 N   0  0
    9.8086  -22.5607    0.0000 N   0  0
   10.5256  -22.1526    0.0000 C   0  0
    6.4452  -22.0940    0.0000 C   0  0
    7.2706  -22.1044    0.0000 C   0  0
    7.5355  -21.3226    0.0000 C   0  0
    6.8739  -20.8291    0.0000 N   0  0
    6.2001  -21.3059    0.0000 C   0  0
    8.3233  -21.0776    0.0000 O   0  0
    6.4443  -24.8685    0.0000 C   0  0
    6.0281  -25.5819    0.0000 C   0  0
    6.4356  -26.2951    0.0000 C   0  0
    7.2610  -26.3011    0.0000 C   0  0
    7.6771  -25.5876    0.0000 C   0  0
    7.2679  -24.8682    0.0000 C   0  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  1  0
  3  4  1  0
  4 22  1  0
 26  5  1  0
  7 12  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  8  9  1  0
 24 25  1  0
 26 27  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  5  6  2  0
 28 31  2  0
 32 33  1  0
 13 14  2  0
  6  2  1  0
 14 15  1  0
 15 18  2  0
  1 27  1  0
 17 16  2  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 19 32  1  0
M  END

><pIC50 value against TTDS00008>
7.35654732351381

><pIC50 value against TTDC00161>
6.99139982823808

$$$$

  SciTegic01161211252D

 38 42  0  0  0  0            999 V2000
   -4.6223   -3.2125    0.0000 C   0  0
   -4.6234   -4.0398    0.0000 C   0  0
   -3.9086   -4.4527    0.0000 C   0  0
   -3.1922   -4.0394    0.0000 C   0  0
   -3.1950   -3.2088    0.0000 C   0  0
   -3.9104   -2.7997    0.0000 C   0  0
   -2.4821   -2.7936    0.0000 N   0  0
   -1.7661   -3.2034    0.0000 C   0  0
   -1.0532   -2.7883    0.0000 N   0  0
   -1.7630   -4.0284    0.0000 O   0  0
   -0.3372   -3.1981    0.0000 C   0  0
   -0.3372   -4.0219    0.0000 C   0  0
    0.3780   -4.4316    0.0000 C   0  0
    1.0919   -4.0164    0.0000 C   0  0
    1.0861   -3.1871    0.0000 C   0  0
    0.3704   -2.7812    0.0000 C   0  0
    1.7936   -2.7708    0.0000 C   0  0
    2.4942   -1.5299    0.0000 C   0  0
    1.7862   -1.9492    0.0000 N   0  0
    4.0045   -1.6793    0.0000 N   0  0
    3.2167   -1.9369    0.0000 C   0  0
    3.2194   -2.7664    0.0000 N   0  0
    4.0098   -3.0188    0.0000 C   0  0
    4.4928   -2.3444    0.0000 C   0  0
    2.4853   -0.7049    0.0000 N   0  0
    3.1953   -0.2847    0.0000 C   0  0
    3.1863    0.5403    0.0000 C   0  0
    3.8968    0.9589    0.0000 C   0  0
    3.8882    1.7831    0.0000 C   0  0
    3.1688    2.1887    0.0000 N   0  0
    2.4565    1.7640    0.0000 C   0  0
    2.4686    0.9412    0.0000 C   0  0
    2.5116   -3.1771    0.0000 C   0  0
   -3.9088   -5.2777    0.0000 C   0  0
   -4.6234   -5.6900    0.0000 F   0  0
   -3.1944   -5.6904    0.0000 F   0  0
   -3.9167   -6.1000    0.0000 F   0  0
   -3.9129   -1.9747    0.0000 F   0  0
  8  9  1  0
 18 19  2  0
 19 17  1  0
 15 17  1  0
 21 22  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 20 21  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  2  0
 18 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  2  0
 28 29  1  0
  5  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
 15 16  2  0
 17 33  2  0
 16 11  1  0
  3 34  1  0
  7  8  1  0
 34 35  1  0
 33 22  1  0
 34 36  1  0
 34 37  1  0
 21 18  1  0
  6 38  1  0
M  END

><pIC50 value against TTDS00008>
7.88605664769316

><pIC50 value against TTDC00161>
7.43179827593301

$$$$

  SciTegic01161211233D

 27 31  0  0  0  0            999 V2000
   -2.5614  -24.3639    0.0000 C   0  0
   -2.5626  -25.1932    0.0000 C   0  0
   -1.8461  -25.6069    0.0000 C   0  0
   -1.1281  -25.1927    0.0000 C   0  0
   -1.1310  -24.3603    0.0000 C   0  0
   -1.8479  -23.9502    0.0000 C   0  0
   -0.4164  -23.9442    0.0000 C   0  0
    0.3441  -24.2769    0.0000 N   0  0
   -0.3293  -23.1208    0.0000 S   0  0
    0.4789  -22.9458    0.0000 C   0  0
    0.8926  -23.6590    0.0000 C   0  0
    1.7126  -23.6574    0.0000 C   0  0
    2.1252  -22.9441    0.0000 C   0  0
    1.7114  -22.2308    0.0000 C   0  0
    0.8852  -22.2308    0.0000 C   0  0
   -3.2790  -25.6060    0.0000 N   0  0
   -3.9948  -25.1920    0.0000 C   0  0
   -3.9937  -24.3653    0.0000 N   0  0
   -4.7086  -23.9514    0.0000 C   0  0
   -5.4261  -24.3643    0.0000 N   0  0
   -4.7085  -25.6056    0.0000 C   0  0
   -5.4235  -25.1962    0.0000 C   0  0
   -6.0354  -25.7497    0.0000 N   0  0
   -5.6960  -26.5012    0.0000 C   0  0
   -4.8770  -26.4121    0.0000 C   0  0
   -4.7076  -23.1245    0.0000 O   0  0
   -3.9910  -22.7119    0.0000 C   0  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
 21 22  2  0
  9  7  1  0
 10 11  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
  6  1  1  0
 19 26  1  0
  1  2  2  0
 26 27  1  0
M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDC00161>
5.06048074738138

$$$$

          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 TTDS00008>
8.92081875395237

><pIC50 value against TTDC00161>
7.2839966563652

$$$$

          05080814032D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    2.2369  -26.4676    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5221  -26.8797    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5234  -27.7040    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2392  -28.1158    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9552  -27.6975    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9504  -26.8746    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8095  -28.1175    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0944  -27.7061    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8108  -28.9425    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2350  -25.6426    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9486  -25.2285    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5196  -25.2317    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5177  -24.4067    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0514  -20.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0526  -21.5273    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3378  -21.9402    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6213  -21.5269    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6242  -20.6963    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3396  -20.2872    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3361  -22.7630    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0523  -23.1747    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0528  -23.9990    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3379  -24.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6210  -23.9957    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6240  -23.1728    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0895  -22.7585    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8050  -23.1693    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8034  -23.9928    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2325  -23.9890    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2278  -23.1598    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5126  -22.7529    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7660  -20.2876    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7662  -19.4626    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  5  1  0     0  0
  1 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  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 16 20  1  0     0  0
  6  1  1  0     0  0
 25 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  2  0     0  0
 28 13  1  0     0  0
  3  7  1  0     0  0
 13 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  3  4  2  0     0  0
 30 31  2  0     0  0
 31 27  1  0     0  0
 15 16  1  0     0  0
 14 32  1  0     0  0
  7  8  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.34103515733556

><pIC50 value against TTDC00161>
8.22184874961636

$$$$

          11290713132D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   -2.2389    0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2401   -0.8232    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5253   -1.2360    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8088   -0.8227    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8117    0.0078    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5271    0.4170    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5295    1.2420    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8163    1.6566    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0991    1.2418    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6136    1.6557    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6116    2.4816    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1091    2.8918    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8189    2.4755    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9535    0.4165    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9503    1.2425    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6640    1.6547    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3793    1.2420    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3765    0.4127    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6622    0.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3291    1.2450    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3312    0.4200    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0426    1.6593    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7581    1.2486    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7576    0.4239    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4723    0.0133    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1867    0.4276    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1820    1.2569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667    1.6638    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5355    2.8844    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4739   -0.8117    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4667   -1.6333    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2989   -0.8145    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6489   -0.8123    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4615    2.4888    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1733    2.9058    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  5  1  0     0  0
 10 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
 13  8  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 13 29  1  0     0  0
  1 14  1  0     0  0
 25 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 30 32  1  0     0  0
  3  4  2  0     0  0
 30 33  1  0     0  0
 15 16  1  0     0  0
 28 34  1  0     0  0
  7  8  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDC00161>
6.98716277529483

$$$$

          11280715482D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    2.2542   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2792   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4375   -1.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -0.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    1.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5500   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  4  2  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  7  1  0     0  0
 12 10  1  0     0  0
 13 10  2  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16  6  1  0     0  0
 17 21  1  0     0  0
 18 22  2  0     0  0
 19 14  1  0     0  0
 20 12  2  0     0  0
 21 15  2  0     0  0
 22 13  1  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
  4  3  1  0     0  0
 17 19  2  0     0  0
 11  8  2  0     0  0
 18 20  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.95078197732982

><pIC50 value against TTDC00161>
6

$$$$

          02060813462D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    7.6251    1.7509    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6237    0.9232    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3368    0.5104    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0560    0.9238    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0530    1.7548    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3348    2.1637    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7709    0.5119    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4850    0.9251    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1998    0.5133    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4843    1.7501    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9139    0.9264    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6243    0.5119    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3379    0.9243    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3377    1.7503    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6177    2.1619    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9071    1.7471    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0511    2.1644    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7666    1.7535    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7664    0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4810    0.5183    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4758    2.1689    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1909    1.7618    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1934    0.9352    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9802    0.6820    0.0000 N   0  0  0  0  0  0           0  0  0
   17.4642    1.3521    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9763    2.0194    0.0000 N   0  0  0  0  0  0           0  0  0
   18.2892    1.3545    0.0000 N   0  0  0  0  0  0           0  0  0
   18.7038    0.6413    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5288    0.6437    0.0000 O   0  0  0  0  0  0           0  0  0
   18.2934   -0.0744    0.0000 O   0  0  0  0  0  0           0  0  0
   18.7079   -0.7876    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3309    2.9887    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3233    3.8179    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1559    2.9944    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5059    2.9787    0.0000 F   0  0  0  0  0  0           0  0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 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  2  0     0  0
  4  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
  6 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 32 34  1  0     0  0
  7  8  1  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDC00161>
8.58502665202918

$$$$

  CDK    9/16/09,9:51

 45 50  0  0  0  0  0  0  0  0999 V2000
   -0.7165   -9.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179  -10.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048  -11.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -9.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -9.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124  -10.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282  -11.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437  -10.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -9.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   -9.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -9.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -8.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329  -11.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468  -10.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -8.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -8.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419   -8.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535   -8.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493   -7.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -7.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -7.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609   -7.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -7.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850   -7.0515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   -6.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   -5.8183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -6.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3908   -5.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -6.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1128   -7.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8298   -7.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5419   -7.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5323   -6.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148   -5.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619  -11.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758  -10.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908  -11.1991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0033  -10.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162  -11.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7216  -12.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079  -12.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887  -12.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2603   -7.4304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -7.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -8.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  5  1  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  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 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 22  2  0  0  0  0 
  2 13  1  0  0  0  0 
 25 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
  7  8  2  0  0  0  0 
 14 35  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
 37 42  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 43  1  0  0  0  0 
 20 21  2  0  0  0  0 
 24 44  1  0  0  0  0 
 21 16  1  0  0  0  0 
 23 45  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.08092190762393

><pIC50 value against TTDC00161>
6.65560772631489

$$$$

  SciTegic01161211252D

 36 43  0  0  0  0            999 V2000
   10.8426   -4.7256    0.0000 C   0  0
   10.4210   -5.4299    0.0000 C   0  0
   10.8159   -6.1494    0.0000 C   0  0
   11.6408   -6.1649    0.0000 C   0  0
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    4.8333   -3.7458    0.0000 C   0  0
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    6.9669   -5.8094    0.0000 C   0  0
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  6  2  1  0
 14 15  1  0
 15 18  2  0
  1 26  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
M  END

><pIC50 value against TTDS00008>
7.18708664335714

><pIC50 value against TTDC00161>
6.52287874528034

$$$$

          05270816392D 1   1.00000     0.00000     0

 32 37  0     0  0            999 V2000
   -4.1866   -6.9811    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1879   -7.8061    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4772   -8.2177    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4791   -6.5697    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7632   -6.9771    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7581   -7.8061    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.4883   -7.3833    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.9725   -7.1050    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7549   -6.8429    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7473   -6.0178    0.0000 N   0  0  3  0  0  0           0  0  0
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    2.4082   -5.5283    0.0000 C   0  0  0  0  0  0           0  0  0
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   -4.8991   -6.5706    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8999   -5.7482    0.0000 N   0  0  0  0  0  0           0  0  0
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   -5.6131   -4.5151    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.2532   -9.4530    0.0000 C   0  0  0  0  0  0           0  0  0
 14 10  1  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
  7 31  1  0     0  0
 13 14  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00161>
6.52287874528034

$$$$

  Mrv0541 04051115152D          

 43 47  0  0  0  0            999 V2000
    3.0328   -0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -1.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183   -1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183   -2.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18  1  1  0  0  0  0
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 34 29  1  0  0  0  0
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 31 40  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 34  2  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 38 37  1  0  0  0  0
 42 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDC00161>
6.9100948885606

$$$$

          05080814032D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    1.4327   -4.5801    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7179   -4.9922    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.0054   -6.2300    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7097   -5.8186    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0066   -7.0550    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4309   -3.7551    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1444   -3.3410    0.0000 O   0  0  0  0  0  0           0  0  0
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   -2.1437    1.6003    0.0000 N   0  0  0  0  0  0           0  0  0
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   -1.4281   -1.2853    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7147   -0.8710    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0008   -1.2818    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0007   -2.1053    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4284   -2.1015    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.5702    1.5999    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5704    2.4249    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  5  1  0     0  0
  1 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  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 16 20  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
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  1  2  2  0     0  0
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 13 29  2  0     0  0
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 15 16  1  0     0  0
 14 32  1  0     0  0
  7  8  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.74472749489669

><pIC50 value against TTDC00161>
8.39794000867204

$$$$

  SciTegic01161211222D

 27 30  0  0  0  0            999 V2000
   -3.3828  -24.7919    0.0000 C   0  0
   -3.3840  -25.6203    0.0000 C   0  0
   -2.6704  -26.0337    0.0000 C   0  0
   -1.9503  -25.6198    0.0000 C   0  0
   -1.9535  -24.7879    0.0000 C   0  0
   -2.6724  -24.3788    0.0000 C   0  0
   -2.6762  -23.5530    0.0000 N   0  0
   -1.9630  -23.1367    0.0000 C   0  0
   -1.9668  -22.3109    0.0000 O   0  0
   -1.2459  -23.5463    0.0000 N   0  0
   -0.5327  -23.1301    0.0000 C   0  0
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    0.8942  -23.1250    0.0000 C   0  0
    0.8907  -22.2985    0.0000 C   0  0
    0.1687  -21.8891    0.0000 C   0  0
   -0.5411  -22.3069    0.0000 C   0  0
   -2.6717  -26.8559    0.0000 C   0  0
   -2.0050  -28.0139    0.0000 S   0  0
   -1.9178  -27.1928    0.0000 C   0  0
   -2.8131  -28.1846    0.0000 C   0  0
   -3.2202  -27.4709    0.0000 C   0  0
   -4.0401  -27.4676    0.0000 C   0  0
   -4.4537  -28.1773    0.0000 N   0  0
   -4.0416  -28.8918    0.0000 C   0  0
   -3.2231  -28.8915    0.0000 N   0  0
   -4.4500  -26.7507    0.0000 N   0  0
    1.6111  -23.5349    0.0000 C   0  0
  1  2  2  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 13 27  1  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00161>
6.14266750356873

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
    8.6444  -25.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6432  -26.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3581  -26.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3563  -24.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0716  -25.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0724  -26.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877  -26.5258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5027  -26.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4980  -25.2811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7821  -24.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7777  -24.0489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4900  -23.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2020  -24.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9138  -23.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9099  -22.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1882  -22.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4794  -22.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6201  -22.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3760  -22.7177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7009  -21.5662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5067  -21.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9233  -22.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7478  -22.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1567  -21.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7351  -20.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9119  -20.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995  -26.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7854  -26.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706  -26.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622  -26.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495  -26.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446  -27.3455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586  -27.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775  -27.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283  -27.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1809  -21.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.45593195564972

><pIC50 value against TTDC00161>
7.16749108729376

$$$$

  SciTegic01161211232D

 35 39  0  0  0  0            999 V2000
   -4.2093    0.1650    0.0000 C   0  0
   -4.2106   -0.6626    0.0000 C   0  0
   -3.4975   -1.0755    0.0000 C   0  0
   -2.7782   -0.6621    0.0000 C   0  0
   -2.7814    0.1691    0.0000 C   0  0
   -3.4995    0.5779    0.0000 C   0  0
   -3.5035    1.4029    0.0000 N   0  0
   -2.7908    1.8187    0.0000 C   0  0
   -2.7947    2.6438    0.0000 O   0  0
   -2.0744    1.4096    0.0000 N   0  0
   -1.3619    1.8254    0.0000 C   0  0
   -0.6483    1.4152    0.0000 C   0  0
    0.0638    1.8304    0.0000 C   0  0
    0.0604    2.6563    0.0000 C   0  0
   -0.6611    3.0653    0.0000 C   0  0
   -1.3702    2.6478    0.0000 C   0  0
   -3.4990   -1.8970    0.0000 C   0  0
   -2.8329   -3.0541    0.0000 S   0  0
   -2.7456   -2.2337    0.0000 C   0  0
   -3.6402   -3.2246    0.0000 C   0  0
   -4.0469   -2.5114    0.0000 C   0  0
   -4.8660   -2.5081    0.0000 C   0  0
   -5.2793   -3.2172    0.0000 N   0  0
   -4.8675   -3.9311    0.0000 C   0  0
   -4.0498   -3.9308    0.0000 N   0  0
   -5.2757   -1.7920    0.0000 N   0  0
   -2.0306   -1.8220    0.0000 C   0  0
    0.7801    1.4208    0.0000 C   0  0
   -1.3167   -2.2355    0.0000 N   0  0
   -1.3230   -3.0582    0.0000 C   0  0
   -0.6132   -3.4716    0.0000 C   0  0
    0.1043   -3.0634    0.0000 N   0  0
    0.1073   -2.2374    0.0000 C   0  0
   -0.6071   -1.8195    0.0000 C   0  0
    0.8167   -3.4796    0.0000 C   0  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 19 27  1  0
  1  2  2  0
 13 28  1  0
 13 14  2  0
 27 29  1  0
 29 30  1  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 17 21  1  0
 32 35  1  0
M  END

><pIC50 value against TTDS00008>
6.23

><pIC50 value against TTDC00161>
6.20065945054642

$$$$

          11280715482D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.8667   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -4.8500    0.0000 S   0  0  0  0  0  0           0  0  0
    2.0875   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -5.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6542   -3.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1625   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.5083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0250   -0.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -4.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9292    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -2.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6 12  1  0     0  0
  7  3  2  0     0  0
  8  5  2  0     0  0
  9  7  1  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12 20  1  0     0  0
 13  9  2  0     0  0
 14  6  2  0     0  0
 15  2  1  0     0  0
 16 11  1  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19  7  1  0     0  0
 20 22  1  0     0  0
 21 16  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 21  2  0     0  0
 25 26  1  0     0  0
 26 16  2  0     0  0
 27 25  2  0     0  0
 28 15  1  0     0  0
 29 15  1  0     0  0
 30 24  1  0     0  0
  4  5  1  0     0  0
 20 23  2  0     0  0
  8 13  1  0     0  0
 27 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.89

><pIC50 value against TTDC00161>
6.24

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 38  0     0  0            999 V2000
   -3.1864  -21.9190    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1877  -22.7440    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4769  -23.1557    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4788  -21.5074    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7628  -21.9149    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7577  -22.7440    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9677  -22.9954    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9760  -21.6539    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4878  -22.3212    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6465  -20.9006    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1733  -20.8039    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3346  -19.9944    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3855  -19.5907    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9917  -20.1509    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6650  -21.4748    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3340  -22.2304    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8204  -22.8912    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6399  -22.8022    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4822  -21.3798    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9733  -22.0429    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7557  -21.7807    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7482  -20.9556    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9611  -20.7079    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4091  -20.4661    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0817  -19.6504    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8990  -21.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8997  -20.6858    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6123  -20.2753    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6130  -19.4528    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6109  -21.9202    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.6103  -22.7427    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3236  -21.5095    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9011  -19.0409    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 12  1  0     0  0
 26 30  1  0     0  0
 12 13  1  0     0  0
 30 31  1  0     0  0
 13 14  1  0     0  0
 30 32  1  0     0  0
 14 10  1  0     0  0
 29 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.63827216398241

><pIC50 value against TTDC00161>
7.03621217265444

$$$$

          11280715472D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.6042   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -6.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6250   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -5.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4292   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6250   -3.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -5.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3167   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  4  2  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12  7  1  0     0  0
 13 21  1  0     0  0
 14  8  2  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18 10  2  0     0  0
 19  8  1  0     0  0
 20  6  1  0     0  0
 21 24  2  0     0  0
 22 26  2  0     0  0
 23 16  2  0     0  0
 24 17  1  0     0  0
 25 15  2  0     0  0
 26 18  1  0     0  0
 27 22  1  0     0  0
 28 27  1  0     0  0
  4  3  1  0     0  0
 22 25  1  0     0  0
 12  9  2  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.24

><pIC50 value against TTDC00161>
6.56066730616974

$$$$

  Mrv0541 04051115152D          

 36 41  0  0  0  0            999 V2000
    1.8031    1.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    1.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818   -2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7443   -2.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -2.1126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -3.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9818    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    2.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031    2.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 34  1  1  0  0  0  0
  2 35  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 36  6  2  0  0  0  0
  7 10  1  0  0  0  0
  8 30  2  0  0  0  0
 31  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  2  0  0  0  0
 11 33  1  0  0  0  0
 29 11  2  0  0  0  0
 12 13  2  0  0  0  0
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 13 24  1  0  0  0  0
 15 25  2  0  0  0  0
 12 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  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
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 16 23  2  0  0  0  0
 24 14  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30  9  1  0  0  0  0
 32 31  2  0  0  0  0
  7 32  1  0  0  0  0
 32 11  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  2  0  0  0  0
 36  1  1  0  0  0  0
 36  2  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDC00161>
8.69897000433602

$$$$

  SciTegic01161211242D

 34 38  0  0  0  0            999 V2000
   -0.7145   -0.8250    0.0000 C   0  0
   -0.7145    0.0000    0.0000 N   0  0
    0.0000    0.4125    0.0000 C   0  0
    0.7145    0.0000    0.0000 C   0  0
    0.7145   -0.8250    0.0000 C   0  0
    1.4289   -1.2375    0.0000 C   0  0
    1.4289   -2.0625    0.0000 C   0  0
    0.7145   -2.4750    0.0000 C   0  0
    0.0000   -2.0625    0.0000 C   0  0
    0.0000   -1.2375    0.0000 C   0  0
   -1.4289   -1.2375    0.0000 N   0  0
    2.1434   -0.8250    0.0000 N   0  0
    2.8579   -1.2375    0.0000 C   0  0
    3.5724   -0.8250    0.0000 C   0  0
    4.2868   -1.2375    0.0000 C   0  0
    4.2868   -2.0625    0.0000 C   0  0
    3.5724   -2.4750    0.0000 C   0  0
    2.8579   -2.0625    0.0000 N   0  0
    4.2868    1.2375    0.0000 C   0  0
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    2.8579    0.4125    0.0000 C   0  0
    2.8579    1.2375    0.0000 C   0  0
    3.5724    1.6500    0.0000 N   0  0
    2.1434    1.6500    0.0000 N   0  0
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    2.1434   -2.4750    0.0000 C   0  0
   -2.1434   -0.8250    0.0000 C   0  0
   -2.8579   -1.2375    0.0000 C   0  0
   -3.5724   -0.8250    0.0000 C   0  0
   -3.5724    0.0000    0.0000 C   0  0
   -2.8579    0.4125    0.0000 C   0  0
   -2.1434    0.0000    0.0000 C   0  0
   -4.2868    0.4125    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
  1 11  1  0
  6 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 25 26  1  0
 23 25  1  0
 14 21  1  0
 12 13  1  0
  7 27  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 28 33  2  0
 31 34  1  0
 11 28  1  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDC00161>
7.61978875828839

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
    4.5569  -10.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557  -11.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705  -11.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2687  -10.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841  -10.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849  -11.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7002  -11.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152  -11.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104  -10.6853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6945  -10.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409  -11.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268  -11.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902   -9.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024   -9.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145   -9.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8263   -9.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4429  -12.7497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711  -13.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1593  -13.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935   -6.9739    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424  -10.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -9.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
  5  6  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 29  1  0  0  0  0 
 10 13  1  0  0  0  0 
 29 30  1  0  0  0  0 
  1  2  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 13 14  1  0  0  0  0 
  7  8  2  0  0  0  0 
 14 15  2  0  0  0  0 
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 15 16  1  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  8  9  1  0  0  0  0 
 34 37  1  0  0  0  0 
 16 17  2  0  0  0  0 
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 18 38  1  0  0  0  0 
 17 18  1  0  0  0  0 
  1 39  1  0  0  0  0 
  9 10  2  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.35654732351381

><pIC50 value against TTDC00161>
8.04575749056067

$$$$

  Mrv0541 04051115152D          

 45 50  0  0  0  0            999 V2000
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    3.5568    2.7572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  7 45  2  0  0  0  0
  8 45  1  0  0  0  0
  6  7  1  0  0  0  0
  8  4  2  0  0  0  0
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  4  5  1  0  0  0  0
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 42 41  1  0  0  0  0
  9 44  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.37468754903833

><pIC50 value against TTDC00161>
6.54515513999149

$$$$

  CDK    9/16/09,9:50

 38 42  0  0  0  0  0  0  0  0999 V2000
   -1.8270  -22.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098  -22.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127  -21.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288  -21.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425  -22.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402  -21.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536  -21.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696  -21.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679  -22.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541  -22.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849  -21.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000  -21.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821  -22.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983  -22.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323  -20.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190  -19.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026  -20.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147  -18.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247  -19.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072  -19.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068  -19.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911  -20.1732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763  -19.5062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917  -18.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459  -20.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972  -18.1213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230  -18.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293  -17.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424  -18.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326  -19.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514  -20.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781  -20.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842  -19.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631  -18.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098  -19.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345  -19.5059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030  -18.6831    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177  -20.3347    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 20 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 16  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  6  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  1  2  2  0  0  0  0 
  8 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 22 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  9 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  2  3  1  0  0  0  0 
 27 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  2  0  0  0  0 
 30 31  1  0  0  0  0 
  4 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
  7  8  1  0  0  0  0 
 33 35  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  1  0  0  0  0 
 17 21  1  0  0  0  0 
 35 37  1  0  0  0  0 
  3  4  2  0  0  0  0 
 35 38  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00161>
6.91721462968355

$$$$

  SciTegic01161211222D

 41 46  0  0  0  0            999 V2000
    4.7031    1.3210    0.0000 C   0  0
    4.7020    0.4935    0.0000 C   0  0
    5.4169    0.0806    0.0000 C   0  0
    6.1333    0.4940    0.0000 C   0  0
    6.1305    1.3246    0.0000 C   0  0
    5.4151    1.7337    0.0000 C   0  0
    3.9871    0.0816    0.0000 C   0  0
    3.2729    0.4946    0.0000 F   0  0
    3.9864   -0.7435    0.0000 F   0  0
    3.7742    0.8787    0.0000 F   0  0
    6.8486    0.0826    0.0000 N   0  0
    7.5624    0.4962    0.0000 C   0  0
    7.5611    1.3213    0.0000 O   0  0
    8.2776    0.0848    0.0000 N   0  0
    8.2789   -0.7403    0.0000 C   0  0
    8.9914    0.4985    0.0000 C   0  0
    9.7066    0.0871    0.0000 C   0  0
    9.7944   -0.7314    0.0000 C   0  0
   10.6018   -0.9017    0.0000 C   0  0
   11.0132   -0.1864    0.0000 C   0  0
   10.4601    0.4257    0.0000 S   0  0
   11.8335   -0.0938    0.0000 C   0  0
   13.0522    0.4512    0.0000 N   0  0
   12.2448    0.6214    0.0000 N   0  0
   13.1398   -0.3692    0.0000 C   0  0
   12.3896   -0.7068    0.0000 C   0  0
   12.4788   -1.5246    0.0000 C   0  0
   13.6925   -0.9784    0.0000 C   0  0
   13.2834   -1.6891    0.0000 C   0  0
   13.6943   -2.3968    0.0000 C   0  0
   14.5142   -2.3949    0.0000 C   0  0
   14.9215   -1.6793    0.0000 C   0  0
   14.5083   -0.9747    0.0000 C   0  0
   15.7465   -1.6740    0.0000 C   0  0
   16.1544   -0.9569    0.0000 N   0  0
   16.9776   -0.9570    0.0000 C   0  0
   17.3854   -0.2439    0.0000 C   0  0
   16.9719    0.4703    0.0000 N   0  0
   16.1458    0.4670    0.0000 C   0  0
   15.7334   -0.2506    0.0000 C   0  0
   17.3825    1.1860    0.0000 C   0  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 22 26  2  0
  2  3  1  0
  4 11  1  0
  5  6  2  0
 25 23  2  0
 23 24  1  0
 24 22  1  0
 20 22  1  0
 25 26  1  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 26 27  1  0
 27 29  1  0
 28 25  1  0
  1  2  2  0
 12 14  1  0
 28 29  2  0
  2  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
  3  4  2  0
 31 32  1  0
 14 16  1  0
 32 33  2  0
 33 28  1  0
  7  8  1  0
 32 34  1  0
 16 17  1  0
 34 35  1  0
 35 36  1  0
 17 18  2  0
  7  9  1  0
  4  5  1  0
  7 10  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 18 19  1  0
 38 41  1  0
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDC00161>
6.58670023591875

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    9.6193  -26.4654    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6180  -27.2931    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3310  -27.7059    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3291  -26.0525    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0473  -26.4614    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0483  -27.2888    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7643  -27.6999    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4797  -27.2845    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4746  -26.4540    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7580  -26.0467    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7534  -25.2217    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4656  -24.8051    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0366  -24.8132    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4610  -23.9800    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9029  -27.7045    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9017  -28.5295    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8982  -30.1768    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6157  -29.7608    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6137  -28.9379    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1837  -29.7624    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1870  -28.9418    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4793  -28.5305    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7676  -28.9386    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7683  -29.7624    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4767  -30.1699    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0544  -30.1757    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3393  -29.7640    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0536  -28.5255    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3387  -28.9372    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1731  -23.5636    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1684  -22.7385    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 21  2  0     0  0
  7  8  2  0     0  0
 20 17  2  0     0  0
  5  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 11 13  2  0     0  0
 23 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 12 14  1  0     0  0
 14 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.89

><pIC50 value against TTDC00161>
5.36653154442041

$$$$

          11280715472D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    0.0542   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8792   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -4.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6375   -3.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5292   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6375   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -1.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7125   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9208   -2.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3542   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  7  1  0     0  0
 10 13  1  0     0  0
 11  2  1  0     0  0
 12  6  1  0     0  0
 13 12  2  0     0  0
 14  8  1  0     0  0
 15 10  2  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18 10  1  0     0  0
 19  7  1  0     0  0
 20 22  2  0     0  0
 21 16  2  0     0  0
 22 17  1  0     0  0
 23  6  2  0     0  0
 24 20  1  0     0  0
 25 26  2  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
  4  3  1  0     0  0
 25 13  1  0     0  0
 14  9  2  0     0  0
 21 20  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDC00161>
6.27

$$$$

  SciTegic01161211252D

 22 25  0  0  0  0            999 V2000
   -4.2299    1.0025    0.0000 N   0  0
   -4.2299    0.1739    0.0000 C   0  0
   -3.5162   -0.2381    0.0000 N   0  0
   -3.5162    1.4192    0.0000 C   0  0
   -2.7981    1.0025    0.0000 C   0  0
   -2.7935    0.1729    0.0000 C   0  0
   -2.0031   -0.0791    0.0000 S   0  0
   -1.5191    0.5949    0.0000 C   0  0
   -2.0106    1.2631    0.0000 C   0  0
   -0.6953    0.6001    0.0000 C   0  0
   -0.2073   -0.0638    0.0000 N   0  0
    0.5750    0.1952    0.0000 C   0  0
    0.5705    1.0192    0.0000 N   0  0
   -0.2147    1.2694    0.0000 C   0  0
   -0.4575   -0.8488    0.0000 C   0  0
   -3.5173    2.2431    0.0000 N   0  0
   -0.6166    1.9830    0.0000 C   0  0
   -0.1946    2.6921    0.0000 C   0  0
   -0.5977    3.4100    0.0000 C   0  0
   -1.4226    3.4199    0.0000 C   0  0
   -1.8426    2.7060    0.0000 C   0  0
   -1.4372    1.9912    0.0000 C   0  0
  5  6  2  0
  1  2  1  0
  1  4  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  8 10  1  0
  2  3  2  0
 11 15  1  0
  3  6  1  0
  4 16  1  0
  6  7  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
  5  4  1  0
 21 22  2  0
 22 17  1  0
 14 17  1  0
M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDC00161>
5.74472749489669

$$$$

          11280715482D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.0875   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -6.1375    0.0000 S   0  0  0  0  0  0           0  0  0
    5.8417   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -6.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -5.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1167   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1625   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -1.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7375   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    1.0708    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2625   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9 13  2  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12 20  1  0     0  0
 13  8  1  0     0  0
 14  6  2  0     0  0
 15 10  1  0     0  0
 16 15  1  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  7  1  0     0  0
 20 24  1  0     0  0
 21 16  2  0     0  0
 22  4  1  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 21  1  0     0  0
 26 27  1  0     0  0
 27 15  2  0     0  0
 28 26  2  0     0  0
  4  3  2  0     0  0
  9  7  1  0     0  0
 20 23  2  0     0  0
 28 21  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.26760624017703

><pIC50 value against TTDC00161>
6.4

$$$$

  SciTegic05231210502D

 36 39  0  0  0  0            999 V2000
    2.2393    3.6817    0.0000 C   0  0
    2.6518    2.9673    0.0000 O   0  0
    3.4768    2.9673    0.0000 C   0  0
    3.8893    3.6817    0.0000 O   0  0
    3.8893    2.2528    0.0000 N   0  0
    4.7143    2.2528    0.0000 C   0  0
    5.1992    2.9202    0.0000 N   0  0
    5.9838    2.6653    0.0000 C   0  0
    6.6983    3.0778    0.0000 C   0  0
    7.4128    2.6653    0.0000 C   0  0
    7.4128    1.8403    0.0000 C   0  0
    8.1272    1.4278    0.0000 O   0  0
    8.1272    0.6028    0.0000 C   0  0
    8.8417    0.1903    0.0000 C   0  0
    8.8417   -0.6347    0.0000 C   0  0
    8.1272   -1.0472    0.0000 C   0  0
    8.1272   -1.8722    0.0000 N   0  0
    8.8417   -2.2847    0.0000 C   0  0
    8.8417   -3.1097    0.0000 O   0  0
    9.5562   -1.8722    0.0000 N   0  0
   10.2707   -2.2847    0.0000 C   0  0
   10.9851   -1.8722    0.0000 C   0  0
   11.6996   -2.2847    0.0000 C   0  0
   11.6996   -3.1097    0.0000 C   0  0
   10.9851   -3.5222    0.0000 C   0  0
   10.2707   -3.1097    0.0000 C   0  0
    9.5562   -3.5222    0.0000 F   0  0
   12.4141   -1.8722    0.0000 C   0  0
   13.1285   -1.4597    0.0000 F   0  0
   12.8266   -2.5867    0.0000 F   0  0
   12.0016   -1.1577    0.0000 F   0  0
    7.4128   -0.6347    0.0000 C   0  0
    7.4128    0.1903    0.0000 C   0  0
    6.6983    1.4278    0.0000 C   0  0
    5.9838    1.8403    0.0000 C   0  0
    5.1992    1.5854    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 21 26  1  0
 26 27  1  0
 23 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 16 32  1  0
 32 33  2  0
 13 33  1  0
 11 34  1  0
 34 35  2  0
  8 35  1  0
 35 36  1  0
  6 36  1  0
M  END

><pIC50 value against TTDS00008>
8.67778070526608

><pIC50 value against TTDC00161>
8.18708664335714

$$$$

  CDK    6/4/10,11:41

 37 42  0  0  0  0  0  0  0  0999 V2000
   11.3944  -10.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3932  -10.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1081  -11.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1063   -9.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8216  -10.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8224  -10.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5377  -11.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2527  -10.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2480   -9.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5321   -9.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6784  -11.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9643  -10.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5277   -8.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2400   -8.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9520   -8.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6638   -8.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6599   -7.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9382   -7.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2294   -7.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3701   -7.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1260   -7.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4509   -6.2787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2567   -6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6733   -6.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4978   -6.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9067   -6.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4851   -5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6619   -5.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2495  -11.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354  -10.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206  -11.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6798   -9.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6796   -8.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695  -10.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5170  -11.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9289  -12.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360  -12.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  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 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 31 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.45593195564972

><pIC50 value against TTDC00161>
7.14266750356873

$$$$

          11290713132D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    7.3402  -10.9916    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3391  -11.8190    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7703  -11.8185    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7675  -10.9880    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0521  -10.5789    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4855  -12.2299    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4819  -13.0553    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1961  -13.4666    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9109  -13.0529    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9070  -12.2236    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1921  -11.8160    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1873  -10.9911    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8994  -10.5744    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6130  -10.9834    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3246  -10.5675    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3202   -9.7416    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5984   -9.3335    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8897   -9.7518    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1709   -9.3469    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0412  -10.9762    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0456  -11.8012    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7535  -10.5599    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4702  -10.9686    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4724  -11.7927    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1883  -12.2014    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9015  -11.7850    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8944  -10.9558    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1781  -10.5509    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6243  -12.2309    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6236  -13.0559    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1922  -13.0264    0.0000 C   0  0  3  0  0  0           0  0  0
   14.4789  -13.4398    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4809  -14.2612    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1956  -14.6741    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9099  -14.2594    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9095  -13.4317    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1704   -9.7259    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8810   -9.3068    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0539  -12.2319    0.0000 N   0  0  0  0  0  0           0  0  0
 18 13  1  0     0  0
  3  4  1  0     0  0
 18 19  1  0     0  0
  8  9  2  0     0  0
 15 20  1  0     0  0
  2 39  1  0     0  0
 20 21  2  0     0  0
  9 10  1  0     0  0
 20 22  1  0     0  0
  4  5  2  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 23 24  2  0     0  0
 11  6  1  0     0  0
 24 25  1  0     0  0
  5  1  1  0     0  0
 25 26  2  0     0  0
 11 12  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 12 13  1  0     0  0
  2 29  1  0     0  0
  3  6  1  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
 25 31  1  0     0  0
 31 32  1  0     0  0
 39  3  2  0     0  0
 14 15  1  0     0  0
  6  7  2  0     0  0
 15 16  2  0     0  0
  1  2  2  0     0  0
 31 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 16 17  1  0     0  0
 28 37  1  0     0  0
  7  8  1  0     0  0
 37 38  1  0     0  0
 17 18  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.15490195998574

><pIC50 value against TTDC00161>
8.39794000867204

$$$$

  SciTegic01161211252D

 36 43  0  0  0  0            999 V2000
   15.2384  -19.7298    0.0000 C   0  0
   14.8168  -20.4340    0.0000 C   0  0
   15.2117  -21.1536    0.0000 C   0  0
   16.0366  -21.1691    0.0000 C   0  0
   13.5848  -19.7221    0.0000 C   0  0
   13.9923  -20.4419    0.0000 C   0  0
    9.2292  -18.7500    0.0000 C   0  0
    9.2292  -19.5750    0.0000 C   0  0
    9.9412  -19.9833    0.0000 O   0  0
   10.6532  -19.5750    0.0000 C   0  0
   10.6532  -18.7500    0.0000 C   0  0
    9.9412  -18.3333    0.0000 C   0  0
   11.3671  -19.9885    0.0000 C   0  0
   11.3627  -20.8136    0.0000 C   0  0
   12.0757  -21.2270    0.0000 C   0  0
   12.0767  -19.5765    0.0000 C   0  0
   12.7903  -19.9862    0.0000 C   0  0
   12.7951  -20.8200    0.0000 C   0  0
   13.5898  -21.0728    0.0000 N   0  0
   16.6183  -19.1378    0.0000 C   0  0
   16.0596  -19.7458    0.0000 C   0  0
   16.4665  -20.4650    0.0000 C   0  0
   17.2762  -20.2988    0.0000 N   0  0
   17.3669  -19.4774    0.0000 N   0  0
   18.0839  -19.0693    0.0000 C   0  0
   14.0036  -19.0107    0.0000 C   0  0
   14.8289  -19.0211    0.0000 C   0  0
   15.0939  -18.2393    0.0000 C   0  0
   14.4322  -17.7457    0.0000 N   0  0
   13.7585  -18.2225    0.0000 C   0  0
   15.8817  -17.9943    0.0000 O   0  0
   13.8540  -21.8567    0.0000 C   0  0
   13.3750  -22.5284    0.0000 C   0  0
   13.8658  -23.1915    0.0000 C   0  0
   14.6482  -22.9296    0.0000 C   0  0
   14.6408  -22.1047    0.0000 C   0  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  1  0
  3  4  1  0
  4 22  1  0
 26  5  1  0
  7 12  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  8  9  1  0
 24 25  1  0
 26 27  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  5  6  2  0
 28 31  2  0
 32 33  1  0
 13 14  2  0
  6  2  1  0
 14 15  1  0
 15 18  2  0
  1 27  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
 19 32  1  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDC00161>
7.38721614328026

$$$$

          11280715042D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.7417   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -8.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4917   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -9.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6875   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -8.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0542   -9.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1500   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -9.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -7.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -4.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8667   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -9.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -9.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167  -10.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.0667    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  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  2  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 18  1  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18 22  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21 15  1  0     0  0
 22 16  2  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
 25  9  1  0     0  0
 26 27  2  0     0  0
 27 13  1  0     0  0
 28 26  1  0     0  0
  4  5  2  0     0  0
  8  7  2  0     0  0
 18 21  2  0     0  0
 28 19  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.39794000867204

><pIC50 value against TTDC00161>
5.82390874094432

$$$$

          11290713132D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    7.8402   -5.9041    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8391   -6.7315    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5539   -7.1444    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2703   -6.7310    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2675   -5.9005    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5521   -5.4914    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9855   -7.1424    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9819   -7.9678    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6961   -8.3791    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4109   -7.9654    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4070   -7.1361    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6921   -6.7285    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6873   -5.9036    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3994   -5.4869    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1130   -5.8959    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8246   -5.4800    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8202   -4.6541    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0984   -4.2460    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3897   -4.6643    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5412   -5.8887    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5456   -6.7137    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2535   -5.4724    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9702   -5.8811    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9724   -6.7052    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6883   -7.1139    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4015   -6.6975    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3944   -5.8683    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6781   -5.4634    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6922   -7.9389    0.0000 C   0  0  3  0  0  0           0  0  0
   15.6875   -8.7625    0.0000 F   0  0  0  0  0  0           0  0  0
   16.5172   -7.9392    0.0000 F   0  0  0  0  0  0           0  0  0
   14.8672   -7.9398    0.0000 F   0  0  0  0  0  0           0  0  0
   15.6704   -4.6384    0.0000 N   0  0  3  0  0  0           0  0  0
   16.3840   -4.2245    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3783   -3.4031    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6618   -2.9934    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9494   -3.4114    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9535   -4.2390    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1243   -7.1434    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1236   -7.9684    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6709   -4.2594    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 16 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
 12  7  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 25 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  4  7  1  0     0  0
 29 31  1  0     0  0
 14 15  2  0     0  0
 29 32  1  0     0  0
  3  4  2  0     0  0
 28 33  1  0     0  0
 33 34  1  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 33 38  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
  8  9  1  0     0  0
  2 39  1  0     0  0
 18 19  2  0     0  0
 39 40  1  0     0  0
 19 14  1  0     0  0
 19 41  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.33629907461035

><pIC50 value against TTDC00161>
7.4089353929735

$$$$

          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 TTDS00008>
6.25570701687732

><pIC50 value against TTDC00161>
6.16877030613294

$$$$

          11290711592D 1   1.00000     0.00000     0

 39 45  0     0  0            999 V2000
   -0.5169  -10.1310    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5181  -10.9565    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1952  -11.3685    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1934   -9.7193    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9070  -10.1274    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9073  -10.9565    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6960  -11.2126    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6955   -9.8710    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1801  -10.5429    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3409   -9.7027    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0010  -10.4592    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4835  -11.1281    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3046  -11.0482    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0309   -9.1185    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8522   -9.0338    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0255   -8.2266    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3112   -7.8122    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6966   -8.3636    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2299   -9.7197    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7782   -7.8933    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9514  -11.9951    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7567  -12.1652    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3068  -11.5527    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9426  -10.1314    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6491   -9.7200    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9424  -10.9545    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3634  -10.1289    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0747   -9.7165    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7812  -10.1246    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7860  -10.9487    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0759  -11.3627    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3649  -10.9522    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5009  -11.3566    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6552   -8.9476    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1632   -9.6151    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6474  -10.2892    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4378  -10.0355    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4395   -9.2056    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1068   -8.7237    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 10 35  1  0     0  0
 27 28  2  0     0  0
 11 12  1  0     0  0
 28 29  1  0     0  0
 12 13  1  0     0  0
 29 30  2  0     0  0
 36 13  1  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 14 15  2  0     0  0
 30 33  1  0     0  0
 35 36  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 34 35  2  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
 15 16  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDC00161>
8.69897000433602

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   -3.6521  -14.3827    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6534  -15.2078    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9426  -15.6194    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9446  -13.9713    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2287  -14.3788    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2235  -15.2078    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4336  -15.4591    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4419  -14.1178    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9538  -14.7849    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1124  -13.3645    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2928  -13.2678    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1315  -12.4584    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8515  -12.0548    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4576  -12.6148    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1989  -13.9385    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1320  -14.6942    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3543  -15.3549    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1737  -15.2660    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0160  -13.8437    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5071  -14.5066    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2894  -14.2446    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2819  -13.4194    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4949  -13.1718    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9428  -12.9299    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6156  -12.1145    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3646  -13.9722    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3654  -13.1498    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.0779  -12.7392    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0765  -14.3839    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0786  -11.9168    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1733  -16.2392    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3676  -16.4038    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1071  -17.1838    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1780  -15.7883    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
  7 31  1  0     0  0
 13 14  1  0     0  0
 31 32  1  0     0  0
 14 10  1  0     0  0
 32 33  1  0     0  0
 15 16  2  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00161>
7.52287874528034

$$$$

          11280715052D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    4.9917   -4.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -5.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4917   -4.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2500   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -6.4500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0375   -6.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0625   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0000   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3125   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  3  2  0     0  0
  9  6  1  0     0  0
 10  6  1  0     0  0
 11 15  2  0     0  0
 12  4  1  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 20  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19  8  1  0     0  0
 20 24  1  0     0  0
 21 14  1  0     0  0
 22 13  1  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 16  1  0     0  0
 26 25  2  0     0  0
 27 25  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
  3  4  1  0     0  0
 14 13  1  0     0  0
 11  8  1  0     0  0
 20 23  2  0     0  0
 30 29  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.56863623584101

><pIC50 value against TTDC00161>
6.82390874094432

$$$$

  SciTegic05231210502D

 39 43  0  0  0  0            999 V2000
   10.2954    3.7321    0.0000 F   0  0
   11.0098    3.3196    0.0000 C   0  0
   11.7243    3.7321    0.0000 C   0  0
   12.4388    3.3196    0.0000 C   0  0
   12.4388    2.4946    0.0000 C   0  0
   11.7243    2.0821    0.0000 C   0  0
   11.0098    2.4946    0.0000 C   0  0
   10.2954    2.0821    0.0000 N   0  0
    9.5809    2.4946    0.0000 C   0  0
    9.5809    3.3196    0.0000 O   0  0
    8.8664    2.0821    0.0000 N   0  0
    8.8664    1.2571    0.0000 C   0  0
    9.5809    0.8446    0.0000 C   0  0
    9.5809    0.0196    0.0000 C   0  0
    8.8664   -0.3929    0.0000 C   0  0
    8.8664   -1.2179    0.0000 O   0  0
    8.1520   -1.6304    0.0000 C   0  0
    8.1520   -2.4554    0.0000 C   0  0
    7.4375   -2.8679    0.0000 C   0  0
    6.7230   -2.4554    0.0000 C   0  0
    5.9384   -2.7103    0.0000 N   0  0
    5.4535   -2.0429    0.0000 C   0  0
    4.6285   -2.0429    0.0000 N   0  0
    4.2160   -2.7573    0.0000 C   0  0
    4.6285   -3.4718    0.0000 O   0  0
    3.3910   -2.7573    0.0000 C   0  0
    2.9061   -3.4248    0.0000 C   0  0
    2.1214   -3.1698    0.0000 C   0  0
    2.1214   -2.3448    0.0000 C   0  0
    2.9061   -2.0899    0.0000 O   0  0
    5.9384   -1.3754    0.0000 N   0  0
    6.7230   -1.6304    0.0000 C   0  0
    7.4375   -1.2179    0.0000 C   0  0
    8.1520    0.0196    0.0000 C   0  0
    8.1520    0.8446    0.0000 C   0  0
   13.1533    2.0821    0.0000 C   0  0
   13.8677    1.6696    0.0000 F   0  0
   12.7408    1.3677    0.0000 F   0  0
   13.5658    2.7966    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 26 30  1  0
 22 31  2  0
 31 32  1  0
 20 32  1  0
 32 33  2  0
 17 33  1  0
 15 34  1  0
 34 35  2  0
 12 35  1  0
  5 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
M  END

><pIC50 value against TTDS00008>
8.29242982390206

><pIC50 value against TTDC00161>
8.2839966563652

$$$$

          11290713132D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    8.5861  -18.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5849  -18.9107    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2997  -19.3235    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0162  -18.9102    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0133  -18.0797    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2979  -17.6705    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7313  -19.3216    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7277  -20.1469    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4420  -20.5582    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1568  -20.1445    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1528  -19.3153    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4380  -18.9077    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4332  -18.0827    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1452  -17.6661    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8588  -18.0751    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5704  -17.6591    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5661  -16.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8442  -16.4251    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1356  -16.8434    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2871  -18.0678    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2915  -18.8928    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9993  -17.6515    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7160  -18.0602    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7183  -18.8844    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4341  -19.2930    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1473  -18.8767    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1403  -18.0474    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4239  -17.6426    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4381  -20.1180    0.0000 C   0  0  3  0  0  0           0  0  0
   16.4333  -20.9417    0.0000 F   0  0  0  0  0  0           0  0  0
   17.2631  -20.1184    0.0000 F   0  0  0  0  0  0           0  0  0
   15.6131  -20.1190    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8701  -19.3226    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8695  -20.1476    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4167  -16.4386    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  5  1  0     0  0
 16 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
 12  7  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 25 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  4  7  1  0     0  0
 29 31  1  0     0  0
 14 15  2  0     0  0
 29 32  1  0     0  0
  3  4  2  0     0  0
  2 33  1  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
  7  8  2  0     0  0
 19 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.01322826573375

><pIC50 value against TTDC00161>
8

$$$$

  SciTegic01161211252D

 42 47  0  0  0  0            999 V2000
   12.7692   -9.2840    0.0000 C   0  0
   12.7680  -10.1121    0.0000 C   0  0
   13.4836  -10.5254    0.0000 C   0  0
   14.2007  -10.1117    0.0000 N   0  0
   14.1978   -9.2803    0.0000 C   0  0
   13.4818   -8.8708    0.0000 C   0  0
   14.9115   -8.8647    0.0000 O   0  0
   15.6282   -9.2749    0.0000 C   0  0
   15.6279  -10.0984    0.0000 C   0  0
   16.3438  -10.5085    0.0000 C   0  0
   17.0584  -10.0929    0.0000 C   0  0
   16.3362   -8.8564    0.0000 C   0  0
   17.0507   -9.2631    0.0000 C   0  0
   17.7581   -8.8477    0.0000 C   0  0
   17.7522   -8.0258    0.0000 C   0  0
   17.0329   -7.6210    0.0000 C   0  0
   16.3285   -8.0387    0.0000 C   0  0
   13.4764   -8.0479    0.0000 C   0  0
   14.1920   -7.6334    0.0000 C   0  0
   14.1899   -6.8084    0.0000 C   0  0
   13.4730   -6.3968    0.0000 N   0  0
   12.7567   -6.8163    0.0000 C   0  0
   12.7623   -7.6399    0.0000 N   0  0
   17.7761  -10.5012    0.0000 N   0  0
   18.5556  -10.2307    0.0000 C   0  0
   19.2352  -10.6998    0.0000 N   0  0
   18.7974   -9.4375    0.0000 N   0  0
   19.6230   -9.4211    0.0000 C   0  0
   19.8888  -10.1992    0.0000 C   0  0
   20.6940  -10.3566    0.0000 C   0  0
   21.2340   -9.7369    0.0000 C   0  0
   20.9634   -8.9572    0.0000 C   0  0
   20.1589   -8.8034    0.0000 C   0  0
   12.0388   -6.4081    0.0000 N   0  0
   11.3264   -6.8256    0.0000 C   0  0
   10.6086   -6.4174    0.0000 C   0  0
    9.8962   -6.8349    0.0000 C   0  0
    9.8888   -6.0016    0.0000 C   0  0
   11.1900   -5.8264    0.0000 C   0  0
    9.1783   -6.4267    0.0000 N   0  0
    8.4658   -6.8442    0.0000 C   0  0
    9.1729   -5.6009    0.0000 C   0  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
 25 26  1  0
  5  6  2  0
  6  1  1  0
 26 29  1  0
 28 27  1  0
 27 25  2  0
 12 13  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 33 28  1  0
 15 16  2  0
 22 34  1  0
  7  8  1  0
 34 35  1  0
 16 17  1  0
 35 36  1  0
 17 12  2  0
 36 37  1  0
 36 38  1  0
  8  9  2  0
 36 39  1  0
 18 19  2  0
 37 40  1  0
  4  5  1  0
 40 41  1  0
 19 20  1  0
 40 42  1  0
M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDC00161>
7.08618614761628

$$$$

          02060813462D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    8.3448  -19.3281    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3435  -20.1558    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0565  -20.5686    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7758  -20.1552    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7726  -19.3242    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0545  -18.9153    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4907  -20.5671    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2047  -20.1539    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9196  -20.5657    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2041  -19.3289    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6338  -20.1526    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3442  -20.5671    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0577  -20.1547    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0574  -19.3287    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3376  -18.9170    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6268  -19.3319    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7710  -18.9146    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4864  -19.3255    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4862  -20.1498    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2008  -20.5607    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1957  -18.9101    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9108  -19.3172    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9133  -20.1438    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7001  -20.3970    0.0000 N   0  0  0  0  0  0           0  0  0
   18.1841  -19.7269    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6962  -19.0596    0.0000 N   0  0  0  0  0  0           0  0  0
   19.0091  -19.7245    0.0000 N   0  0  0  0  0  0           0  0  0
   19.4237  -20.4377    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2487  -20.4353    0.0000 O   0  0  0  0  0  0           0  0  0
   19.0133  -21.1534    0.0000 O   0  0  0  0  0  0           0  0  0
   19.4279  -21.8666    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0506  -18.0903    0.0000 S   0  0  0  0  0  0           0  0  0
    8.3343  -17.6812    0.0000 C   0  0  0  0  0  0           0  0  0
 16 11  1  0     0  0
  7  8  1  0     0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 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  2  0     0  0
  4  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
  6 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.26760624017703

><pIC50 value against TTDC00161>
7.2518119729938

$$$$

          08180812492D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    8.0251  -13.1662    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7444  -12.7528    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7412  -11.9217    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0231  -11.5130    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3121  -12.7533    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3145  -11.9234    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5981  -11.5080    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8788  -11.9216    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8803  -12.7547    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5974  -13.1662    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0199  -10.6880    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7328  -10.2727    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3039  -10.2781    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1668  -13.1689    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1686  -13.9939    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1716  -15.6425    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8875  -15.2240    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8825  -14.4012    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4556  -15.2308    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4519  -14.4097    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7400  -14.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0314  -14.4186    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0391  -15.2429    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7515  -15.6447    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3287  -15.6623    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6164  -15.2568    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4488  -10.6826    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1617  -10.2673    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8778  -10.6772    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5907  -10.2619    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3138  -14.0115    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3076  -13.1865    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6025  -14.4294    0.0000 N   0  0  0  0  0  0           0  0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 12 27  1  0     0  0
 11 13  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  9 14  1  0     0  0
 29 30  1  0     0  0
  6  7  2  0     0  0
 22 31  1  0     0  0
 14 15  1  0     0  0
 31 32  2  0     0  0
 15 20  2  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.65757731917779

><pIC50 value against TTDC00161>
5.08092190762393

$$$$

          11280714572D 1   1.00000     0.00000     0

 41 46  0     1  0            999 V2000
   -0.1333   -5.0167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9208   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1333   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -5.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6333   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -8.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2667   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3583   -3.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5542   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -5.8042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8292   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -9.6667    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3583   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -0.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6042   -7.3667    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5417   -0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -8.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -9.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -2.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7792  -10.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6 11  1  0     0  0
  7  4  1  0     0  0
  8  2  2  0     0  0
  9  5  2  0     0  0
 20 10  1  6     0  0
 11 13  1  0     0  0
 12 18  2  0     0  0
 13 25  1  0     0  0
 14  1  1  1     0  0
 15  7  2  0     0  0
 16 15  1  0     0  0
 17 31  1  0     0  0
 18  8  1  0     0  0
 19  6  1  0     0  0
 20 29  1  0     0  0
 21  6  2  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24  7  1  0     0  0
 25 24  2  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
 30 22  1  0     0  0
 31 23  1  0     0  0
 32  9  1  0     0  0
 33 19  1  0     0  0
 34 16  1  0     0  0
 35 17  1  0     0  0
 36 33  1  0     0  0
 37 33  2  0     0  0
 38 34  1  0     0  0
 39 37  1  0     0  0
 40 36  2  0     0  0
 41 39  2  0     0  0
  4  5  1  0     0  0
 28 20  1  0     0  0
 12  9  1  0     0  0
 13 16  2  0     0  0
 17 30  1  0     0  0
 41 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.58004425151024

><pIC50 value against TTDC00161>
6.0301183562535

$$$$

          11290713132D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    3.6819   -1.7249    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6807   -2.5523    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3956   -2.9652    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1120   -2.5518    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1091   -1.7213    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3938   -1.3122    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9660   -2.9642    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2465   -3.3758    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5302   -3.7852    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8206   -3.3658    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1048   -3.7745    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1008   -4.6004    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8185   -5.0157    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5314   -4.6046    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6149   -5.0107    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8271   -2.9632    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8284   -3.7882    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5409   -2.5496    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2561   -2.9610    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2527   -3.7844    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9670   -4.1957    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6818   -3.7820    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6778   -2.9527    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9630   -2.5452    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9679   -5.0207    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9625   -5.8416    0.0000 F   0  0  0  0  0  0           0  0  0
    8.7929   -5.0229    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1429   -5.0225    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9574   -1.7202    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6693   -1.3091    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6657   -0.4877    0.0000 C   0  0  2  0  0  0           0  0  0
    7.9503   -0.0762    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2368   -0.4923    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2387   -1.3199    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8221   -1.3061    0.0000 F   0  0  0  0  0  0           0  0  0
    9.3790   -0.0731    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0947   -0.4835    0.0000 C   0  0  0  0  0  0           0  0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 21 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  1  2  2  0     0  0
 25 28  1  0     0  0
 13 14  2  0     0  0
 24 29  1  0     0  0
 29 30  1  0     0  0
 14  9  1  0     0  0
  2  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
  4 16  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  7  8  3  0     0  0
  5 35  1  0     0  0
 16 17  2  0     0  0
 31 36  1  6     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.99567862621736

><pIC50 value against TTDC00161>
7.85387196432176

$$$$

          11290711592D 1   1.00000     0.00000     0

 41 47  0     0  0            999 V2000
   -0.0722   -4.4870    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0733   -5.3128    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6401   -5.7247    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6383   -4.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3523   -4.4834    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3525   -5.3128    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1415   -5.5688    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1411   -4.2269    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6257   -4.8990    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7869   -4.0585    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4469   -4.8152    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9296   -5.4843    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7509   -5.4045    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4764   -3.4742    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2980   -3.3894    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4714   -2.5818    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7569   -2.1674    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1421   -2.7189    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7853   -4.0755    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2243   -2.2485    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3970   -6.3516    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2026   -6.5217    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7527   -5.9091    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4983   -4.4873    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2049   -4.0758    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4981   -5.3107    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9195   -4.4848    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6311   -4.0723    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3378   -4.4806    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3425   -5.3049    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6323   -5.7191    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9211   -5.3084    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4581   -7.3044    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0487   -4.0716    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.7629   -4.4814    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1017   -3.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6095   -3.9709    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0938   -4.6452    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8844   -4.3915    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8861   -3.5613    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5536   -3.0791    0.0000 C   0  0  0  0  0  0           0  0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 10 37  1  0     0  0
 27 28  2  0     0  0
 11 12  1  0     0  0
 28 29  1  0     0  0
 12 13  1  0     0  0
 29 30  2  0     0  0
 38 13  1  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 14 15  2  0     0  0
 22 33  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
 34 35  1  0     0  0
 29 34  1  0     0  0
 37 38  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 36 37  2  0     0  0
 38 39  2  0     0  0
 39 40  1  0     0  0
 40 36  1  0     0  0
 17 18  1  0     0  0
 40 41  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDC00161>
8.39794000867204

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.7500   -9.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -9.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4917   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -9.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -8.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0542   -9.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1542   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -7.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1542   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4417   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -9.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875  -10.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167  -10.7292    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  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  2  0     0  0
 12 16  1  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 20  1  0     0  0
 17 12  1  0     0  0
 18 24  2  0     0  0
 19 18  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 17  1  0     0  0
 23 17  2  0     0  0
 24 23  1  0     0  0
 25 22  2  0     0  0
 26  9  1  0     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
  4  5  2  0     0  0
  8  7  2  0     0  0
 16 21  2  0     0  0
 18 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.04575749056067

><pIC50 value against TTDC00161>
6.04575749056067

$$$$

          08180812482D 1   1.00000     0.00000     0

 31 36  0     0  0            999 V2000
   -5.1998  -14.6022    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2010  -15.4307    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4852  -15.8440    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4870  -14.1889    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7708  -14.5986    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7659  -15.4261    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9774  -15.6772    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9853  -14.3383    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4992  -15.0032    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3504  -14.1606    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6860  -14.9138    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2042  -15.5772    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3846  -15.4936    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5332  -14.0709    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0531  -14.7419    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7334  -14.4926    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7394  -13.6675    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0435  -13.4071    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4111  -13.1868    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6566  -13.5880    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8442  -13.4971    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6796  -12.6963    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3903  -12.2923    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9941  -12.8434    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9272  -12.3552    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.9154  -14.1894    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9156  -13.3633    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.6306  -14.6025    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5700  -16.3879    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9853  -17.1020    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5744  -17.8187    0.0000 C   0  0  0  0  0  0           0  0  0
 13 15  1  0     0  0
 14 15  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  5  4  2  0     0  0
 17 19  1  0     0  0
 20 21  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 21  1  0     0  0
 20  8  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  4  1  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 10 14  1  0     0  0
  7 29  1  0     0  0
 11 12  1  0     0  0
 29 30  1  0     0  0
 12 13  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDC00161>
6.5654310959658

$$$$

          11290713132D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
   -4.0848   -6.4333    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0859   -7.2607    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3711   -7.6735    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6547   -7.2602    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6575   -6.4297    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3729   -6.0205    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9395   -7.6716    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9431   -8.4969    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2289   -8.9082    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5141   -8.4945    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5180   -7.6653    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2329   -7.2577    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2377   -6.4327    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5256   -6.0161    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1880   -6.4251    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8996   -6.0091    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8952   -5.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1734   -4.7751    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5353   -5.1934    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6162   -6.4178    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6206   -7.2428    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3285   -6.0015    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0452   -6.4102    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0474   -7.2344    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7633   -7.6430    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4765   -7.2267    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4694   -6.3974    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7531   -5.9926    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7672   -8.4680    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7625   -9.2917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5922   -8.4684    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9422   -8.4690    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7454   -5.1676    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4590   -4.7537    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4533   -3.9323    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7368   -3.5226    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0244   -3.9405    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0285   -4.7681    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8007   -7.6726    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.8014   -8.4976    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2541   -4.7886    0.0000 Cl  0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 16 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
 12  7  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 25 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  4  7  1  0     0  0
 29 31  1  0     0  0
 14 15  2  0     0  0
 29 32  1  0     0  0
  3  4  2  0     0  0
 28 33  1  0     0  0
 33 34  1  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 33 38  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
  8  9  1  0     0  0
  2 39  1  0     0  0
 18 19  2  0     0  0
 39 40  1  0     0  0
 19 14  1  0     0  0
 19 41  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.17069622716897

><pIC50 value against TTDC00161>
7.52287874528034

$$$$

          11290713132D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   -2.8264  -19.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8276  -20.5732    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1128  -20.9860    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3963  -20.5727    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3992  -19.7422    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1146  -19.3330    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1170  -18.5080    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4038  -18.0934    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6866  -18.5082    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0261  -18.0943    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0241  -17.2684    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6966  -16.8582    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4064  -17.2745    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5410  -19.3335    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5378  -18.5075    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2515  -18.0953    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9668  -18.5080    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.9640  -19.3373    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2497  -19.7458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7416  -18.5050    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7437  -19.3300    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4551  -18.0907    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1706  -18.5014    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1701  -19.3261    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8848  -19.7367    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5992  -19.3224    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5945  -18.4931    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792  -18.0862    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1230  -16.8656    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8864  -20.5617    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8792  -21.3833    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7114  -20.5645    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0614  -20.5623    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8740  -17.2612    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5858  -16.8442    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  5  1  0     0  0
 10 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
 13  8  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 13 29  1  0     0  0
  1 14  1  0     0  0
 25 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 30 32  1  0     0  0
  3  4  2  0     0  0
 30 33  1  0     0  0
 15 16  1  0     0  0
 28 34  1  0     0  0
  7  8  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.23657200643706

><pIC50 value against TTDC00161>
7.36653154442041

$$$$

          11290713132D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    2.7402   -2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7390   -3.7356    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4539   -4.1485    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1703   -3.7352    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1674   -2.9046    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4521   -2.4955    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0210   -4.1498    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3075   -4.5639    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5940   -4.9780    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1184   -4.5633    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8314   -4.9767    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8299   -5.8026    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1095   -6.2133    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6006   -5.7974    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5429   -6.2177    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8854   -4.1465    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8867   -4.9715    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5992   -3.7329    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3144   -4.1443    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3110   -4.9677    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0253   -5.3790    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7401   -4.9653    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7361   -4.1361    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0213   -3.7285    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0262   -6.2040    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0208   -7.0250    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8512   -6.2063    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2012   -6.2058    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0157   -2.9035    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7276   -2.4925    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7240   -1.6711    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0086   -1.2595    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2951   -1.6756    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2970   -2.5033    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8804   -2.4894    0.0000 F   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 21 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  1  2  2  0     0  0
 25 28  1  0     0  0
 13 14  2  0     0  0
 24 29  1  0     0  0
 29 30  1  0     0  0
 14  9  1  0     0  0
  2  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
  4 16  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  7  8  3  0     0  0
  5 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.31875876262441

><pIC50 value against TTDC00161>
7.76955107862173

$$$$

          08180812482D 1   1.00000     0.00000     0

 32 37  0     0  0            999 V2000
    3.3114  -14.2067    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3102  -15.0351    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0260  -15.4486    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0242  -13.7933    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7405  -14.2030    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7454  -15.0306    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5340  -15.2817    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5261  -13.9427    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0121  -14.6077    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1610  -13.7651    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8254  -14.5182    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3073  -15.1817    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1269  -15.0980    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9783  -13.6754    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4584  -14.3463    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2450  -14.0970    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2509  -13.2719    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4680  -13.0115    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9227  -12.7912    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8547  -13.1924    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6672  -13.1015    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8318  -12.3006    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1211  -11.8966    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5173  -12.4478    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5842  -11.9596    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5958  -13.7937    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5956  -12.9676    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8829  -14.2070    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9413  -15.9924    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5261  -16.7066    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9369  -17.4233    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5217  -18.1375    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  5  4  2  0     0  0
 17 19  1  0     0  0
 20 21  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 21  1  0     0  0
 20  8  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  4  1  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 10 14  1  0     0  0
  7 29  1  0     0  0
 11 12  1  0     0  0
 29 30  1  0     0  0
 12 13  1  0     0  0
 30 31  1  0     0  0
 13 15  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.58502665202918

><pIC50 value against TTDC00161>
6.52287874528034

$$$$

  SciTegic01161211233D

 29 33  0  0  0  0            999 V2000
    4.8770  -24.3214    0.0000 C   0  0
    4.8654  -25.1494    0.0000 C   0  0
    5.5757  -25.5718    0.0000 C   0  0
    6.2981  -25.1670    0.0000 C   0  0
    6.3056  -24.3357    0.0000 C   0  0
    5.5947  -23.9171    0.0000 C   0  0
    7.0245  -23.9289    0.0000 C   0  0
    7.7797  -24.2709    0.0000 N   0  0
    7.1219  -23.1078    0.0000 S   0  0
    7.9312  -22.9431    0.0000 C   0  0
    8.3354  -23.6607    0.0000 C   0  0
    9.1544  -23.6694    0.0000 C   0  0
    9.5754  -22.9621    0.0000 C   0  0
    9.1711  -22.2445    0.0000 C   0  0
    8.3459  -22.2341    0.0000 C   0  0
    4.1448  -25.5529    0.0000 N   0  0
    3.4351  -25.1305    0.0000 C   0  0
    3.4465  -24.3048    0.0000 N   0  0
    2.7376  -23.8823    0.0000 C   0  0
    2.0160  -24.2858    0.0000 N   0  0
    5.6027  -23.0912    0.0000 O   0  0
    6.3217  -22.6852    0.0000 C   0  0
    2.7170  -25.5345    0.0000 C   0  0
    2.0081  -25.1168    0.0000 C   0  0
    1.3917  -25.6618    0.0000 N   0  0
    1.7196  -26.4166    0.0000 C   0  0
    2.7492  -23.0566    0.0000 O   0  0
    3.4700  -22.6535    0.0000 C   0  0
    2.5388  -26.3377    0.0000 C   0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 24  1  0
 23 17  1  0
  9  7  1  0
  6 21  1  0
 10 11  2  0
 21 22  1  0
 23 24  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
 24 25  1  0
 25 26  1  0
 26 29  2  0
 29 23  1  0
  5  7  1  0
 19 27  1  0
 10 15  1  0
 27 28  1  0
M  END

><pIC50 value against TTDS00008>
6.01772876696043

><pIC50 value against TTDC00161>
5.60205999132796

$$$$

          11290711592D 1   1.00000     0.00000     0

 39 45  0     0  0            999 V2000
   10.9320    0.0915    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9308   -0.7340    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6441   -1.1459    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6423    0.5034    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3560    0.0951    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3563   -0.7340    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1450   -0.9900    0.0000 N   0  0  3  0  0  0           0  0  0
   13.1445    0.3515    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6291   -0.3204    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7898    0.5198    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4499   -0.2367    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9324   -0.9055    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7535   -0.8257    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4798    1.1040    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3011    1.1887    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4744    1.9961    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7602    2.4103    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1456    1.8591    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2190    0.5029    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2271    2.3293    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4003   -1.7726    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2056   -1.9426    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7557   -1.3302    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5063    0.0912    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7999    0.5026    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5065   -0.7319    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0855    0.0937    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3742    0.5060    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6677    0.0979    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6629   -0.7261    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3730   -1.1402    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0840   -0.7296    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8029    1.3257    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1079    1.2777    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6121    0.6074    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0977   -0.0710    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8927    0.1826    0.0000 N   0  0  0  0  0  0           0  0  0
   16.8958    1.0169    0.0000 N   0  0  3  0  0  0           0  0  0
   17.5640    1.4977    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 10 35  1  0     0  0
 27 28  2  0     0  0
 11 12  1  0     0  0
 28 29  1  0     0  0
 12 13  1  0     0  0
 29 30  2  0     0  0
 36 13  1  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 14 15  2  0     0  0
 25 33  1  0     0  0
 35 36  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 34 35  2  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
 15 16  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.15490195998574

><pIC50 value against TTDC00161>
8.69897000433602

$$$$

          11280715422D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    0.2417   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.3000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -1.5375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1833   -0.3000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1833   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2250    2.7208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6667   -1.1167    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.9083    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    3.3958    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4625    0.9375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6125    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11 12  1  0     0  0
 12 10  1  0     0  0
 13  2  1  0     0  0
 14 18  1  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17  9  1  0     0  0
 18 20  2  0     0  0
 19  6  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 23  1  0     0  0
 26 24  2  0     0  0
 27 26  1  0     0  0
  5  2  2  0     0  0
 27 25  2  0     0  0
 14 10  2  0     0  0
 11  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.45593195564972

><pIC50 value against TTDC00161>
6

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
    0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0625    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.10237290870956

><pIC50 value against TTDC00161>
6.58502665202918

$$$$

  SciTegic01161211262D

 34 37  0  0  0  0            999 V2000
   -4.7912    0.6188    0.0000 C   0  0
   -4.7925   -0.2088    0.0000 C   0  0
   -4.0795   -0.6217    0.0000 C   0  0
   -3.3602   -0.2083    0.0000 C   0  0
   -3.3633    0.6228    0.0000 C   0  0
   -4.0815    1.0316    0.0000 C   0  0
   -4.0853    1.8566    0.0000 N   0  0
   -3.3729    2.2724    0.0000 C   0  0
   -3.3767    3.0974    0.0000 O   0  0
   -2.6564    1.8633    0.0000 N   0  0
   -1.9438    2.2791    0.0000 C   0  0
   -1.2304    1.8689    0.0000 C   0  0
   -0.5183    2.2841    0.0000 C   0  0
   -0.5217    3.1100    0.0000 C   0  0
   -1.2431    3.5189    0.0000 C   0  0
   -1.9523    3.1015    0.0000 C   0  0
   -4.0808   -1.4432    0.0000 C   0  0
   -3.4149   -2.6002    0.0000 S   0  0
   -3.3277   -1.7798    0.0000 C   0  0
   -4.2221   -2.7707    0.0000 C   0  0
   -4.6289   -2.0576    0.0000 C   0  0
   -5.4479   -2.0543    0.0000 C   0  0
   -5.8612   -2.7633    0.0000 N   0  0
   -5.4495   -3.4771    0.0000 C   0  0
   -4.6317   -3.4769    0.0000 N   0  0
   -5.8576   -1.3382    0.0000 N   0  0
   -2.6126   -1.3682    0.0000 C   0  0
    0.1979    1.8745    0.0000 C   0  0
   -1.8987   -1.7817    0.0000 C   0  0
   -1.1837   -1.3701    0.0000 C   0  0
   -0.4697   -1.7835    0.0000 N   0  0
   -1.1826   -0.5451    0.0000 O   0  0
   -0.4708   -2.6085    0.0000 C   0  0
    0.2453   -1.3718    0.0000 C   0  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 19 27  1  0
  1  2  2  0
 13 28  1  0
 13 14  2  0
 27 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 30 32  2  0
 15 16  2  0
 31 33  1  0
 16 11  1  0
 31 34  1  0
M  END

><pIC50 value against TTDS00008>
6.68

><pIC50 value against TTDC00161>
6.85387196432176

$$$$

          05080814032D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    8.6039  -11.2418    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6027  -12.0690    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3173  -12.4816    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3155  -10.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0306  -11.2382    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0355  -12.0690    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8271  -12.3211    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3115  -11.6461    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8192  -10.9769    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3130  -10.0045    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0673  -10.1956    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8743  -10.0205    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1246   -9.2355    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5689   -8.6249    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7597   -8.8046    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5131   -9.5893    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8181   -7.8387    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6236   -7.6614    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8728   -6.8753    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1799   -8.2703    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6782   -6.6979    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2331   -7.3090    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0379   -7.1323    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2877   -6.3455    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7267   -5.7352    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9240   -5.9151    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3658   -5.3080    0.0000 F   0  0  0  0  0  0           0  0  0
   15.5938   -7.7415    0.0000 C   0  0  3  0  0  0           0  0  0
   16.1735   -8.3221    0.0000 F   0  0  0  0  0  0           0  0  0
   14.9973   -8.3109    0.0000 F   0  0  0  0  0  0           0  0  0
   16.1934   -7.1753    0.0000 F   0  0  0  0  0  0           0  0  0
    9.3207  -13.3084    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6044  -13.7194    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6031  -14.5433    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3174  -14.9572    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0345  -14.5413    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0322  -13.7187    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7496  -14.9519    0.0000 S   0  0  3  0  0  0           0  0  0
   11.4585  -15.3613    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1612  -14.2372    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3435  -15.6697    0.0000 O   0  0  0  0  0  0           0  0  0
  9  5  1  0     0  0
 18 20  2  0     0  0
  4  1  1  0     0  0
 19 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  2  3  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  3  6  2  0     0  0
 23 28  1  0     0  0
 13 14  2  0     0  0
 28 29  1  0     0  0
  1  2  2  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 28 31  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
 32 33  2  0     0  0
 16 11  1  0     0  0
 33 34  1  0     0  0
  9 11  1  0     0  0
 34 35  2  0     0  0
  6  7  1  0     0  0
 35 36  1  0     0  0
 14 17  1  0     0  0
 36 37  2  0     0  0
 37 32  1  0     0  0
  3 32  1  0     0  0
  7  8  1  0     0  0
 36 38  1  0     0  0
 17 18  1  0     0  0
 38 39  1  0     0  0
  8  9  2  0     0  0
 38 40  2  0     0  0
 18 19  1  0     0  0
 38 41  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.3767507096021

><pIC50 value against TTDC00161>
7.76955107862173

$$$$

  CDK    6/4/10,11:42

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.1996    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    0.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    2.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    3.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -0.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -0.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189    3.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    3.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
8.60205999132796

><pIC50 value against TTDC00161>
6.13076828026902

$$$$

  SciTegic01161211252D

 35 40  0  0  0  0            999 V2000
    9.6394  -15.6853    0.0000 C   0  0
    9.6383  -16.5147    0.0000 C   0  0
   10.3549  -16.9286    0.0000 C   0  0
   11.0732  -16.5142    0.0000 N   0  0
   11.0703  -15.6816    0.0000 C   0  0
   10.3531  -15.2714    0.0000 C   0  0
   11.7850  -15.2654    0.0000 O   0  0
   12.5028  -15.6762    0.0000 C   0  0
   12.5026  -16.5009    0.0000 C   0  0
   13.2196  -16.9117    0.0000 C   0  0
   13.9353  -16.4954    0.0000 C   0  0
   13.2119  -15.2571    0.0000 C   0  0
   13.9276  -15.6644    0.0000 C   0  0
   14.6361  -15.2484    0.0000 C   0  0
   14.6301  -14.4251    0.0000 C   0  0
   13.9097  -14.0197    0.0000 C   0  0
   13.2042  -14.4381    0.0000 C   0  0
   10.3478  -14.4472    0.0000 C   0  0
   11.0645  -14.0322    0.0000 C   0  0
   11.0624  -13.2058    0.0000 C   0  0
   10.3443  -12.7937    0.0000 N   0  0
    9.6269  -13.2137    0.0000 C   0  0
    9.6325  -14.0387    0.0000 N   0  0
   14.6542  -16.9044    0.0000 N   0  0
   15.4348  -16.6335    0.0000 C   0  0
   16.1154  -17.1033    0.0000 N   0  0
   15.6769  -15.8390    0.0000 N   0  0
   16.5038  -15.8226    0.0000 C   0  0
   16.7702  -16.6020    0.0000 C   0  0
   17.5765  -16.7596    0.0000 C   0  0
   18.1174  -16.1389    0.0000 N   0  0
   17.8463  -15.3579    0.0000 C   0  0
   17.0406  -15.2040    0.0000 C   0  0
    8.9080  -12.8049    0.0000 N   0  0
    8.1944  -13.2231    0.0000 C   0  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
 25 26  1  0
  5  6  2  0
  6  1  1  0
 26 29  1  0
 28 27  1  0
 27 25  2  0
 12 13  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 33 28  1  0
 15 16  2  0
 22 34  1  0
  7  8  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
5.19667947642125

><pIC50 value against TTDC00161>
7.06550154875643

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    0.0318  -13.7437    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7511  -13.3303    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7480  -12.4992    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0298  -12.0905    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6812  -13.3308    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6787  -12.5009    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3951  -12.0855    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1145  -12.4991    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1129  -13.3322    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3959  -13.7437    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0267  -11.2655    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7396  -10.8502    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6894  -10.8556    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8264  -13.7464    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8247  -14.5714    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8217  -16.2200    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1058  -15.8015    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1108  -14.9787    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5376  -15.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5413  -14.9872    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2532  -14.5816    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9620  -14.9961    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9541  -15.8204    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2417  -16.2222    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6646  -16.2398    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.3769  -15.8343    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4556  -11.2601    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8653  -11.9734    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2756  -11.2566    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6795  -14.5890    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6858  -13.7640    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.3908  -15.0069    0.0000 N   0  0  0  0  0  0           0  0  0
 15 20  2  0     0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 12 27  1  0     0  0
 11 13  2  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
  9 14  1  0     0  0
 22 30  1  0     0  0
  6  7  2  0     0  0
 30 31  2  0     0  0
 14 15  1  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9.43179827593301

><pIC50 value against TTDC00161>
5.74472749489669

$$$$

          11280715052D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    4.7792   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0542   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -5.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0667   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5917   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -3.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3375   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8 10  2  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12 16  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  7  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 11  1  0     0  0
 22 19  2  0     0  0
 23 19  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
  3  5  2  0     0  0
  8  7  1  0     0  0
 16 17  2  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.36653154442041

><pIC50 value against TTDC00161>
6.36653154442041

$$$$

  SciTegic01161211232D

 32 35  0  0  0  0            999 V2000
    3.8944  -25.6357    0.0000 C   0  0
    3.8932  -26.4634    0.0000 C   0  0
    4.6061  -26.8763    0.0000 C   0  0
    5.3256  -26.4628    0.0000 C   0  0
    5.3224  -25.6317    0.0000 C   0  0
    4.6042  -25.2230    0.0000 C   0  0
    4.6003  -24.3979    0.0000 N   0  0
    5.3129  -23.9820    0.0000 C   0  0
    5.3091  -23.1570    0.0000 O   0  0
    6.0293  -24.3912    0.0000 N   0  0
    6.7419  -23.9754    0.0000 C   0  0
    7.4554  -24.3855    0.0000 C   0  0
    8.1674  -23.9703    0.0000 C   0  0
    8.1640  -23.1445    0.0000 C   0  0
    7.4426  -22.7355    0.0000 C   0  0
    6.7335  -23.1530    0.0000 C   0  0
    4.6048  -27.6979    0.0000 C   0  0
    5.2709  -28.8548    0.0000 S   0  0
    5.3580  -28.0345    0.0000 C   0  0
    4.4636  -29.0253    0.0000 C   0  0
    4.0568  -28.3122    0.0000 C   0  0
    3.2377  -28.3089    0.0000 C   0  0
    2.8244  -29.0180    0.0000 N   0  0
    3.2361  -29.7319    0.0000 C   0  0
    4.0539  -29.7316    0.0000 N   0  0
    2.8281  -27.5927    0.0000 N   0  0
    6.0731  -27.6228    0.0000 C   0  0
    7.4359  -21.9105    0.0000 C   0  0
    8.1470  -21.4921    0.0000 F   0  0
    6.7180  -21.5038    0.0000 F   0  0
    7.4300  -21.0843    0.0000 F   0  0
    7.4579  -25.2105    0.0000 F   0  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 19 27  1  0
  1  2  2  0
 15 28  1  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 28 30  1  0
 14 15  1  0
 28 31  1  0
  3  4  2  0
 12 32  1  0
M  END

><pIC50 value against TTDS00008>
7.34678748622466

><pIC50 value against TTDC00161>
7.77

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
    3.9301    0.5092    0.0000 C   0  0
    3.9288   -0.3191    0.0000 C   0  0
    4.6425   -0.7324    0.0000 C   0  0
    5.3624   -0.3186    0.0000 C   0  0
    5.3594    0.5133    0.0000 C   0  0
    4.6405    0.9225    0.0000 C   0  0
    4.6366    1.7482    0.0000 N   0  0
    5.3498    2.1644    0.0000 C   0  0
    5.3459    2.9902    0.0000 O   0  0
    6.0669    1.7550    0.0000 N   0  0
    6.7802    2.1712    0.0000 C   0  0
    7.4943    1.7606    0.0000 C   0  0
    8.2070    2.1761    0.0000 C   0  0
    8.2036    3.0028    0.0000 C   0  0
    7.4815    3.4122    0.0000 C   0  0
    6.7717    2.9943    0.0000 C   0  0
    4.6411   -1.5547    0.0000 C   0  0
    5.3077   -2.7128    0.0000 S   0  0
    5.3950   -1.8916    0.0000 C   0  0
    6.1107   -1.4796    0.0000 C   0  0
    4.4998   -2.8834    0.0000 C   0  0
    4.0926   -2.1696    0.0000 C   0  0
    3.2728   -2.1663    0.0000 C   0  0
    2.8591   -2.8761    0.0000 N   0  0
    3.2712   -3.5905    0.0000 C   0  0
    4.0897   -3.5903    0.0000 N   0  0
    2.8627   -1.4495    0.0000 N   0  0
    7.4968    0.9348    0.0000 Cl  0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 22  1  0
  7  8  1  0
  8  9  2  0
 21 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
 12 13  1  0
 23 27  1  0
  1  2  2  0
 12 28  1  0
M  END

><pIC50 value against TTDS00008>
6.47

><pIC50 value against TTDC00161>
6.05

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   11.1444   -1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1432   -2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8581   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8563   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5716   -1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5724   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2877   -2.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0027   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9980   -1.2227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2821   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4284   -2.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143   -2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2777    0.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9900    0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7020    0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4138    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4099    1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6882    1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9794    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1201    1.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8760    1.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2009    2.4921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0067    2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4233    1.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2478    1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6567    2.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2351    3.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4119    3.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -2.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706   -2.4703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622   -2.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1495   -2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1446   -3.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586   -3.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5775   -3.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -3.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4298   -0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4296    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2604    1.6503    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  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 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
  1 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.3767507096021

><pIC50 value against TTDC00161>
7.05551732784983

$$$$

          02060813462D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -5.7859  -24.7047    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7871  -25.5323    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0742  -25.9451    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3548  -25.5318    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3580  -24.7007    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0762  -24.2918    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6400  -25.9436    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9258  -25.5304    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2109  -25.9423    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9266  -24.7054    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4969  -25.5291    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7865  -25.9436    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0728  -25.5312    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0732  -24.7052    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7930  -24.2936    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5037  -24.7084    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6404  -24.2912    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3558  -24.7020    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3557  -25.5264    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0702  -25.9372    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0652  -24.2866    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7803  -24.6938    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7826  -25.5203    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5696  -25.7735    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0536  -25.1034    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5657  -24.4361    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8786  -25.1010    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2932  -25.8142    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1181  -25.8118    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8828  -26.5299    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2974  -27.2432    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0800  -23.4668    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.0755  -26.7702    0.0000 F   0  0  0  0  0  0           0  0  0
 16 11  1  0     0  0
  7  8  1  0     0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 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  2  0     0  0
  4  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
  6 32  1  0     0  0
 15 16  2  0     0  0
  3 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.72124639904717

><pIC50 value against TTDC00161>
5.65955588515988

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    4.6527    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6516    0.2602    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3664   -0.1527    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0828    0.2606    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0800    1.0912    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3646    1.5003    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3681   -0.9755    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6519   -1.3872    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6513   -2.2115    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3662   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0832   -2.2082    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0802   -1.3853    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7936   -0.9710    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5091   -1.3818    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5076   -2.2053    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2223   -2.6159    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9367   -2.2015    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9320   -1.3723    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -0.9654    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2241   -3.4440    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5105   -3.8580    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9394   -3.8551    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9411   -4.6801    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2262   -5.0922    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2275   -5.9165    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9434   -6.3283    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6594   -5.9100    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6545   -5.0871    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5137   -6.3300    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7986   -5.9186    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5150   -7.1550    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2107   -0.1404    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9382    1.4999    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9380    2.3249    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
 20 21  2  0     0  0
 20 22  1  0     0  0
 16 20  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  2  0     0  0
 12  7  1  0     0  0
 24 25  1  0     0  0
  3  7  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 25 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  3  4  2  0     0  0
 29 31  1  0     0  0
 14 15  2  0     0  0
 19 32  1  0     0  0
  7  8  2  0     0  0
  1 33  1  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDC00161>
9

$$$$

          11280715042D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.7542   -8.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -8.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5000   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -9.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -8.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0625   -9.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1542   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -9.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8750   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1542   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8792   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -9.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250  -10.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -3.0792    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  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  2  0     0  0
 12 16  1  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 20  1  0     0  0
 17 12  1  0     0  0
 18 23  1  0     0  0
 19 13  1  0     0  0
 20 14  2  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 18  1  0     0  0
 26  9  1  0     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
 29 25  1  0     0  0
  4  5  2  0     0  0
  8  7  2  0     0  0
 16 19  2  0     0  0
 18 24  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.88272870434424

><pIC50 value against TTDC00161>
5.91364016932525

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    9.2786  -15.3134    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5637  -15.7256    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5650  -16.5498    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2809  -16.9617    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9969  -16.5433    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9920  -15.7204    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2767  -14.4884    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9902  -14.0743    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5613  -14.0776    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5594  -13.2526    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9902   -9.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9891  -10.3732    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7039  -10.7860    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4203  -10.3727    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4175   -9.5422    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7021   -9.1330    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7056  -11.6088    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9894  -12.0206    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9888  -12.8448    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7037  -13.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4207  -12.8415    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4177  -12.0187    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1311  -11.6044    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8466  -12.0151    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8451  -12.8386    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2742  -12.8349    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2695  -12.0056    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542  -11.5987    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5482  -10.7737    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2757   -9.1335    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2755   -8.3085    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8512  -16.9634    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0968  -16.6306    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5457  -17.2445    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9593  -17.9584    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7661  -17.7856    0.0000 C   0  0  0  0  0  0           0  0  0
  7  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 13 17  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
  6  1  1  0     0  0
 24 25  2  0     0  0
 25 10  1  0     0  0
 12 13  1  0     0  0
 10 26  2  0     0  0
  1  2  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
 28 24  1  0     0  0
  1  7  1  0     0  0
 28 29  1  0     0  0
 14 15  1  0     0  0
 11 30  1  0     0  0
  3  4  2  0     0  0
 30 31  1  0     0  0
 15 16  2  0     0  0
  3 32  1  0     0  0
 35 36  2  0     0  0
 16 11  1  0     0  0
 33 34  2  0     0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
 32 33  1  0     0  0
 34 35  1  0     0  0
 36 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.94846160948467

><pIC50 value against TTDC00161>
7.76955107862173

$$$$

          11290711592D 1   1.00000     0.00000     0

 40 46  0     0  0            999 V2000
   -2.2754  -24.6854    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2766  -25.5109    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5633  -25.9229    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5651  -24.2736    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8515  -24.6818    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8512  -25.5109    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625  -25.7669    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0630  -24.4254    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4216  -25.0972    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5824  -24.2571    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2425  -25.0135    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250  -25.6824    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5461  -25.6026    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2724  -23.6729    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0937  -23.5882    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2670  -22.7809    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5527  -22.3666    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0619  -22.9179    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9884  -24.2740    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0197  -22.4477    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1929  -26.5494    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9982  -26.7195    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5483  -26.1070    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7011  -24.6858    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4076  -24.2743    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7009  -25.5089    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1219  -24.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8332  -24.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5472  -24.6790    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5507  -25.5030    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8344  -25.9171    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1234  -25.5065    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.2572  -24.2655    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4110  -25.9188    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4047  -24.1695    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8902  -24.8435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6812  -24.5901    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6847  -23.7594    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8958  -23.4996    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3526  -23.2784    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 10 35  1  0     0  0
 27 28  2  0     0  0
 11 12  1  0     0  0
 28 29  1  0     0  0
 12 13  1  0     0  0
 29 30  2  0     0  0
 36 13  1  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 14 15  2  0     0  0
 29 33  1  0     0  0
  3  6  2  0     0  0
 32 34  1  0     0  0
 35 36  1  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 35  2  0     0  0
 16 17  1  0     0  0
 38 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.53760200210104

><pIC50 value against TTDC00161>
9

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    1.7119  -16.2801    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9971  -16.6922    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9984  -17.5165    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7142  -17.9283    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4302  -17.5100    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4254  -16.6871    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2845  -17.9300    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4306  -17.5186    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2858  -18.7550    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7100  -15.4551    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4236  -15.0410    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9946  -15.0442    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9927  -14.2192    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5764  -10.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5776  -11.3398    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8628  -11.7527    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1463  -11.3394    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1492  -10.5088    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8646  -10.0997    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8611  -12.5755    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5773  -12.9872    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5778  -13.8115    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8629  -14.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1460  -13.8082    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1490  -12.9853    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4355  -12.5710    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2800  -12.9818    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2784  -13.8053    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7075  -13.8015    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7028  -12.9723    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9876  -12.5654    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9815  -11.7404    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2910  -10.1001    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2912   -9.2751    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  5  1  0     0  0
  1 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  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 16 20  1  0     0  0
  6  1  1  0     0  0
 25 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  2  0     0  0
 28 13  1  0     0  0
  3  7  1  0     0  0
 13 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  3  4  2  0     0  0
 30 31  2  0     0  0
 31 27  1  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
  7  8  1  0     0  0
 14 33  1  0     0  0
 16 17  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.69897000433602

><pIC50 value against TTDC00161>
8.69897000433602

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.7500   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -8.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -9.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8292   -8.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -9.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -8.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7167   -2.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1542   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -9.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -9.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1500   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -7.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2875   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167  -10.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -9.6875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 11  1  0     0  0
  9 12  3  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
 12 18  1  0     0  0
 13  4  1  0     0  0
 14 19  1  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18 24  1  0     0  0
 19 22  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 16  2  0     0  0
 23 25  1  0     0  0
 24 26  2  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 13  1  0     0  0
 28 13  1  0     0  0
  3  5  2  0     0  0
  7  8  2  0     0  0
 19 21  2  0     0  0
 18 23  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.88941028970075

><pIC50 value against TTDC00161>
6.01322826573375

$$$$

          05080814032D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -0.5139   -9.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5151  -10.6023    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1997  -11.0152    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1979   -9.3622    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9133   -9.7713    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9136  -10.6024    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7040  -10.8590    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7036   -9.5143    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1936  -10.1903    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9879   -9.9331    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9888   -9.0982    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1951   -8.8395    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6571  -10.4180    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6563  -11.2430    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4406  -11.4987    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9263  -10.8318    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4420  -10.1639    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1999  -11.8402    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5144  -12.2529    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5142  -13.0779    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7513  -10.8326    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750  -10.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125  -11.5436    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6375  -11.5436    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0471  -12.2587    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8714  -12.2591    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2847  -11.5441    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8678  -10.8272    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0449  -10.8304    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2290  -11.8406    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9434  -12.2533    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6556  -11.8422    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3678  -12.2514    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3718  -13.0767    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6574  -13.4912    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9390  -13.0804    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0878  -13.4867    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 16 21  1  0     0  0
  5  6  1  0     0  0
 21 22  3  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  6  7  1  0     0  0
 19 31  1  0     0  0
  7  9  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 32 37  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 10 13  1  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00161>
5.31184724440843

$$$$

  CDK    6/4/10,11:41

 39 44  0  0  0  0  0  0  0  0999 V2000
    0.3777   -9.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766  -10.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914  -10.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -9.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050   -9.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057  -10.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210  -10.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361  -10.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -9.5894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   -9.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382  -10.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524  -10.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -8.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -7.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -8.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -7.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432   -7.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -6.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127   -7.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534   -6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -7.0260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343   -5.8745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400   -5.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566   -6.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -6.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8901   -5.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4684   -4.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453   -4.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672  -10.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813  -10.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961  -10.8370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045  -10.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171  -10.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220  -11.6538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081  -12.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892  -11.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384  -12.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368   -9.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370   -8.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  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 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
  1 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.83268266525182

><pIC50 value against TTDC00161>
7.35654732351381

$$$$

  CDK    6/4/10,11:41

 41 46  0  0  0  0  0  0  0  0999 V2000
    2.9848   -6.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -7.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -7.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -5.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123   -6.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -7.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -7.4115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437   -6.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388   -6.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206   -5.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667   -7.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -7.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161   -4.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -4.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505   -3.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5307   -3.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198   -3.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628   -3.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176   -3.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0412   -2.4499    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510   -2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2678   -2.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0927   -2.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5016   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0797   -1.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2563   -1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -7.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -7.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -7.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020   -6.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -7.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218   -8.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -8.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -8.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -8.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4850   -0.8266    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2681   -5.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636   -4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872   -4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859   -3.2836    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 19 22  1  0  0  0  0 
 21 20  1  0  0  0  0 
 20 18  1  0  0  0  0 
 15 18  1  0  0  0  0 
  2 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
  5  6  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 13  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  6  7  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
  1  2  2  0  0  0  0 
  7  8  2  0  0  0  0 
 40 15  2  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 
  5  4  2  0  0  0  0 
 32 35  1  0  0  0  0 
 15 16  1  0  0  0  0 
  8  9  1  0  0  0  0 
 25 36  1  0  0  0  0 
 16 17  2  0  0  0  0 
  1 37  1  0  0  0  0 
 17 14  1  0  0  0  0 
 37 38  1  0  0  0  0 
 14 39  2  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  1  0  0  0  0 
  4  1  1  0  0  0  0 
 17 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.64781748188864

><pIC50 value against TTDC00161>
6.21112488422458

$$$$

          08180812482D 1   1.00000     0.00000     0

 27 32  0     0  0            999 V2000
   13.2554    1.5671    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2543    0.7381    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9681    0.3223    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9663    1.9788    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6849    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6896    0.7425    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4794    0.4908    0.0000 N   0  0  3  0  0  0           0  0  0
   15.4717    1.8315    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9590    1.1636    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1081    2.0066    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7732    1.2559    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2564    0.5894    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0768    0.6761    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9262    2.0991    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4077    1.4254    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1955    1.6752    0.0000 N   0  0  0  0  0  0           0  0  0
   19.2013    2.5010    0.0000 N   0  0  3  0  0  0           0  0  0
   18.4172    2.7619    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8718    2.9832    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7998    2.5794    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6131    2.6731    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7795    3.4749    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0664    3.8774    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4630    3.3258    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5336    3.8153    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8892   -0.2221    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4717   -0.9344    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 10 14  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 14 15  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  5  4  2  0     0  0
 17 19  1  0     0  0
 20 21  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 21  1  0     0  0
 20  8  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  4  1  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
  7 26  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDC00161>
5.95821268102825

$$$$

          11280715482D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.5417   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -3.2875    0.0000 S   0  0  0  0  0  0           0  0  0
    7.1167    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -3.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1125   -2.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5750   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250    1.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7000    1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1125   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -0.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8250    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9 13  2  0     0  0
 10  3  1  0     0  0
 11 18  1  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  6  2  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18 21  1  0     0  0
 19  4  1  0     0  0
 20 12  1  0     0  0
 21 16  2  0     0  0
 22 15  1  0     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
  3  4  2  0     0  0
  9  7  1  0     0  0
 18 22  2  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00161>
5.92081875395237

$$$$

  SciTegic01161211252D

 34 40  0  0  0  0            999 V2000
   12.1676   -4.4381    0.0000 C   0  0
   11.7460   -5.1424    0.0000 C   0  0
   12.1409   -5.8619    0.0000 C   0  0
   12.9658   -5.8774    0.0000 C   0  0
   10.5140   -4.4304    0.0000 C   0  0
   10.9214   -5.1502    0.0000 C   0  0
    6.1583   -3.4583    0.0000 C   0  0
    6.1583   -4.2833    0.0000 C   0  0
    6.8704   -4.6917    0.0000 O   0  0
    7.5824   -4.2833    0.0000 C   0  0
    7.5824   -3.4583    0.0000 C   0  0
    6.8704   -3.0417    0.0000 C   0  0
    8.2962   -4.6969    0.0000 C   0  0
    8.2919   -5.5219    0.0000 C   0  0
    9.0049   -5.9354    0.0000 C   0  0
    9.0059   -4.2849    0.0000 C   0  0
    9.7195   -4.6946    0.0000 C   0  0
    9.7243   -5.5283    0.0000 C   0  0
   10.5195   -5.7801    0.0000 N   0  0
   13.5474   -3.8461    0.0000 C   0  0
   12.9888   -4.4541    0.0000 C   0  0
   13.3957   -5.1733    0.0000 C   0  0
   14.2054   -5.0071    0.0000 N   0  0
   14.2961   -4.1857    0.0000 N   0  0
   15.0131   -3.7776    0.0000 C   0  0
   10.9327   -3.7190    0.0000 C   0  0
   11.7581   -3.7294    0.0000 C   0  0
   12.0230   -2.9476    0.0000 C   0  0
   11.3614   -2.4541    0.0000 N   0  0
   10.6876   -2.9309    0.0000 C   0  0
   12.8108   -2.7026    0.0000 O   0  0
   10.9380   -6.4911    0.0000 C   0  0
   10.5314   -7.2090    0.0000 C   0  0
    9.7064   -7.2158    0.0000 O   0  0
 15 18  2  0
  1 27  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  1  0
  3  4  1  0
  4 22  1  0
 26  5  1  0
  7 12  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  8  9  1  0
 24 25  1  0
 26 27  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  5  6  2  0
 28 31  2  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
 14 15  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDC00161>
7.56863623584101

$$$$

          08180812482D 1   1.00000     0.00000     0

 37 43  0     0  0            999 V2000
    7.4165  -23.2390    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4154  -24.0679    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1315  -24.4815    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1297  -22.8254    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8464  -23.2354    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8513  -24.0633    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6402  -24.3146    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6324  -22.9749    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1186  -23.6402    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2680  -22.7972    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9323  -23.5508    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4144  -24.2145    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2345  -24.1309    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0859  -22.7074    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5663  -23.3788    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3531  -23.1293    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3590  -22.3038    0.0000 N   0  0  3  0  0  0           0  0  0
   12.5759  -22.0432    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0312  -21.8228    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9612  -22.2242    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7741  -22.1332    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9388  -21.3321    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2276  -20.9278    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6235  -21.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6916  -20.9907    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7007  -22.8259    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7005  -21.9994    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9873  -23.2393    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2305  -22.9043    0.0000 S   0  0  0  0  0  0           0  0  0
    4.6875  -23.5179    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0934  -24.2312    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8995  -24.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0479  -25.0257    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6324  -25.7402    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0435  -26.4573    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8059  -25.7376    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5136  -24.6115    0.0000 Br  0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  5  4  2  0     0  0
 17 19  1  0     0  0
 20 21  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 21  1  0     0  0
 20  8  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  4  1  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 28 29  1  0     0  0
 10 14  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 28  2  0     0  0
 14 15  1  0     0  0
  7 33  1  0     0  0
  3  6  2  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 34 35  1  0     0  0
  7  9  1  0     0  0
 34 36  1  0     0  0
  8  5  1  0     0  0
 32 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDC00161>
7.82390874094432

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   18.0885  -14.3892    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8776  -15.1868    0.0000 C   0  0  3  0  0  0           0  0  0
   18.6738  -14.9706    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0385  -17.6758    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0372  -18.5036    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7503  -18.9166    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7484  -17.2631    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4666  -17.6719    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4676  -18.4994    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1837  -18.9104    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8992  -18.4951    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8941  -17.6644    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1775  -17.2571    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1728  -16.4320    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8851  -16.0155    0.0000 N   0  0  0  0  0  0           0  0  0
   16.4560  -16.0235    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3221  -18.9152    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3209  -19.7403    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3174  -21.3876    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0349  -20.9716    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0329  -20.1487    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6028  -20.9731    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6061  -20.1526    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8983  -19.7413    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1866  -20.1493    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1872  -20.9731    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8957  -21.3807    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4732  -21.3866    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7581  -20.9748    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4725  -19.7361    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7575  -20.1479    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0800  -15.3976    0.0000 C   0  0  0  0  0  0           0  0  0
  7  4  1  0     0  0
 14 16  2  0     0  0
 15  2  1  0     0  0
  1  3  1  0     0  0
  5 17  1  0     0  0
 17 18  1  0     0  0
 18 23  2  0     0  0
  8  9  1  0     0  0
 22 19  2  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 18  1  0     0  0
  2  1  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  9  2  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 13  8  1  0     0  0
 26 28  1  0     0  0
  3  2  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 25 30  1  0     0  0
  8  7  2  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
  2 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDC00161>
5.95860731484178

$$$$

          11280715482D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    4.6042   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -6.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -6.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -6.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9042   -5.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4292   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -2.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9042   -6.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8875   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -4.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9042   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2917   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  7  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12 21  1  0     0  0
 13  8  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20  7  1  0     0  0
 21 24  2  0     0  0
 22 25  1  0     0  0
 23 16  2  0     0  0
 24 17  1  0     0  0
 25 19  2  0     0  0
 26 18  1  0     0  0
 27 14  1  0     0  0
 28 22  1  0     0  0
 29 28  1  0     0  0
 30 27  1  0     0  0
 31 27  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  4  3  1  0     0  0
 22 26  2  0     0  0
 13  9  2  0     0  0
 23 21  1  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.73048705578208

><pIC50 value against TTDC00161>
7.23

$$$$

          11290713132D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    2.1194   -1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1182   -2.6982    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8331   -3.1110    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5495   -2.6977    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5466   -1.8672    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8313   -1.4580    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4002   -3.1122    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6818   -3.5178    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0367   -3.9234    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7440   -3.5002    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4620   -3.9052    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4703   -4.7310    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7549   -5.1502    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0398   -4.7428    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1882   -5.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2646   -3.1091    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2659   -3.9341    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9784   -2.6954    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6936   -3.1068    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6902   -3.9303    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4045   -4.3416    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1193   -3.9279    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1153   -3.0986    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4005   -2.6910    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4054   -5.1666    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4000   -5.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2304   -5.1688    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5804   -5.1684    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2596   -1.4520    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3949   -1.8661    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1066   -1.4488    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6777   -1.4584    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8238   -1.8564    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5355   -1.4391    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2527   -1.8468    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9644   -1.4295    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2583   -2.6718    0.0000 C   0  0  0  0  0  0           0  0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 21 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  1  2  2  0     0  0
 25 28  1  0     0  0
 13 14  2  0     0  0
  5 29  1  0     0  0
 14  9  1  0     0  0
 24 30  1  0     0  0
  2  7  1  0     0  0
 30 31  1  0     0  0
 12 15  1  0     0  0
 30 32  1  0     0  0
  3  4  2  0     0  0
 31 33  1  0     0  0
  4 16  1  0     0  0
 33 34  1  0     0  0
  7  8  3  0     0  0
 34 35  1  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDC00161>
8.09691001300806

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   17.0542  -13.2991    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7735  -12.8858    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7704  -12.0546    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0522  -11.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3412  -12.8862    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3437  -12.0562    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6273  -11.6410    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9079  -12.0545    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9095  -12.8876    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6265  -13.2992    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0491  -10.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7620  -10.4057    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3330  -10.4111    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1960  -13.3018    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1977  -14.1268    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2007  -15.7755    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9166  -15.3570    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9116  -14.5341    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4848  -15.3638    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4811  -14.5426    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7692  -14.1370    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0604  -14.5515    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0682  -15.3758    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7807  -15.7776    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3578  -15.7952    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6455  -15.3898    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3429  -14.1444    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3366  -13.3195    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6315  -14.5622    0.0000 N   0  0  0  0  0  0           0  0  0
  9 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
 15 20  2  0     0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 22 27  1  0     0  0
 11 13  2  0     0  0
 27 28  2  0     0  0
  2  3  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.88605664769316

><pIC50 value against TTDC00161>
5.27572413039921

$$$$

  SciTegic01161211233D

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

><pIC50 value against TTDS00008>
6.19382002601611

><pIC50 value against TTDC00161>
5.15490195998574

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   12.8456  -10.3402    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5620   -9.9269    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5591   -9.0963    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8438   -8.6872    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8384   -7.8651    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5533   -7.4510    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5512   -6.6268    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8350   -6.2156    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1194   -6.6347    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1250   -7.4575    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3437  -10.1822    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1307   -9.9273    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1305   -9.0994    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3423   -8.8452    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8582   -9.5168    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0850   -8.0613    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8314   -5.3906    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5441   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2603   -5.3845    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5405   -4.1501    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9730   -4.9689    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6858   -5.3820    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3980   -4.9672    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3949   -4.1413    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6736   -3.7321    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9644   -4.1493    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2461   -3.7435    0.0000 F   0  0  0  0  0  0           0  0  0
   17.1141   -5.3769    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8473  -11.1629    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5617  -11.5756    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 29 30  1  0     0  0
  1 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDC00161>
6.60380065290426

$$$$

  SciTegic01161211233D

 31 34  0  0  0  0            999 V2000
   -2.7764    1.9292    0.0000 C   0  0
   -2.7776    1.1018    0.0000 C   0  0
   -2.0628    0.6890    0.0000 C   0  0
   -1.3463    1.1023    0.0000 C   0  0
   -1.3492    1.9328    0.0000 C   0  0
   -2.0646    2.3420    0.0000 C   0  0
   -3.4924    0.6899    0.0000 N   0  3
   -4.2063    1.0987    0.0000 O   0  5
   -3.4928   -0.1394    0.0000 O   0  0
   -0.6363    2.3480    0.0000 C   0  0
   -0.6394    3.1730    0.0000 O   0  0
    0.7927    2.3534    0.0000 C   0  0
    0.7895    3.1784    0.0000 S   0  0
    2.2216    2.3588    0.0000 C   0  0
    2.9336    1.9472    0.0000 C   0  0
    3.6460    2.3617    0.0000 C   0  0
    3.6433    3.1876    0.0000 C   0  0
    2.9223    3.5972    0.0000 C   0  0
    2.2128    3.1804    0.0000 C   0  0
    4.3557    3.6037    0.0000 O   0  0
    4.3618    1.9516    0.0000 C   0  0
    4.4486    1.1351    0.0000 N   0  0
    5.1122    2.2932    0.0000 S   0  0
    5.6663    1.6821    0.0000 C   0  0
    5.2522    0.9638    0.0000 C   0  0
    5.6650    0.2500    0.0000 C   0  0
    6.4935    0.2482    0.0000 C   0  0
    6.9075    0.9665    0.0000 C   0  0
    6.4931    1.6866    0.0000 C   0  0
    1.5087    1.9436    0.0000 N   0  0
    0.0797    1.9382    0.0000 N   0  0
  3  4  2  0
 30 14  1  0
 14 15  2  0
  7  8  1  0
 15 16  1  0
  7  9  2  0
 16 17  2  0
  4  5  1  0
 17 18  1  0
  5 10  1  0
 18 19  2  0
 19 14  1  0
  2  3  1  0
 17 20  1  0
 10 31  1  0
 16 21  1  0
 21 22  2  0
  5  6  2  0
 10 11  2  0
 22 25  1  0
 24 23  1  0
 23 21  1  0
 24 25  2  0
  6  1  1  0
 31 12  1  0
  1  2  2  0
 12 30  1  0
  2  7  1  0
 12 13  2  0
 24 29  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
M  CHG  2   7   1   8  -1
M  END

><pIC50 value against TTDS00008>
5.52287874528034

><pIC50 value against TTDC00161>
5.52287874528034

$$$$

  SciTegic01161211232D

 29 32  0  0  0  0            999 V2000
    2.3286  -20.6694    0.0000 C   0  0
    2.3274  -21.4976    0.0000 C   0  0
    3.0409  -21.9110    0.0000 C   0  0
    3.7609  -21.4972    0.0000 C   0  0
    3.7577  -20.6653    0.0000 C   0  0
    3.0389  -20.2563    0.0000 C   0  0
    3.0351  -19.4306    0.0000 N   0  0
    3.7482  -19.0145    0.0000 C   0  0
    3.7444  -18.1888    0.0000 O   0  0
    4.4651  -19.4239    0.0000 N   0  0
    5.1783  -19.0078    0.0000 C   0  0
    5.8923  -19.4183    0.0000 C   0  0
    6.6050  -19.0028    0.0000 C   0  0
    6.6015  -18.1763    0.0000 C   0  0
    5.8796  -17.7669    0.0000 C   0  0
    5.1699  -18.1847    0.0000 C   0  0
    3.0396  -22.7331    0.0000 C   0  0
    3.7062  -23.8910    0.0000 S   0  0
    3.7934  -23.0699    0.0000 C   0  0
    4.5090  -22.6580    0.0000 C   0  0
    2.8982  -24.0617    0.0000 C   0  0
    2.4912  -23.3480    0.0000 C   0  0
    1.6714  -23.3447    0.0000 C   0  0
    1.2577  -24.0543    0.0000 N   0  0
    1.6699  -24.7687    0.0000 C   0  0
    2.4883  -24.7684    0.0000 N   0  0
    1.2615  -22.6280    0.0000 N   0  0
    7.3218  -19.4126    0.0000 O   0  0
    7.3253  -20.2382    0.0000 C   0  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 22  1  0
  7  8  1  0
  8  9  2  0
 21 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
 12 13  1  0
 23 27  1  0
  1  2  2  0
 13 28  1  0
 13 14  2  0
 28 29  1  0
M  END

><pIC50 value against TTDS00008>
7.46852108295774

><pIC50 value against TTDC00161>
6.44369749923271

$$$$

          02060813472D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   -2.6690  -27.2066    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6704  -28.0342    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9573  -28.4470    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2380  -28.0336    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2412  -27.2026    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9593  -26.7937    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5232  -28.4455    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1908  -28.0323    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9057  -28.4442    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1902  -27.2073    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6199  -28.0310    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3302  -28.4455    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0438  -28.0331    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0435  -27.2071    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3236  -26.7955    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6129  -27.2103    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7570  -26.7931    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4725  -27.2039    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4723  -28.0282    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1868  -28.4391    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1818  -26.7886    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8969  -27.1957    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8993  -28.0222    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6861  -28.2754    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1701  -27.6053    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6823  -26.9380    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9951  -27.6029    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4097  -28.3161    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2347  -28.3137    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9993  -29.0318    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4139  -29.7450    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9633  -25.9687    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.9709  -25.1395    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1383  -25.9630    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.7882  -25.9787    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.9588  -29.2720    0.0000 F   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 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  2  0     0  0
  4  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
  6 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 32 34  1  0     0  0
  7  8  1  0     0  0
 32 35  1  0     0  0
 14 17  1  0     0  0
  3 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.26760624017703

><pIC50 value against TTDC00161>
7.04095860767891

$$$$

          02060813462D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   -5.8590   -5.3394    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8603   -6.1671    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1473   -6.5800    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4280   -6.1665    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4312   -5.3355    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1493   -4.9267    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7131   -6.5784    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9991   -6.1652    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2842   -6.5770    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9998   -5.3402    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5701   -6.1639    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8598   -6.5785    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1462   -6.1660    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1465   -5.3401    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8664   -4.9284    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5771   -5.3432    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5670   -4.9260    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2825   -5.3369    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2823   -6.1611    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9968   -6.5720    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -4.9216    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7068   -5.3286    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7093   -6.1552    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4961   -6.4083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9801   -5.7382    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4922   -5.0709    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8051   -5.7358    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2197   -6.4490    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0447   -6.4466    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8093   -7.1648    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2238   -7.8780    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1532   -4.1017    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.1608   -3.2725    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.3282   -4.0960    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.9781   -4.1118    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.1487   -7.4050    0.0000 F   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 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  2  0     0  0
  4  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
  6 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 32 34  1  0     0  0
  7  8  1  0     0  0
 32 35  1  0     0  0
 14 17  1  0     0  0
  3 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDC00161>
5.26760624017703

$$$$

  SciTegic01161211222D

 34 38  0  0  0  0            999 V2000
    2.8999    0.2384    0.0000 C   0  0
    2.8986   -0.5893    0.0000 C   0  0
    3.6116   -1.0022    0.0000 C   0  0
    4.3310   -0.5888    0.0000 C   0  0
    4.3278    0.2423    0.0000 C   0  0
    3.6097    0.6512    0.0000 C   0  0
    3.6057    1.4763    0.0000 N   0  0
    4.3183    1.8921    0.0000 C   0  0
    4.3145    2.7172    0.0000 O   0  0
    5.0348    1.4829    0.0000 N   0  0
    5.7473    1.8988    0.0000 C   0  0
    6.4609    1.4886    0.0000 C   0  0
    7.1730    1.9038    0.0000 C   0  0
    7.1696    2.7297    0.0000 C   0  0
    6.4481    3.1387    0.0000 C   0  0
    5.7390    2.7211    0.0000 C   0  0
    3.6102   -1.8238    0.0000 C   0  0
    4.2763   -2.9808    0.0000 S   0  0
    4.3635   -2.1603    0.0000 C   0  0
    3.4690   -3.1513    0.0000 C   0  0
    3.0623   -2.4381    0.0000 C   0  0
    2.2432   -2.4348    0.0000 C   0  0
    1.8299   -3.1439    0.0000 N   0  0
    2.2416   -3.8578    0.0000 C   0  0
    3.0594   -3.8576    0.0000 N   0  0
    1.8335   -1.7186    0.0000 N   0  0
    5.0786   -1.7488    0.0000 C   0  0
    7.8893    1.4942    0.0000 C   0  0
    5.7925   -2.1622    0.0000 N   0  0
    5.7862   -2.9849    0.0000 C   0  0
    6.4960   -3.3982    0.0000 C   0  0
    7.2135   -2.9901    0.0000 O   0  0
    7.2165   -2.1642    0.0000 C   0  0
    6.5021   -1.7463    0.0000 C   0  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 19 27  1  0
  1  2  2  0
 13 28  1  0
 13 14  2  0
 27 29  1  0
 29 30  1  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00008>
6.68

><pIC50 value against TTDC00161>
6.37

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 38  0     0  0            999 V2000
    7.4640   -0.2786    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4627   -1.1037    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1734   -1.5153    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1714    0.1328    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8874   -0.2747    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8925   -1.1037    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6825   -1.3550    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6741   -0.0137    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1623   -0.6808    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0036    0.7396    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8233    0.8363    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9846    1.6457    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2646    2.0493    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6585    1.4893    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3150    0.1656    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9840   -0.5900    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4704   -1.2508    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2898   -1.1619    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1321    0.2604    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6231   -0.4025    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4055   -0.1405    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3979    0.6847    0.0000 N   0  0  3  0  0  0           0  0  0
   12.6110    0.9323    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0588    1.1742    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7317    1.9897    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7514    0.1319    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7507    0.9543    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0382    1.3650    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0396   -0.2798    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375    2.1874    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0309    3.0109    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8599    2.1910    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2151    2.1825    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
 30 31  1  0     0  0
 13 14  1  0     0  0
 30 32  1  0     0  0
 14 10  1  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.50863830616573

><pIC50 value against TTDC00161>
7.03151705144607

$$$$

  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
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    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
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    0.4234   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   -1.0055    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 12 13  1  0  0  0  0
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 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
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 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
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 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 TTDS00008>
5.673050005834

><pIC50 value against TTDC00161>
7.92081875395237

$$$$

  SciTegic07061118172D

 34 38  0  0  0  0            999 V2000
   19.6797   -9.0550    0.0000 N   0  0
   19.6786   -9.8825    0.0000 C   0  0
   20.3935  -10.2954    0.0000 N   0  0
   21.1099   -9.8820    0.0000 C   0  0
   21.1071   -9.0514    0.0000 C   0  0
   20.3917   -8.6423    0.0000 C   0  0
   21.8252  -10.2934    0.0000 N   0  0
   22.5391   -9.8798    0.0000 C   0  0
   23.2508  -10.2916    0.0000 C   0  0
   23.2432   -8.6415    0.0000 N   0  0
   22.5328   -9.0568    0.0000 C   0  0
   23.9634   -9.0527    0.0000 C   0  0
   23.9623   -9.8783    0.0000 C   0  0
   24.6757  -10.2903    0.0000 C   0  0
   25.3906   -9.8778    0.0000 C   0  0
   25.3877   -9.0490    0.0000 C   0  0
   24.6738   -8.6408    0.0000 C   0  0
   18.9637  -10.2944    0.0000 N   0  0
   18.2494   -9.8814    0.0000 C   0  0
   18.2547   -9.0564    0.0000 C   0  0
   17.5414   -8.6434    0.0000 C   0  0
   16.8255   -9.0554    0.0000 C   0  0
   16.8275   -9.8848    0.0000 C   0  0
   17.5415  -10.2940    0.0000 C   0  0
   16.1107   -8.6433    0.0000 O   0  0
   16.1102   -7.8182    0.0000 C   0  0
   15.3955   -7.4060    0.0000 C   0  0
   15.3950   -6.5810    0.0000 C   0  0
   14.6803   -6.1687    0.0000 N   0  0
   14.6860   -5.3443    0.0000 C   0  0
   13.9753   -4.9323    0.0000 C   0  0
   13.2586   -5.3417    0.0000 C   0  0
   13.2570   -6.1677    0.0000 C   0  0
   13.9723   -6.5844    0.0000 C   0  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
  2 18  1  0
  8  9  2  0
 18 19  1  0
  9 13  1  0
 19 20  2  0
  4  5  1  0
 20 21  1  0
 12 10  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 24 19  1  0
 11  8  1  0
 22 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 29 30  1  0
 13 14  2  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00008>
5.86327943284359

><pIC50 value against TTDC00161>
5.3840499483436

$$$$

          02060813462D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   -5.7811    0.9946    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7825    0.1670    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0694   -0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3502    0.1675    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3532    0.9986    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0714    1.4074    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6353   -0.2443    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9211    0.1688    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2064   -0.2430    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9219    0.9938    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4923    0.1702    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7819   -0.2443    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0683    0.1681    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0685    0.9941    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7885    1.4057    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4991    0.9909    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6449    1.4081    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3604    0.9973    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.0748   -0.2379    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.7847    1.0055    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7872    0.1790    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5740   -0.0742    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0580    0.5959    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5701    1.2631    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8830    0.5983    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2976   -0.1149    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1226   -0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8872   -0.8306    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3018   -1.5438    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0753    2.2324    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.0829    3.0616    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.2503    2.2382    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.9003    2.2224    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.0709   -1.0708    0.0000 F   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 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  2  0     0  0
  4  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
  6 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 32 34  1  0     0  0
  7  8  1  0     0  0
 32 35  1  0     0  0
 14 17  1  0     0  0
  3 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDC00161>
7.69897000433602

$$$$

          05270816392D 1   1.00000     0.00000     0

 25 30  0     0  0            999 V2000
   -5.2095   -8.4104    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2108   -9.2353    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5001   -9.6468    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5021   -7.9989    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7864   -8.4064    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7812   -9.2352    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9912   -9.4865    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9996   -8.1455    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5116   -8.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6702   -7.3922    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8506   -7.2955    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6892   -6.4863    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4091   -6.0827    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0152   -6.6426    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3589   -7.9662    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6898   -8.7217    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2036   -9.3824    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3842   -9.2935    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5418   -7.8713    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0509   -8.5343    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7314   -8.2722    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7239   -7.4472    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0630   -7.1995    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3847   -6.9577    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9424   -6.1423    0.0000 O   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDC00161>
5.88605664769316

$$$$

          11280715532D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    6.0850   -1.4566    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0839   -2.2841    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7951   -2.6950    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7935   -1.0418    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7911   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5089   -1.4533    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5090   -2.2796    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2951   -2.5336    0.0000 S   0  0  0  0  0  0           0  0  0
    8.7823   -1.8644    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2950   -1.1991    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5526   -0.4142    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3583   -0.2449    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6121    0.5393    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0583    1.1505    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2475    0.9762    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9975    0.1922    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3110    1.9359    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1180    2.1117    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3745    2.8932    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6723    1.4983    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4794    1.6702    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0325    1.0536    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8389    1.2251    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0923    2.0112    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5331    2.6259    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7289    2.4514    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3891    0.6153    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
  2  3  1  0     0  0
 13 14  1  0     0  0
  3  7  2  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  6  4  2  0     0  0
 14 17  1  0     0  0
  4  1  1  0     0  0
 17 18  1  0     0  0
  7  8  1  0     0  0
 18 19  2  0     0  0
  8  9  1  0     0  0
 18 20  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  6  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  4  5  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  6  7  1  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00161>
6.38195190328791

$$$$

  SciTegic01161211252D

 34 40  0  0  0  0            999 V2000
    1.2926  -10.2381    0.0000 C   0  0
    0.8710  -10.9424    0.0000 C   0  0
    1.2659  -11.6619    0.0000 C   0  0
    2.0908  -11.6774    0.0000 C   0  0
   -0.3610  -10.2304    0.0000 C   0  0
    0.0464  -10.9502    0.0000 C   0  0
   -4.7167   -9.2583    0.0000 C   0  0
   -4.7167  -10.0833    0.0000 C   0  0
   -4.0046  -10.4917    0.0000 O   0  0
   -3.2926  -10.0833    0.0000 C   0  0
   -3.2926   -9.2583    0.0000 C   0  0
   -4.0046   -8.8417    0.0000 C   0  0
   -2.5788  -10.4969    0.0000 C   0  0
   -2.5831  -11.3219    0.0000 C   0  0
   -1.8701  -11.7354    0.0000 C   0  0
   -1.8691  -10.0849    0.0000 C   0  0
   -1.1555  -10.4946    0.0000 C   0  0
   -1.1507  -11.3283    0.0000 C   0  0
   -0.3555  -11.5801    0.0000 N   0  0
    2.6724   -9.6461    0.0000 C   0  0
    2.1138  -10.2541    0.0000 C   0  0
    2.5207  -10.9733    0.0000 C   0  0
    3.3304  -10.8071    0.0000 N   0  0
    3.4211   -9.9857    0.0000 N   0  0
    0.0577   -9.5190    0.0000 C   0  0
    0.8831   -9.5294    0.0000 C   0  0
    1.1480   -8.7476    0.0000 C   0  0
    0.4864   -8.2541    0.0000 N   0  0
   -0.1874   -8.7309    0.0000 C   0  0
    1.9358   -8.5026    0.0000 O   0  0
    3.9401  -11.3629    0.0000 C   0  0
    0.0460  -12.3004    0.0000 C   0  0
   -0.3775  -13.0084    0.0000 C   0  0
   -1.2024  -12.9956    0.0000 O   0  0
 15 18  2  0
  1 26  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  2  0
  3  4  1  0
  4 22  1  0
 25  5  1  0
  7 12  1  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 25 26  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 10 13  1  0
 27 30  2  0
  5  6  2  0
 23 31  1  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
 14 15  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00008>
8.15490195998574

><pIC50 value against TTDC00161>
6.45593195564972

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -2.2703  -19.9191    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2716  -20.7467    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5586  -21.1596    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8393  -20.7462    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8425  -19.9151    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5606  -19.5063    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5645  -18.6813    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5600  -21.9846    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8462  -22.3983    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8475  -23.2233    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9852  -19.5072    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9843  -18.6774    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4100  -19.5080    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6954  -19.9161    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4134  -18.6789    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6993  -18.2697    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6975  -17.4484    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4092  -17.0355    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1241  -17.4496    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1223  -18.2694    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8393  -17.0384    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1310  -21.9870    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5628  -23.6346    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2736  -23.2192    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9883  -23.6298    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9901  -24.4557    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2713  -24.8692    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5596  -24.4562    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7019  -23.2158    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.4184  -22.8021    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.1131  -23.9309    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.2886  -22.5018    0.0000 F   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  3  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 15  2  0     0  0
  9 10  1  0     0  0
 19 21  1  0     0  0
  2  3  1  0     0  0
  9 22  2  0     0  0
  1 11  1  0     0  0
 10 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
 12 16  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 15 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 25 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 14 11  1  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 29 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.77211329538633

><pIC50 value against TTDC00161>
7.03151705144607

$$$$

          11290713132D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    8.7152   -9.1916    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7141  -10.0190    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4289  -10.4319    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1453  -10.0185    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1425   -9.1880    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4271   -8.7789    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4246   -7.9539    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1379   -7.5392    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8550   -7.9541    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5678   -7.5401    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5658   -6.7142    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8450   -6.3041    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1352   -6.7204    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0007   -8.7793    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0039   -7.9534    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2902   -7.5411    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5748   -7.9538    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5777   -8.7831    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2920   -9.1916    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2833   -7.9508    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2854   -8.7758    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9967   -7.5365    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7122   -7.9473    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7118   -8.7719    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4264   -9.1825    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1409   -8.7682    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1361   -7.9389    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4209   -7.5320    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4187   -6.3114    0.0000 C   0  0  0  0  0  0           0  0  0
  1 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  5  1  0     0  0
 10 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
 13  8  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 13 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.36151074304536

><pIC50 value against TTDC00161>
5.91364016932525

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.3542   -5.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5667   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -5.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1417   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3792   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9 11  2  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 17  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16  7  1  0     0  0
 17 19  2  0     0  0
 18 14  2  0     0  0
 19 15  1  0     0  0
 20 13  1  0     0  0
 21 12  1  0     0  0
 22  8  1  0     0  0
 23 22  1  0     0  0
 24 12  1  0     0  0
 25 20  1  0     0  0
 26 20  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 27  2  0     0  0
  3  4  1  0     0  0
 24 23  1  0     0  0
  9  7  1  0     0  0
 18 17  1  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDC00161>
6.22184874961636

$$$$

          08180812482D 1   1.00000     0.00000     0

 30 35  0     0  0            999 V2000
   15.3897   -9.6596    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3885  -10.4885    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1046  -10.9022    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1028   -9.2461    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8196   -9.6559    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8244  -10.4839    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6133  -10.7353    0.0000 N   0  0  3  0  0  0           0  0  0
   17.6055   -9.3956    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0917  -10.0609    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2413   -9.2177    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9055   -9.9713    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3876  -10.6352    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2077  -10.5514    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0590   -9.1281    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5394   -9.7993    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3262   -9.5500    0.0000 N   0  0  0  0  0  0           0  0  0
   21.3323   -8.7244    0.0000 N   0  0  3  0  0  0           0  0  0
   20.5490   -8.4637    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0044   -8.2433    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9343   -8.6449    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7473   -8.5538    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9120   -7.7526    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2007   -7.3484    0.0000 N   0  0  0  0  0  0           0  0  0
   17.5967   -7.8998    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6648   -7.4114    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6738   -9.2465    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6736   -8.4200    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9605   -9.6600    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0210  -11.4463    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6055  -12.1608    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 14 15  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  5  4  2  0     0  0
 17 19  1  0     0  0
 20 21  2  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 21  1  0     0  0
 20  8  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  4  1  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 10 14  1  0     0  0
  7 29  1  0     0  0
 11 12  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.88605664769316

><pIC50 value against TTDC00161>
6

$$$$

          11280715532D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -0.3131  -13.1419    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1001  -12.3432    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2726  -13.7275    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6986  -12.1301    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2797  -12.7164    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0783  -12.4987    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2865  -11.7052    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7065  -11.1232    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9101  -11.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3540  -16.7201    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3480  -17.5511    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6324  -17.9576    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6386  -16.3066    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6386  -15.4816    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9159  -16.7161    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9144  -17.5402    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1287  -17.7965    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6449  -17.1274    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1306  -16.4605    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8787  -15.6710    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0713  -15.5048    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8152  -14.7195    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3702  -14.1063    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1839  -14.2831    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4331  -15.0684    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1192  -13.3166    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3289  -10.7574    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6618  -13.0766    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2380  -13.6532    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2411  -12.4946    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0867  -13.6627    0.0000 F   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9  4  2  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 16  2  0     0  0
 15 13  2  0     0  0
 13 10  1  0     0  0
 13 14  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 15  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 23 26  1  0     0  0
 26  1  1  0     0  0
  9 27  1  0     0  0
  1  2  1  0     0  0
  6 28  1  0     0  0
  1  3  2  0     0  0
 28 29  1  0     0  0
  2  4  1  0     0  0
 28 30  1  0     0  0
  4  5  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDC00161>
7.65757731917779

$$$$

          08180812492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.5742  -14.2402    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5730  -15.0678    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2859  -15.4807    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2839  -13.8274    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0021  -14.2363    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0032  -15.0636    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7191  -15.4746    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4344  -15.0593    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4293  -14.2288    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7129  -13.8216    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8594  -13.8283    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8579  -15.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1440  -15.0658    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1453  -14.2414    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7082  -12.9966    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4203  -12.5800    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1325  -12.9922    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1182  -11.3422    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4095  -11.7604    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8401  -11.7504    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8428  -12.5765    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5557  -12.9848    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2703  -12.5716    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2675  -11.7456    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500  -11.3327    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5460  -10.5077    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8296  -10.0987    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2585  -10.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9749  -10.5008    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9753  -11.3305    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6910  -11.7395    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4045  -11.3236    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3977  -10.4943    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6816  -10.0891    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1214  -11.7316    0.0000 F   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  2  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 10 15  1  0     0  0
 31 32  2  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
  7  8  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDC00161>
5.82390874094432

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   16.9949   -4.8993    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3127   -9.8731    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3114  -10.7011    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0253  -11.1119    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0233   -9.4579    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7425   -9.8692    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7435  -10.6969    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4604  -11.1058    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1767  -10.6927    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1717   -9.8617    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4543   -9.4519    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6014   -9.4587    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6000  -11.1105    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8850  -10.6991    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8863   -9.8743    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4497   -8.6266    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1627   -8.2121    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8760   -8.6221    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8616   -6.9713    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1520   -7.3920    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5844   -7.3821    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5848   -8.2068    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2987   -8.6147    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0080   -8.2037    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0037   -7.3759    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2939   -6.9671    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2898   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9987   -5.7279    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5724   -5.7348    0.0000 O   0  0  0  0  0  0           0  0  0
   17.7084   -4.4809    0.0000 C   0  0  3  0  0  0           0  0  0
   18.5310   -4.4799    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1167   -3.7656    0.0000 C   0  0  0  0  0  0           0  0  0
 11 16  1  0     0  0
  2  3  2  0     0  0
 16 17  1  0     0  0
  8  9  2  0     0  0
 17 18  2  0     0  0
 18 22  1  0     0  0
  6  5  2  0     0  0
 21 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 17  1  0     0  0
  5  2  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 11  6  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
  2 12  1  0     0  0
 24 25  2  0     0  0
  3  4  1  0     0  0
 25 26  1  0     0  0
 26 21  2  0     0  0
  3 13  1  0     0  0
 26 27  1  0     0  0
  6  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 27 29  2  0     0  0
 28  1  1  0     0  0
  4  7  2  0     0  0
  1 30  1  0     0  0
 12 15  1  0     0  0
  7  8  1  0     0  0
 31 32  1  0     0  0
 31 30  1  0     0  0
 32 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.96

><pIC50 value against TTDC00161>
5.0268721464003

$$$$

          02060813462D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    7.4097  -13.3879    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4084  -14.2156    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1214  -14.6284    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8407  -14.2150    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8376  -13.3840    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1195  -12.9751    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5556  -14.6269    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2697  -14.2137    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9845  -14.6256    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2690  -13.3887    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6987  -14.2124    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4091  -14.6269    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1226  -14.2145    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1223  -13.3885    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4025  -12.9769    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917  -13.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8359  -12.9745    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5513  -13.3853    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5511  -14.2096    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2657  -14.6205    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2606  -12.9699    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9757  -13.3771    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9781  -14.2036    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7650  -14.4568    0.0000 N   0  0  0  0  0  0           0  0  0
   17.2490  -13.7867    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7611  -13.1194    0.0000 N   0  0  0  0  0  0           0  0  0
   18.0740  -13.7843    0.0000 N   0  0  0  0  0  0           0  0  0
   18.4886  -14.4975    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3136  -14.4951    0.0000 O   0  0  0  0  0  0           0  0  0
   18.0781  -15.2132    0.0000 O   0  0  0  0  0  0           0  0  0
   18.4927  -15.9264    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1155  -12.1501    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1200  -15.4534    0.0000 F   0  0  0  0  0  0           0  0  0
 16 11  1  0     0  0
  7  8  1  0     0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
 25 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  2  0     0  0
  4  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
  6 32  1  0     0  0
 15 16  2  0     0  0
  3 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.11918640771921

><pIC50 value against TTDC00161>
7.14874165128093

$$$$

          11290713132D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    4.1360   -4.7624    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1349   -5.5898    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8497   -6.0027    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5661   -5.5893    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5633   -4.7588    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8479   -4.3497    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4201   -6.0017    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7015   -6.4148    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9862   -6.8258    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2756   -6.4078    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5607   -6.8180    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5585   -7.6439    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2771   -8.0578    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9890   -7.6451    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1564   -8.0558    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2813   -6.0007    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2825   -6.8257    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9951   -5.5871    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7102   -5.9985    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7068   -6.8219    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4211   -7.2332    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1359   -6.8195    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1319   -5.9902    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4171   -5.5827    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4220   -8.0582    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4166   -8.8791    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2470   -8.0604    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5970   -8.0600    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4115   -4.7577    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2762   -4.3436    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1274   -4.3443    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1238   -3.5229    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4084   -3.1114    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6949   -3.5275    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6968   -4.3551    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4059   -2.2864    0.0000 C   0  0  0  0  0  0           0  0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 21 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  1  2  2  0     0  0
 25 28  1  0     0  0
 13 14  2  0     0  0
 24 29  1  0     0  0
 14  9  1  0     0  0
  5 30  1  0     0  0
 29 31  1  0     0  0
  2  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
  4 16  1  0     0  0
  7  8  3  0     0  0
 29 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 16 17  2  0     0  0
 33 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.95860731484178

><pIC50 value against TTDC00161>
7.88605664769316

$$$$

          05270816392D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
   -3.1727  -22.5362    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1740  -23.3612    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4632  -23.7728    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4652  -22.1246    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7492  -22.5321    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7440  -23.3612    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9535  -23.6123    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9623  -22.2711    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4741  -22.9384    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6328  -21.5177    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1870  -21.4211    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3483  -20.6115    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3718  -20.2079    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9780  -20.7680    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6787  -22.0919    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3477  -22.8476    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8341  -23.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6536  -23.4194    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4959  -21.9969    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9870  -22.6601    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7695  -22.3979    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7619  -21.5727    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9748  -21.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4229  -21.0832    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0954  -20.2675    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8853  -22.1255    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8861  -21.3030    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5987  -20.8924    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5973  -22.5374    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5993  -20.0699    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5740  -24.3419    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8874  -19.6580    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3121  -19.6592    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0160  -25.0355    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6364  -25.7651    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8378  -24.9994    0.0000 C   0  0  0  0  0  0           0  0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
  7 31  1  0     0  0
 13 14  1  0     0  0
 30 32  1  0     0  0
 14 10  1  0     0  0
 30 33  1  0     0  0
 15 16  2  0     0  0
 31 34  1  0     0  0
  6  7  1  0     0  0
 34 35  1  0     0  0
  7  9  1  0     0  0
 34 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00161>
7.2839966563652

$$$$

          11290713132D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    2.6528   -3.8874    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6516   -4.7148    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3664   -5.1277    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0829   -4.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0800   -3.8838    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3646   -3.4747    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9336   -5.1288    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2218   -5.5459    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5099   -5.9630    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2042   -5.5511    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9155   -5.9675    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9107   -6.7933    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1885   -7.2011    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5199   -6.7824    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6219   -7.2114    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7980   -5.1257    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7993   -5.9507    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5118   -4.7121    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2269   -5.1235    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2235   -5.9469    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9378   -6.3582    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6526   -5.9445    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6487   -5.1152    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9338   -4.7077    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9387   -7.1832    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9334   -8.0041    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7637   -7.1854    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1137   -7.1850    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9283   -3.8827    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6402   -3.4716    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6366   -2.6502    0.0000 C   0  0  1  0  0  0           0  0  0
    6.9212   -2.2387    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2077   -2.6548    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2096   -3.4824    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7929   -3.4686    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3498   -2.2356    0.0000 N   0  0  3  0  0  0           0  0  0
    9.0655   -2.6460    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3474   -1.4106    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 21 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  1  2  2  0     0  0
 25 28  1  0     0  0
 13 14  2  0     0  0
 24 29  1  0     0  0
 29 30  1  0     0  0
 14  9  1  0     0  0
  2  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
  4 16  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  7  8  3  0     0  0
  5 35  1  0     0  0
 16 17  2  0     0  0
 31 36  1  1     0  0
 36 37  1  0     0  0
 16 18  1  0     0  0
 36 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.09151498112135

><pIC50 value against TTDC00161>
7.35654732351381

$$$$

  SciTegic05231210502D

 32 35  0  0  0  0            999 V2000
    2.2393    3.7571    0.0000 C   0  0
    2.6518    3.0426    0.0000 O   0  0
    3.4768    3.0426    0.0000 C   0  0
    3.8893    3.7571    0.0000 O   0  0
    3.8893    2.3281    0.0000 N   0  0
    4.7143    2.3281    0.0000 C   0  0
    5.1992    2.9956    0.0000 N   0  0
    5.9838    2.7406    0.0000 C   0  0
    6.6983    3.1531    0.0000 C   0  0
    7.4128    2.7406    0.0000 C   0  0
    7.4128    1.9156    0.0000 C   0  0
    8.1272    1.5031    0.0000 O   0  0
    8.1272    0.6781    0.0000 C   0  0
    8.8417    0.2656    0.0000 C   0  0
    8.8417   -0.5594    0.0000 C   0  0
    8.1272   -0.9719    0.0000 C   0  0
    8.1272   -1.7969    0.0000 N   0  0
    7.4128   -2.2094    0.0000 C   0  0
    6.6983   -1.7969    0.0000 O   0  0
    7.4128   -3.0344    0.0000 N   0  0
    8.1272   -3.4469    0.0000 C   0  0
    8.8417   -3.0344    0.0000 C   0  0
    9.5562   -3.4469    0.0000 C   0  0
    9.5562   -4.2719    0.0000 C   0  0
    8.8417   -4.6844    0.0000 C   0  0
    8.8417   -5.5094    0.0000 Cl  0  0
    8.1272   -4.2719    0.0000 C   0  0
    7.4128   -0.5594    0.0000 C   0  0
    7.4128    0.2656    0.0000 C   0  0
    6.6983    1.5031    0.0000 C   0  0
    5.9838    1.9156    0.0000 C   0  0
    5.1992    1.6607    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 21 27  1  0
 16 28  1  0
 28 29  2  0
 13 29  1  0
 11 30  1  0
 30 31  2  0
  8 31  1  0
 31 32  1  0
  6 32  1  0
M  END

><pIC50 value against TTDS00008>
8.20065945054642

><pIC50 value against TTDC00161>
7.39794000867204

$$$$

          08180812492D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    8.7754  -28.5997    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7742  -29.4272    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4871  -29.8401    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4851  -28.1868    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2033  -28.5956    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2044  -29.4230    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9202  -29.8340    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6356  -29.4187    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6305  -28.5882    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9141  -28.1810    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0606  -28.1877    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0591  -29.8387    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3452  -29.4252    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3465  -28.6009    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9093  -27.3560    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6215  -26.9395    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3337  -27.3515    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3194  -25.7016    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6107  -26.1197    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0412  -26.1098    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0440  -26.9359    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7569  -27.3442    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4714  -26.9310    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4687  -26.1050    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7512  -25.6921    0.0000 N   0  0  3  0  0  0           0  0  0
   13.7472  -24.8671    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0308  -24.4581    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4597  -24.4512    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1761  -24.8603    0.0000 C   0  0  2  0  0  0           0  0  0
   15.8887  -24.4442    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6020  -24.8578    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3139  -24.4426    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3104  -23.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5889  -23.2079    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8800  -23.6255    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1802  -25.6852    0.0000 C   0  0  0  0  0  0           0  0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  1 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 10 15  1  0     0  0
 31 32  1  0     0  0
  1  2  2  0     0  0
 32 33  2  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
  7  8  2  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  2  0     0  0
 29 36  1  6     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00161>
6.58502665202918

$$$$

  Mrv0541 04051115152D          

 28 32  0  0  0  0            999 V2000
    1.9127    0.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -0.7669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -2.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983   -0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -1.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   -2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -3.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   -3.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -3.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587    0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    1.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032    1.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    2.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    2.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6  8  1  0  0  0  0
  7  6  2  0  0  0  0
  7 15  1  0  0  0  0
  9  8  1  0  0  0  0
 14  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  2  0  0  0  0
 16 21  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  0  0  0  0
 19 22  1  0  0  0  0
 21 20  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 23 28  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 27 28  2  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.80410034759077

><pIC50 value against TTDC00161>
5.70333480973847

$$$$

  SciTegic01161211252D

 38 45  0  0  0  0            999 V2000
    1.0759    1.1494    0.0000 C   0  0
    0.6543    0.4451    0.0000 C   0  0
    1.0492   -0.2744    0.0000 C   0  0
    1.8741   -0.2899    0.0000 C   0  0
   -0.5777    1.1571    0.0000 C   0  0
   -0.1702    0.4373    0.0000 C   0  0
   -4.9333    2.1292    0.0000 C   0  0
   -4.9333    1.3042    0.0000 C   0  0
   -4.2213    0.8958    0.0000 O   0  0
   -3.5093    1.3042    0.0000 C   0  0
   -3.5093    2.1292    0.0000 C   0  0
   -4.2213    2.5458    0.0000 C   0  0
   -2.7954    0.8906    0.0000 C   0  0
   -2.7998    0.0656    0.0000 C   0  0
   -2.0868   -0.3479    0.0000 C   0  0
   -2.0858    1.3026    0.0000 C   0  0
   -1.3722    0.8929    0.0000 C   0  0
   -1.3674    0.0592    0.0000 C   0  0
   -0.5723   -0.1931    0.0000 N   0  0
    2.4558    1.7414    0.0000 C   0  0
    1.8971    1.1334    0.0000 C   0  0
    2.3040    0.4142    0.0000 C   0  0
    3.1137    0.5804    0.0000 N   0  0
    3.2044    1.4018    0.0000 N   0  0
    3.9214    1.8099    0.0000 C   0  0
   -0.1589    1.8685    0.0000 C   0  0
    0.6664    1.8581    0.0000 C   0  0
    0.9314    2.6399    0.0000 C   0  0
    0.2697    3.1334    0.0000 N   0  0
   -0.4040    2.6566    0.0000 C   0  0
    1.7192    2.8849    0.0000 O   0  0
   -0.1599   -0.9060    0.0000 C   0  0
   -0.5718   -1.6208    0.0000 C   0  0
   -1.3932   -1.6206    0.0000 C   0  0
   -1.8050   -2.3313    0.0000 C   0  0
   -1.3954   -3.0479    0.0000 C   0  0
   -0.5694   -3.0491    0.0000 C   0  0
   -0.1531   -2.3339    0.0000 C   0  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  1  0
  3  4  1  0
  4 22  1  0
 26  5  1  0
  7 12  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  8  9  1  0
 24 25  1  0
 26 27  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  5  6  2  0
 28 31  2  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
 33 34  1  0
 14 15  1  0
 15 18  2  0
  1 27  1  0
 17 16  2  0
 16 13  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END

><pIC50 value against TTDS00008>
6.82681373158773

><pIC50 value against TTDC00161>
6.32882715728492

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   17.5995    0.5104    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3189    0.9238    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3158    1.7548    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5976    2.1637    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8866    0.9232    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8891    1.7533    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1726    2.1685    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4532    1.7549    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4549    0.9218    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1719    0.5103    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5945    2.9887    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3074    3.4038    0.0000 N   0  0  0  0  0  0           0  0  0
   16.8785    3.3984    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7413    0.5078    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7432   -0.3172    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7462   -1.9660    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4620   -1.5475    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4570   -0.7247    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0302   -1.5543    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0264   -0.7330    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3145   -0.3275    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6059   -0.7421    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6136   -1.5663    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3261   -1.9682    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8883   -0.3349    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9032   -1.9857    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1909   -1.5802    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1804   -0.7527    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  9 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
 15 20  2  0     0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 11 13  2  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.88605664769316

><pIC50 value against TTDC00161>
5.08092190762393

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    9.1619  -25.9718    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4470  -26.3839    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4484  -27.2081    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1642  -27.6200    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8802  -27.2016    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8754  -26.3788    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7345  -27.6217    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0194  -27.2103    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7358  -28.4467    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1600  -25.1468    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8736  -24.7326    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4446  -24.7359    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4427  -23.9109    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8736  -20.2041    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8724  -21.0315    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5872  -21.4444    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3037  -21.0310    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3008  -20.2005    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5854  -19.7914    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5889  -22.2672    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8727  -22.6789    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8722  -23.5031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5871  -23.9166    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3040  -23.4999    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3010  -22.6770    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0145  -22.2627    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7300  -22.6734    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7284  -23.4969    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1575  -23.4932    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1528  -22.6640    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4376  -22.2571    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1590  -19.7918    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1588  -18.9668    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4315  -21.4321    0.0000 F   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  5  1  0     0  0
  1 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  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 16 20  1  0     0  0
  6  1  1  0     0  0
 25 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  2  0     0  0
 28 13  1  0     0  0
  3  7  1  0     0  0
 13 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  3  4  2  0     0  0
 30 31  2  0     0  0
 31 27  1  0     0  0
 15 16  1  0     0  0
 14 32  1  0     0  0
  7  8  1  0     0  0
 32 33  1  0     0  0
 16 17  2  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.89279003035213

><pIC50 value against TTDC00161>
8.39794000867204

$$$$

  SciTegic05231210502D

 40 44  0  0  0  0            999 V2000
   10.6758    3.8011    0.0000 F   0  0
   11.3903    3.3886    0.0000 C   0  0
   12.1048    3.8011    0.0000 C   0  0
   12.8192    3.3886    0.0000 C   0  0
   12.8192    2.5636    0.0000 C   0  0
   12.1048    2.1511    0.0000 C   0  0
   11.3903    2.5636    0.0000 C   0  0
   10.6758    2.1511    0.0000 N   0  0
    9.9614    2.5636    0.0000 C   0  0
    9.9614    3.3886    0.0000 O   0  0
    9.2469    2.1511    0.0000 N   0  0
    9.2469    1.3261    0.0000 C   0  0
    9.9614    0.9136    0.0000 C   0  0
    9.9614    0.0886    0.0000 C   0  0
    9.2469   -0.3239    0.0000 C   0  0
    9.2469   -1.1489    0.0000 O   0  0
    8.5324   -1.5614    0.0000 C   0  0
    8.5324   -2.3864    0.0000 C   0  0
    7.8179   -2.7989    0.0000 C   0  0
    7.1035   -2.3864    0.0000 C   0  0
    6.3189   -2.6414    0.0000 N   0  0
    5.8339   -1.9739    0.0000 C   0  0
    5.0089   -1.9739    0.0000 N   0  0
    4.5964   -2.6884    0.0000 C   0  0
    5.0089   -3.4029    0.0000 O   0  0
    3.7714   -2.6884    0.0000 C   0  0
    3.3589   -3.4029    0.0000 C   0  0
    2.5339   -3.4029    0.0000 C   0  0
    2.1214   -2.6884    0.0000 C   0  0
    2.5339   -1.9739    0.0000 C   0  0
    3.3589   -1.9739    0.0000 C   0  0
    6.3189   -1.3065    0.0000 N   0  0
    7.1035   -1.5614    0.0000 C   0  0
    7.8179   -1.1489    0.0000 C   0  0
    8.5324    0.0886    0.0000 C   0  0
    8.5324    0.9136    0.0000 C   0  0
   13.5337    2.1511    0.0000 C   0  0
   14.2482    1.7386    0.0000 F   0  0
   13.1212    1.4366    0.0000 F   0  0
   13.9462    2.8655    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 26 31  1  0
 22 32  2  0
 32 33  1  0
 20 33  1  0
 33 34  2  0
 17 34  1  0
 15 35  1  0
 35 36  2  0
 12 36  1  0
  5 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END

><pIC50 value against TTDS00008>
7.3767507096021

><pIC50 value against TTDC00161>
7.88605664769316

$$$$

  Mrv0541 04051115152D          

 50 54  0  0  0  0            999 V2000
    0.4524   -0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -1.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -2.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -1.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -0.1479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    0.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -2.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -2.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -3.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    0.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -3.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -4.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -5.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -5.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -6.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -5.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -5.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -4.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -4.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103   -0.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2620   -3.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -0.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -3.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -3.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103    1.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    2.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    2.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8827    2.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5971    2.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5971    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8827    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    1.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    2.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3116    2.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  8  7  1  0  0  0  0
 21  8  2  0  0  0  0
 17  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 16  1  0  0  0  0
 12 33  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 23 22  1  0  0  0  0
 23 28  2  0  0  0  0
 23 24  1  0  0  0  0
 24 30  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 32 31  1  0  0  0  0
 37 34  1  0  0  0  0
 36 35  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  0  0  0  0
 41 48  1  0  0  0  0
 43 42  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 50 45  1  0  0  0  0
 46 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.85387196432176

><pIC50 value against TTDC00161>
6.69897000433602

$$$$

          11290711592D 1   1.00000     0.00000     0

 41 47  0     0  0            999 V2000
   -0.6501   -9.8597    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6513  -10.6855    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0621  -11.0976    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0603   -9.4478    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7743   -9.8561    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7746  -10.6855    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5634  -10.9416    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5630   -9.5996    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0477  -10.2717    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2089   -9.4312    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8689  -10.1880    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3515  -10.8570    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1728  -10.7772    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8984   -8.8469    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7200   -8.7622    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8934   -7.9547    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1789   -7.5402    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5640   -8.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3633   -9.4482    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6462   -7.6213    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8189  -11.7243    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6245  -11.8945    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1747  -11.2818    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0763   -9.8601    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7829   -9.4485    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0761  -10.6835    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4975   -9.8576    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2091   -9.4450    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9157   -9.8533    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9205  -10.6776    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2102  -11.0918    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4990  -10.6811    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6320  -11.0867    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.6362  -11.9101    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8800  -12.6772    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5236   -8.6759    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0315   -9.3436    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5157  -10.0179    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3065   -9.7642    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3081   -8.9340    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9756   -8.4520    0.0000 C   0  0  0  0  0  0           0  0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 10 37  1  0     0  0
 27 28  2  0     0  0
 11 12  1  0     0  0
 28 29  1  0     0  0
 12 13  1  0     0  0
 29 30  2  0     0  0
 38 13  1  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 14 15  2  0     0  0
  3  6  2  0     0  0
 33 34  1  0     0  0
 30 33  1  0     0  0
  6  7  1  0     0  0
 22 35  1  0     0  0
 37 38  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 36 37  2  0     0  0
 38 39  2  0     0  0
 39 40  1  0     0  0
 40 36  1  0     0  0
 17 18  1  0     0  0
 40 41  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.74472749489669

><pIC50 value against TTDC00161>
8.52287874528034

$$$$

          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 TTDS00008>
8.93554201077308

><pIC50 value against TTDC00161>
5.16749108729376

$$$$

          05080814032D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   -5.8391  -10.9549    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8403  -11.7816    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1258  -12.1943    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1276  -10.5424    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4128  -10.9512    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4079  -11.7817    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6166  -12.0338    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1323  -11.3589    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6245  -10.6901    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1301   -9.7180    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3765   -9.9089    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5697   -9.7339    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3195   -8.9492    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8750   -8.3388    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6839   -8.5185    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9305   -9.3030    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6259   -7.5529    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8207   -7.3757    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5716   -6.5898    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2646   -7.9844    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7665   -6.4126    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2118   -7.0234    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5928   -6.8468    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8425   -6.0601    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2817   -5.4501    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5207   -5.6299    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0788   -5.0231    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1485   -7.4556    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7280   -8.0361    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5522   -8.0249    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7479   -6.8896    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.1225  -13.0207    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8386  -13.4315    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8399  -14.2552    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1257  -14.6690    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4089  -14.2532    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4112  -13.4309    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 18 20  2  0     0  0
  4  1  1  0     0  0
 19 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  2  3  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  3  6  2  0     0  0
 23 28  1  0     0  0
 13 14  2  0     0  0
 28 29  1  0     0  0
  1  2  2  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 28 31  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
 32 33  2  0     0  0
 16 11  1  0     0  0
 33 34  1  0     0  0
  9 11  1  0     0  0
 34 35  2  0     0  0
  6  7  1  0     0  0
 35 36  1  0     0  0
 14 17  1  0     0  0
 36 37  2  0     0  0
 37 32  1  0     0  0
  3 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDC00161>
7.33724216831843

$$$$

  CDK    9/16/09,10:1

 36 41  0  0  0  0  0  0  0  0999 V2000
   14.1066   -6.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1981   -7.3502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8577   -6.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4152   -6.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0049   -7.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4222   -8.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2455   -8.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6538   -7.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2342   -6.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0199   -5.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3919   -6.1313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6966   -7.8058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955   -8.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4105   -9.0473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1270   -8.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242   -7.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4087   -7.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9806   -9.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663   -8.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8423   -9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8387   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5531  -10.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2680   -9.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2641   -9.0391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5491   -8.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5443   -7.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2565   -7.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9703   -7.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6819   -7.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6777   -6.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2469   -6.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9545   -6.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9451   -5.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2288   -4.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206   -5.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5335   -6.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  4  1  0  0  0  0 
 15 20  1  0  0  0  0 
  1  2  2  0  0  0  0 
 20 21  2  0  0  0  0 
  3 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  4  5  2  0  0  0  0 
 22 23  2  0  0  0  0 
  1 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  5  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  4  3  1  0  0  0  0 
 27 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  6  7  2  0  0  0  0 
 29 30  2  0  0  0  0 
 30 32  1  0  0  0  0 
 31 27  1  0  0  0  0 
 30 11  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  1  1  0  0  0  0 
 31 32  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 33  2  0  0  0  0 
  7  8  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  2  0  0  0  0 
 34 35  2  0  0  0  0 
 17 12  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 31  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.60205999132796

><pIC50 value against TTDC00161>
6.61978875828839

$$$$

          11280715052D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    6.1042   -8.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0250   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -9.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1417   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -8.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6792   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -9.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7542   -8.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4000   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -6.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -6.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6792   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042  -10.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10  5  1  0     0  0
 11  7  2  0     0  0
 12  1  1  0     0  0
 13  8  2  0     0  0
 14 19  1  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17  8  1  0     0  0
 18  6  1  0     0  0
 19 20  1  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 22 14  1  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25 22  2  0     0  0
 26 22  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
  2  5  1  0     0  0
 28 27  1  0     0  0
  6  9  2  0     0  0
 19 21  2  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.040481623027

><pIC50 value against TTDC00161>
6.23657200643706

$$$$

          11290713132D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    8.4861   -1.0166    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4849   -1.8440    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1997   -2.2569    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9162   -1.8435    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9133   -1.0130    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1979   -0.6039    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1955    0.2211    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9087    0.6358    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6259    0.2209    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3386    0.6349    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3366    1.4608    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6159    1.8709    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9061    1.4546    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7715   -0.6043    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7747    0.2216    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0610    0.6339    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3457    0.2212    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3485   -0.6081    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0628   -1.0166    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0541    0.2242    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7676    0.6385    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4831    0.2277    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4826   -0.5969    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1973   -1.0076    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9117   -0.5932    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9070    0.2361    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1917    0.6430    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1895    1.8635    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0564   -0.5950    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1989   -1.8325    0.0000 C   0  0  3  0  0  0           0  0  0
   14.1917   -2.6542    0.0000 F   0  0  0  0  0  0           0  0  0
   15.0239   -1.8354    0.0000 F   0  0  0  0  0  0           0  0  0
   13.3739   -1.8331    0.0000 F   0  0  0  0  0  0           0  0  0
   14.1865    1.4679    0.0000 N   0  0  3  0  0  0           0  0  0
   14.8991    1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8959    2.7006    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1806    3.1124    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4669    2.6966    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4686    1.8689    0.0000 C   0  0  0  0  0  0           0  0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  5  1  0     0  0
 10 20  1  0     0  0
 20 29  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 13  8  1  0     0  0
 13 28  1  0     0  0
  1  2  2  0     0  0
  1 14  1  0     0  0
 24 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 30 32  1  0     0  0
  3  4  2  0     0  0
 30 33  1  0     0  0
 15 16  1  0     0  0
 27 34  1  0     0  0
 34 35  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 34 39  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.88605664769316

><pIC50 value against TTDC00161>
6.43651891460559

$$$$

  SciTegic01161211242D

 34 38  0  0  0  0            999 V2000
    3.1346    0.8128    0.0000 N   0  0
    3.8491    0.4003    0.0000 C   0  0
    3.8491   -0.4247    0.0000 N   0  0
    3.1346   -0.8372    0.0000 C   0  0
    2.4202   -0.4247    0.0000 C   0  0
    1.7057   -0.8372    0.0000 C   0  0
    0.9912   -0.4247    0.0000 C   0  0
    0.9912    0.4003    0.0000 C   0  0
    1.7057    0.8128    0.0000 C   0  0
    2.4202    0.4003    0.0000 C   0  0
    4.5636    0.8128    0.0000 N   0  0
    5.2780    0.4003    0.0000 C   0  0
   -1.8667   -0.4247    0.0000 C   0  0
   -1.8667    0.4003    0.0000 N   0  0
   -1.1522    0.8128    0.0000 C   0  0
   -0.4377    0.4003    0.0000 C   0  0
   -0.4377   -0.4247    0.0000 C   0  0
    0.2767   -0.8372    0.0000 C   0  0
    0.2767   -1.6622    0.0000 C   0  0
   -0.4377   -2.0747    0.0000 C   0  0
   -1.1522   -1.6622    0.0000 C   0  0
   -1.1522   -0.8372    0.0000 C   0  0
    0.9912   -2.0747    0.0000 C   0  0
   -2.5811   -0.8372    0.0000 N   0  0
   -4.0493   -0.7602    0.0000 N   0  0
   -4.6013   -0.1471    0.0000 N   0  0
   -4.1888    0.5673    0.0000 C   0  0
   -3.3818    0.3958    0.0000 C   0  0
   -3.2956   -0.4247    0.0000 C   0  0
   -4.2208   -1.5672    0.0000 C   0  0
   -4.5244    1.3210    0.0000 C   0  0
   -5.2780    0.9854    0.0000 C   0  0
   -4.8599    2.0747    0.0000 C   0  0
   -3.7707    1.6566    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  2  0
  5 10  1  0
  2 11  1  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 13 22  1  0
 17 22  2  0
 19 23  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 25 29  1  0
 24 29  1  0
 25 30  1  0
 31 32  1  0
 31 34  1  0
 31 33  1  0
 27 31  1  0
 13 24  1  0
  7 18  1  0
M  END

><pIC50 value against TTDS00008>
6.63827216398241

><pIC50 value against TTDC00161>
6.69897000433602

$$$$

  SciTegic05231210502D

 31 34  0  0  0  0            999 V2000
    2.2393   -0.8649    0.0000 C   0  0
    2.6518   -0.1504    0.0000 O   0  0
    3.4768   -0.1504    0.0000 C   0  0
    3.8893   -0.8649    0.0000 O   0  0
    3.8893    0.5641    0.0000 N   0  0
    4.7143    0.5641    0.0000 C   0  0
    5.1992    1.2315    0.0000 N   0  0
    5.9838    0.9766    0.0000 C   0  0
    6.6983    1.3891    0.0000 C   0  0
    7.4128    0.9766    0.0000 C   0  0
    8.1272    1.3891    0.0000 O   0  0
    8.8417    0.9766    0.0000 C   0  0
    9.5562    1.3891    0.0000 C   0  0
   10.2707    0.9766    0.0000 C   0  0
   10.2707    0.1516    0.0000 C   0  0
   10.9851   -0.2609    0.0000 N   0  0
   10.9851   -1.0859    0.0000 C   0  0
   10.2707   -1.4984    0.0000 O   0  0
   11.6996   -1.4984    0.0000 N   0  0
   12.4141   -1.0859    0.0000 C   0  0
   12.4141   -0.2609    0.0000 C   0  0
   13.1285    0.1516    0.0000 C   0  0
   13.8430   -0.2609    0.0000 C   0  0
   13.8430   -1.0859    0.0000 C   0  0
   13.1285   -1.4984    0.0000 C   0  0
    9.5562   -0.2609    0.0000 C   0  0
    8.8417    0.1516    0.0000 C   0  0
    7.4128    0.1516    0.0000 C   0  0
    6.6983   -0.2609    0.0000 C   0  0
    5.9838    0.1516    0.0000 C   0  0
    5.1992   -0.1033    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 20 25  1  0
 15 26  1  0
 26 27  2  0
 12 27  1  0
 10 28  2  0
 28 29  1  0
 29 30  2  0
  8 30  1  0
 30 31  1  0
  6 31  1  0
M  END

><pIC50 value against TTDS00008>
7.49485002168009

><pIC50 value against TTDC00161>
5.49485002168009

$$$$

  SciTegic01161211252D

 31 37  0  0  0  0            999 V2000
    1.1051    0.9619    0.0000 C   0  0
    0.6835    0.2576    0.0000 C   0  0
    1.0784   -0.4619    0.0000 C   0  0
    1.9033   -0.4774    0.0000 C   0  0
   -0.5485    0.9696    0.0000 C   0  0
   -0.1411    0.2498    0.0000 C   0  0
   -4.9042    1.9417    0.0000 C   0  0
   -4.9042    1.1167    0.0000 C   0  0
   -4.1921    0.7083    0.0000 O   0  0
   -3.4801    1.1167    0.0000 C   0  0
   -3.4801    1.9417    0.0000 C   0  0
   -4.1921    2.3583    0.0000 C   0  0
   -2.7663    0.7031    0.0000 C   0  0
   -2.7706   -0.1219    0.0000 C   0  0
   -2.0576   -0.5354    0.0000 C   0  0
   -2.0566    1.1151    0.0000 C   0  0
   -1.3430    0.7054    0.0000 C   0  0
   -1.3382   -0.1283    0.0000 C   0  0
   -0.5438   -0.3814    0.0000 N   0  0
    2.4849    1.5539    0.0000 C   0  0
    1.9263    0.9459    0.0000 C   0  0
    2.3332    0.2267    0.0000 C   0  0
    3.1429    0.3929    0.0000 N   0  0
    3.2336    1.2143    0.0000 N   0  0
    3.9506    1.6224    0.0000 C   0  0
   -0.1298    1.6810    0.0000 C   0  0
    0.6956    1.6706    0.0000 C   0  0
    0.9605    2.4524    0.0000 C   0  0
    0.2989    2.9459    0.0000 N   0  0
   -0.3749    2.4691    0.0000 C   0  0
    1.7483    2.6974    0.0000 O   0  0
 13 14  2  0
  6  2  1  0
 14 15  1  0
 15 18  2  0
  1 27  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  1  0
  3  4  1  0
  4 22  1  0
 26  5  1  0
  7 12  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  8  9  1  0
 24 25  1  0
 26 27  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  5  6  2  0
 28 31  2  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDC00161>
7.35654732351381

$$$$

          11290713132D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    6.9361    0.2084    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9349   -0.6190    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6497   -1.0319    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3662   -0.6185    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3633    0.2120    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6479    0.6211    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0813   -1.0299    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0777   -1.8553    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7920   -2.2666    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5068   -1.8529    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5028   -1.0236    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7880   -0.6160    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7832    0.2089    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4952    0.6256    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2088    0.2166    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9204    0.6325    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9161    1.4584    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1942    1.8665    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4856    1.4482    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6371    0.2238    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6415   -0.6012    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3493    0.6401    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0660    0.2314    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0683   -0.5927    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7841   -1.0014    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4973   -0.5850    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4903    0.2442    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7739    0.6491    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7881   -1.8264    0.0000 C   0  0  3  0  0  0           0  0  0
   14.7833   -2.6500    0.0000 F   0  0  0  0  0  0           0  0  0
   15.6131   -1.8267    0.0000 F   0  0  0  0  0  0           0  0  0
   13.9631   -1.8273    0.0000 F   0  0  0  0  0  0           0  0  0
   14.7662    1.4741    0.0000 N   0  0  3  0  0  0           0  0  0
   15.4798    1.8880    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4742    2.7094    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7577    3.1191    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0452    2.7011    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0493    1.8735    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2201   -1.0309    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2195   -1.8559    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7667    1.8531    0.0000 F   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 16 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
 12  7  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 25 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  4  7  1  0     0  0
 29 31  1  0     0  0
 14 15  2  0     0  0
 29 32  1  0     0  0
  3  4  2  0     0  0
 28 33  1  0     0  0
 33 34  1  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 33 38  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
  8  9  1  0     0  0
  2 39  1  0     0  0
 18 19  2  0     0  0
 39 40  1  0     0  0
 19 14  1  0     0  0
 19 41  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.69897000433602

><pIC50 value against TTDC00161>
7.20760831050175

$$$$

          11290711592D 1   1.00000     0.00000     0

 37 43  0     0  0            999 V2000
    9.5840  -19.4826    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5829  -20.3081    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2961  -20.7200    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2943  -19.0709    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0079  -19.4791    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0082  -20.3081    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7968  -20.5641    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7963  -19.2227    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2808  -19.8945    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4415  -19.0544    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1016  -19.8108    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5840  -20.4796    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4051  -20.3998    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1316  -18.4703    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9528  -18.3856    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1261  -17.5784    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4119  -17.1641    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7974  -17.7154    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8711  -19.0713    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8787  -17.2452    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0521  -21.3465    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8573  -21.5166    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4073  -20.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1585  -19.4830    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4521  -19.0716    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1587  -20.3061    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7378  -19.4806    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9872  -19.1369    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4334  -19.7469    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8440  -20.4616    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500  -20.2907    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7556  -18.2994    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2637  -18.9668    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7478  -19.6408    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5382  -19.3872    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5398  -18.5574    0.0000 N   0  0  3  0  0  0           0  0  0
   16.2071  -18.0755    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5  4  2  0     0  0
  1 19  1  0     0  0
  8  9  2  0     0  0
 16 20  2  0     0  0
  9 11  1  0     0  0
  7 21  1  0     0  0
 10 15  1  0     0  0
 21 22  1  0     0  0
 14  8  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 19 24  1  0     0  0
  4  1  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 28 29  1  0     0  0
 10 33  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 34 13  1  0     0  0
 27 28  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 31 27  2  0     0  0
 33 34  1  0     0  0
  2  3  1  0     0  0
 14 15  2  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
 32 33  2  0     0  0
 34 35  2  0     0  0
 35 36  1  0     0  0
 36 32  1  0     0  0
  8  5  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.67778070526608

><pIC50 value against TTDC00161>
7.72124639904717

$$$$
