
  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
   -1.5228  -22.4902    0.0000 N   0  0
   -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 TTDC00139>
7.63827216398241

$$$$

  SciTegic06011109532D

 14 16  0  0  0  0            999 V2000
    2.2859  -10.2867    0.0000 C   0  0
    2.2847  -11.1140    0.0000 C   0  0
    2.9995  -11.5268    0.0000 C   0  0
    2.9977   -9.8740    0.0000 C   0  0
    3.7130  -10.2830    0.0000 C   0  0
    3.7133  -11.1141    0.0000 C   0  0
    4.5037  -11.3706    0.0000 N   0  0
    4.9920  -10.6982    0.0000 N   0  0
    4.5033  -10.0260    0.0000 C   0  0
    1.5714   -9.8744    0.0000 C   0  0
    1.4849   -9.0548    0.0000 C   0  0
    0.6779   -8.8834    0.0000 N   0  0
    0.2656   -9.5981    0.0000 N   0  0
    0.8178  -10.2108    0.0000 N   0  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  1 10  1  0
 10 11  2  0
  5  6  1  0
  2  3  1  0
  3  6  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
M  END

><pIC50 value against TTDS00008>
5.44928257653072

><pIC50 value against TTDC00139>
6.30715308072277

$$$$

  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
    7.7520   -7.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638   -7.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4599   -6.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 TTDC00139>
7.22184874961636

$$$$

  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 TTDC00139>
5.13076828026902

$$$$

  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 TTDC00139>
7.31875876262441

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -4.7904  -24.9795    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7917  -25.8075    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0777  -26.2230    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0797  -24.5687    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3604  -24.9755    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3594  -25.8034    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6425  -26.2169    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9305  -25.7991    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9356  -24.9681    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6486  -24.5629    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5062  -24.5695    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.5078  -26.2216    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.2228  -25.8056    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2214  -24.9807    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6532  -23.7373    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9445  -23.3183    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2313  -23.7329    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2455  -22.0820    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9554  -22.4981    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5228  -22.4883    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5223  -23.3129    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1916  -23.7255    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9056  -23.3099    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9012  -22.4820    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1867  -22.0777    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1828  -21.2523    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8963  -20.8338    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5347  -20.8407    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8923  -20.0083    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6058  -19.5944    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1748  -19.6013    0.0000 C   0  0  0  0  0  0           0  0  0
 10 15  1  0     0  0
  1  2  2  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
 29 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDC00139>
6.72124639904717

$$$$

          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 TTDC00139>
6.4145392704915

$$$$

  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 TTDC00139>
7

$$$$

  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 TTDC00139>
6.52287874528034

$$$$

  SciTegic01161211252D

 43 49  0  0  0  0            999 V2000
    4.2869   -3.2720    0.0000 C   0  0
    4.2608   -4.0996    0.0000 C   0  0
    4.9634   -4.5342    0.0000 C   0  0
    5.6926   -4.1422    0.0000 C   0  0
    5.7147   -3.3113    0.0000 C   0  0
    5.0114   -2.8805    0.0000 C   0  0
    6.3961   -4.5728    0.0000 C   0  0
    6.4148   -5.3988    0.0000 C   0  0
    7.1750   -4.2997    0.0000 N   0  0
    7.6758   -4.9561    0.0000 C   0  0
    7.2085   -5.6345    0.0000 N   0  0
    7.7093   -6.2888    0.0000 C   0  0
    8.4862   -6.0146    0.0000 C   0  0
    8.4655   -5.1910    0.0000 S   0  0
    5.7088   -5.8242    0.0000 C   0  0
    4.9863   -5.4223    0.0000 C   0  0
    4.2791   -5.8470    0.0000 C   0  0
    5.7246   -6.6462    0.0000 N   0  0
    5.0205   -7.0732    0.0000 C   0  0
    4.2894   -6.6742    0.0000 N   0  0
    5.0395   -7.8984    0.0000 N   0  0
    4.3320   -8.3241    0.0000 C   0  0
    3.6144   -7.9216    0.0000 C   0  0
    2.9074   -8.3464    0.0000 C   0  0
    4.3531   -9.1453    0.0000 C   0  0
    3.6490   -9.5725    0.0000 C   0  0
    2.9261   -9.1718    0.0000 C   0  0
    3.6652  -10.3980    0.0000 N   0  0
    2.9564  -10.8185    0.0000 C   0  0
    2.9706  -11.6404    0.0000 C   0  0
    3.6919  -12.0430    0.0000 O   0  0
    4.4005  -11.6174    0.0000 C   0  0
    4.3879  -10.7893    0.0000 C   0  0
    5.0327   -2.0933    0.0000 N   0  0
    4.3374   -1.6480    0.0000 C   0  0
    3.6041   -2.0275    0.0000 O   0  0
    4.3754   -0.8233    0.0000 C   0  0
    5.1086   -0.4437    0.0000 C   0  0
    5.8025   -0.8899    0.0000 C   0  0
    6.5352   -0.5110    0.0000 C   0  0
    6.5737    0.3146    0.0000 C   0  0
    5.8733    0.7599    0.0000 C   0  0
    5.1434    0.3785    0.0000 C   0  0
 22 23  2  0
  7  8  2  0
 23 24  1  0
 24 27  2  0
 11 12  1  0
 26 25  2  0
 25 22  1  0
 26 27  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1  2  2  0
  3  4  2  0
 15 16  2  0
 16 17  1  0
 17 20  2  0
  8 11  1  0
 26 28  1  0
 28 29  1  0
 19 18  2  0
 18 15  1  0
  8 15  1  0
 19 20  1  0
 10  9  2  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  6 34  1  0
  9  7  1  0
  4  7  1  0
 10 11  1  0
  4  5  1  0
  2  3  1  0
 19 21  1  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
M  END

><pIC50 value against TTDS00008>
7.53760200210104

><pIC50 value against TTDC00139>
6.18045606445813

$$$$

  SciTegic01181116592D

 39 44  0  0  0  0            999 V2000
    1.5132  -21.8546    0.0000 N   0  0
    0.6927  -21.7683    0.0000 N   0  0
    0.3571  -22.5220    0.0000 C   0  0
    1.6846  -22.6615    0.0000 C   0  0
    0.9702  -23.0740    0.0000 C   0  0
    1.1417  -23.8810    0.0000 S   0  0
    1.9621  -23.9672    0.0000 C   0  0
    2.2978  -23.2136    0.0000 C   0  0
    2.3747  -24.6817    0.0000 C   0  0
    1.9621  -25.3962    0.0000 O   0  0
    3.1996  -24.6817    0.0000 N   0  0
    3.6121  -25.3962    0.0000 C   0  0  1  0  0  0
   -0.4498  -22.6934    0.0000 N   0  0
   -0.6634  -23.4903    0.0000 C   0  0
   -1.4603  -23.7039    0.0000 C   0  0
   -0.0800  -24.0737    0.0000 O   0  0
   -2.0436  -23.1205    0.0000 C   0  0
   -2.8404  -23.3340    0.0000 C   0  0
   -3.0540  -24.1309    0.0000 C   0  0
   -2.4706  -24.7142    0.0000 C   0  0
   -1.6738  -24.5008    0.0000 C   0  0
   -3.8509  -24.3444    0.0000 N   0  0
   -4.4342  -23.7611    0.0000 C   0  0
   -5.2311  -23.9745    0.0000 C   0  0
   -5.4447  -24.7714    0.0000 O   0  0
   -4.8613  -25.3548    0.0000 C   0  0
   -4.0644  -25.1413    0.0000 C   0  0
    3.1996  -26.1106    0.0000 C   0  0
    4.4370  -25.3962    0.0000 C   0  0
    3.6121  -26.8251    0.0000 C   0  0
    3.1996  -27.5396    0.0000 C   0  0
    2.3746  -27.5396    0.0000 C   0  0
    1.9621  -26.8251    0.0000 C   0  0
    2.3746  -26.1106    0.0000 C   0  0
    4.8506  -24.6799    0.0000 N   0  0
    5.6719  -24.5921    0.0000 C   0  0
    5.8439  -23.7831    0.0000 C   0  0
    5.1276  -23.3695    0.0000 C   0  0
    4.5130  -23.9230    0.0000 C   0  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  9 10  2  0
  9 11  1  0
  7  9  1  0
 11 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 19 22  1  0
 12 28  1  0
 12 29  1  6
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 28  1  0
 29 35  1  0
 35 36  1  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  3  5  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 35  1  0
M  END

><pIC50 value against TTDS00008>
6.79048498545737

><pIC50 value against TTDC00139>
7.34678748622466

$$$$

          08180812492D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   10.5243  -23.9159    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5231  -24.7439    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2325  -25.1548    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2305  -23.5005    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9497  -23.9118    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9507  -24.7397    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6676  -25.1487    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3840  -24.7355    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3790  -23.9045    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6615  -23.4947    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8085  -23.5014    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8070  -25.1534    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0921  -24.7418    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0934  -23.9171    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6569  -22.6692    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3700  -22.2548    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0833  -22.6648    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0690  -21.0139    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3593  -21.4345    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7918  -21.4247    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7922  -22.2494    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5061  -22.6574    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2155  -22.2463    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2111  -21.4184    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5013  -21.0096    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4973  -20.1842    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2062  -19.7703    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7798  -19.7772    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2023  -18.9449    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9157  -18.5264    0.0000 C   0  0  3  0  0  0           0  0  0
   17.6268  -18.1102    0.0000 F   0  0  0  0  0  0           0  0  0
   17.3356  -19.2391    0.0000 F   0  0  0  0  0  0           0  0  0
   16.5013  -17.8132    0.0000 F   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
 30 32  1  0     0  0
  1  2  2  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.42021640338319

><pIC50 value against TTDC00139>
7.79588001734407

$$$$

  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 TTDC00139>
7.38721614328026

$$$$

  SciTegic07111214002D

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

><pIC50 value against TTDS00008>
6.25963731050576

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  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 TTDC00139>
6.84466396253494

$$$$

  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 TTDC00139>
6.87289520163519

$$$$

  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 TTDC00139>
7.25963731050576

$$$$

  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 TTDC00139>
7.04575749056067

$$$$

  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 TTDC00139>
7.32790214206428

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    9.9446  -30.4767    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9433  -31.3047    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6572  -31.7156    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6552  -30.0615    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3744  -30.4728    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3754  -31.3006    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0923  -31.7094    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8086  -31.2963    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8036  -30.4654    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0861  -30.0556    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2333  -30.0624    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2318  -31.7142    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5169  -31.3027    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5182  -30.4779    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0816  -29.2302    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7946  -28.8157    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5079  -29.2257    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4935  -27.5749    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7839  -27.9957    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2163  -27.9858    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2167  -28.8104    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9260  -29.2183    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6399  -28.8073    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6356  -27.9796    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9212  -27.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9172  -26.7453    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6306  -26.3315    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2043  -26.3384    0.0000 O   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 11 14  1  0     0  0
  6  7  1  0     0  0
 10 15  1  0     0  0
  1  2  2  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
M  END

><pIC50 value against TTDS00008>
9.05

><pIC50 value against TTDC00139>
6.65757731917779

$$$$

  SciTegic01161211253D

 32 35  0  0  0  0            999 V2000
   15.6152   -2.5790    0.0000 N   0  0
   16.2840   -2.0968    0.0000 C   0  0
   16.0274   -1.3090    0.0000 C   0  0
   15.2029   -1.3090    0.0000 C   0  0
   14.9462   -2.0968    0.0000 C   0  0
   12.0120   -3.5894    0.0000 C   0  0
   12.0108   -4.4163    0.0000 C   0  0
   12.7253   -4.8290    0.0000 C   0  0
   12.7234   -3.1770    0.0000 C   0  0
   13.4384   -3.5858    0.0000 C   0  0
   13.4387   -4.4117    0.0000 C   0  0
   14.2243   -4.6667    0.0000 N   0  0
   14.7095   -3.9984    0.0000 C   0  0
   14.2247   -3.3291    0.0000 C   0  0
   15.5341   -3.9981    0.0000 O   0  0
   14.2297   -2.5047    0.0000 C   0  0
   11.2966   -4.8280    0.0000 N   0  0
   10.5828   -4.4152    0.0000 C   0  0
    9.8685   -4.8269    0.0000 N   0  0
   10.5835   -3.5907    0.0000 O   0  0
    9.1548   -4.4140    0.0000 C   0  0
    9.1602   -3.5885    0.0000 C   0  0
    8.4473   -3.1758    0.0000 C   0  0
    7.7320   -3.5875    0.0000 C   0  0
    7.7340   -4.4163    0.0000 C   0  0
    8.4474   -4.8254    0.0000 C   0  0
    7.0177   -3.1757    0.0000 O   0  0
    7.0173   -2.3512    0.0000 C   0  0
   16.4285   -0.5881    0.0000 C   0  0
   14.7184   -0.6418    0.0000 C   0  0
   17.2529   -0.5749    0.0000 O   0  0
   16.0049    0.1193    0.0000 O   0  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13 14  1  0
 14 10  1  0
  3 29  1  0
  2  3  2  0
  4 30  1  0
 13 15  2  0
 29 31  1  0
  7  8  1  0
 29 32  2  0
M  END

><pIC50 value against TTDS00008>
9.30102999566398

><pIC50 value against TTDC00139>
8.92445303860747

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDS00008>
5.62708799702989

><pIC50 value against TTDC00139>
5.1880900195799

$$$$

  SciTegic01181116592D

 31 35  0  0  0  0            999 V2000
   15.4583  -26.5083    0.0000 C   0  0  2  0  0  0
   16.8652  -22.4250    0.0000 C   0  0
   16.8641  -23.2523    0.0000 N   0  0
   17.5789  -23.6652    0.0000 C   0  0
   17.5771  -22.0122    0.0000 C   0  0
   18.2925  -22.4213    0.0000 N   0  0
   18.2927  -23.2478    0.0000 C   0  0
   19.0788  -23.5029    0.0000 N   0  0
   19.5645  -22.8341    0.0000 C   0  0
   19.0784  -22.1658    0.0000 C   0  0
   19.3297  -21.3848    0.0000 C   0  0
   20.1143  -21.1296    0.0000 C   0  0
   20.1140  -20.3046    0.0000 N   0  0
   19.3292  -20.0499    0.0000 N   0  0
   18.8446  -20.7175    0.0000 C   0  0
   17.5811  -24.4902    0.0000 N   0  0
   16.8677  -24.9047    0.0000 C   0  0
   16.1497  -24.4916    0.0000 S   0  0
   15.5371  -25.0441    0.0000 N   0  0
   15.8733  -25.7975    0.0000 C   0  0
   16.6936  -25.7105    0.0000 C   0  0
   16.1507  -22.0126    0.0000 C   0  0
   14.6364  -26.5132    0.0000 N   0  0
   14.2239  -25.7984    0.0000 C   0  0
   13.4025  -25.7972    0.0000 C   0  0  1  0  0  0
   12.9868  -26.5102    0.0000 O   0  0
   13.3987  -27.2262    0.0000 C   0  0  1  0  0  0
   14.2263  -27.2291    0.0000 C   0  0
   12.9920  -25.0816    0.0000 C   0  0
   12.9844  -27.9396    0.0000 C   0  0
   15.8712  -27.2226    0.0000 C   0  0
 10 11  1  0
  2  3  1  0
  4 16  1  0
  6  5  1  0
 16 17  1  0
 17 18  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  2  0
 20  1  1  0
 11 12  1  0
  2 22  1  0
  5  2  2  0
  1 23  1  0
 23 24  1  0
  6  7  1  0
  3  4  2  0
  4  7  1  0
 12 13  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  1  0
 25 29  1  1
 14 15  1  0
 27 30  1  1
 15 11  2  0
  1 31  1  1
M  END

><pIC50 value against TTDS00008>
6.14874165128093

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  Mrv0541 04051115152D          

 26 30  0  0  0  0            999 V2000
   -0.0881    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7938    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    0.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9915   -0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 21  3  2  0  0  0  0
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 23  4  1  0  0  0  0
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 19 20  2  0  0  0  0
 21 19  1  0  0  0  0
 26 25  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDC00139>
8.30102999566398

$$$$

  CDK    9/16/09,9:20

 20 22  0  0  0  0  0  0  0  0999 V2000
   -3.4389    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253   -0.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0117    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -0.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1306   -0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1535    1.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -0.5726    0.0000 O   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 
  5  6  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
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 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
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 12 15  1  0  0  0  0 
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 14 16  1  0  0  0  0 
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  9  8  1  0  0  0  0 
  1 19  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.09691001300806

><pIC50 value against TTDC00139>
6.30102999566398

$$$$

  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
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 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>
7.20760831050175

><pIC50 value against TTDC00139>
7.55284196865778

$$$$

  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
    2.5728  -15.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846  -14.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807  -13.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590  -13.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502  -13.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909  -13.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0718  -12.5870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775  -12.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941  -13.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.1059  -11.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828  -11.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297  -17.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438  -17.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -5.9796  -17.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 TTDC00139>
6.56863623584101

$$$$

  SciTegic03151118422D

 37 41  0  0  0  0            999 V2000
   -4.0468   -3.3364    0.0000 C   0  0
   -4.5468   -4.2024    0.0000 C   0  0
   -7.2788   -4.2024    0.0000 C   0  0
   -7.7788   -3.3364    0.0000 C   0  0
   -3.3147   -2.3364    0.0000 C   0  0
    4.0000    0.0000    0.0000 C   0  0
   -2.4487   -1.8364    0.0000 C   0  0
   -4.1808   -1.8364    0.0000 C   0  0
    3.0000    0.0000    0.0000 C   0  0
    4.5000   -0.8660    0.0000 C   0  0
    1.5000    0.8660    0.0000 C   0  0
    1.0000    1.7321    0.0000 C   0  0
   -3.3147   -0.3364    0.0000 C   0  0
    3.0000   -1.7321    0.0000 C   0  0
   -1.4781    0.6581    0.0000 C   0  0
   -5.0468   -2.3364    0.0000 C   0  0
   -6.7788   -2.3364    0.0000 C   0  0
   -2.4487   -0.8364    0.0000 C   0  0
   -4.1808   -0.8364    0.0000 C   0  0
    2.5000   -0.8660    0.0000 C   0  0
   -5.9128   -1.8364    0.0000 C   0  0
    4.0000   -1.7321    0.0000 C   0  0
   -1.5827   -0.3364    0.0000 C   0  0
    1.0000    0.0000    0.0000 C   0  0
   -0.5000    0.8660    0.0000 C   0  0
   -5.0468   -0.3364    0.0000 C   0  0
   -5.0468   -3.3364    0.0000 C   0  0
   -6.7788   -3.3364    0.0000 C   0  0
    0.0000    1.7321    0.0000 N   0  0
    1.5000   -0.8660    0.0000 N   0  0
   -5.9128   -0.8364    0.0000 N   0  0
   -0.6691   -0.7431    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
   -5.9128   -3.8364    0.0000 N   0  0
    4.5000   -2.5981    0.0000 O   0  0
   -5.0468    0.6636    0.0000 O   0  0
   -5.9128   -4.8364    0.0000 O   0  4
  1 27  1  0
  2 27  1  0
  3 28  1  0
  4 28  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 18  1  0
  8 19  2  0
  9 20  1  0
 10 22  2  0
 11 12  1  0
 11 24  2  0
 12 29  2  0
 13 18  2  0
 13 19  1  0
 14 20  2  0
 14 22  1  0
 15 23  1  0
 15 25  2  0
 16 21  1  0
 16 27  1  0
 17 21  1  0
 17 28  1  0
 18 23  1  0
 19 26  1  0
 20 30  1  0
 21 31  1  0
 22 35  1  0
 23 32  2  0
 24 30  1  0
 24 33  1  0
 25 29  1  0
 25 33  1  0
 26 31  2  3
 26 36  1  0
 27 34  1  0
 28 34  1  0
 32 33  1  0
 34 37  1  0
M  RAD  1  37   2
M  END

><pIC50 value against TTDS00008>
8.48148606012211

><pIC50 value against TTDC00139>
5.53760200210104

$$$$

  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 TTDC00139>
6.29242982390206

$$$$

  SciTegic12201110432D

 28 32  0  0  0  0            999 V2000
   -3.0032   -0.6303    0.0000 O   0  0
   -2.1962   -0.8018    0.0000 C   0  0
   -1.9413   -1.5864    0.0000 N   0  0
   -2.4933   -2.1995    0.0000 C   0  0
   -3.2779   -2.4545    0.0000 C   0  0
   -2.6648   -3.0065    0.0000 C   0  0
   -1.6442   -0.1887    0.0000 N   0  0
   -1.8991    0.5959    0.0000 C   0  0
   -2.6837    0.8509    0.0000 C   0  0
   -2.6837    1.6759    0.0000 N   0  0
   -1.8991    1.9308    0.0000 N   0  0
   -1.4142    1.2634    0.0000 C   0  0
   -0.5892    1.2634    0.0000 C   0  0
   -0.1043    0.5959    0.0000 N   0  0
    0.6804    0.8509    0.0000 C   0  0
    1.3948    0.4384    0.0000 C   0  0
    2.1093    0.8509    0.0000 C   0  0
    2.8238    0.4384    0.0000 C   0  0
    2.8238   -0.3866    0.0000 N   0  0
    3.5382   -0.7991    0.0000 C   0  0
    3.5382   -1.6241    0.0000 C   0  0
    2.8238   -2.0366    0.0000 O   0  0
    2.1093   -1.6241    0.0000 C   0  0
    2.1093   -0.7991    0.0000 C   0  0
    2.1093    1.6759    0.0000 C   0  0
    1.3948    2.0884    0.0000 C   0  0
    0.6804    1.6759    0.0000 C   0  0
   -0.1043    1.9308    0.0000 N   0  0
  2  1  2  0
  2  3  1  0
  2  7  1  0
  4  3  1  0
  4  6  1  0
  4  5  1  0
  5  6  1  0
  8  7  1  0
 12  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  2  0
 12 13  1  0
 13 28  2  0
 13 14  1  0
 15 14  1  0
 15 27  1  0
 15 16  2  0
 16 17  1  0
 17 25  2  0
 17 18  1  0
 18 19  1  0
 24 19  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  0
 23 24  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00139>
8.52287874528034

$$$$

  SciTegic01161211233D

 29 33  0  0  0  0            999 V2000
    0.8987   -6.3758    0.0000 C   0  0
    0.8975   -7.2032    0.0000 C   0  0
    1.6124   -7.6161    0.0000 C   0  0
    2.3290   -7.2028    0.0000 C   0  0
    2.3261   -6.3721    0.0000 C   0  0
    1.6106   -5.9629    0.0000 C   0  0
    3.0391   -5.9568    0.0000 C   0  0
    3.7979   -6.2890    0.0000 N   0  0
    3.1261   -5.1353    0.0000 S   0  0
    3.9325   -4.9606    0.0000 C   0  0
    4.3452   -5.6724    0.0000 C   0  0
    5.1635   -5.6708    0.0000 C   0  0
    5.5752   -4.9590    0.0000 C   0  0
    5.1623   -4.2472    0.0000 C   0  0
    4.3378   -4.2472    0.0000 C   0  0
    0.1826   -7.6152    0.0000 N   0  0
   -0.5316   -7.2021    0.0000 C   0  0
   -0.5306   -6.3771    0.0000 C   0  0
   -1.2439   -5.9640    0.0000 C   0  0
   -1.9597   -6.3761    0.0000 N   0  0
   -1.9577   -7.2055    0.0000 C   0  0
   -1.2438   -7.6147    0.0000 C   0  0
   -2.6712   -7.6199    0.0000 N   0  0
   -3.3869   -7.2094    0.0000 C   0  0
   -3.4759   -6.3857    0.0000 C   0  0
   -4.2835   -6.2163    0.0000 C   0  0
   -4.6941   -6.9320    0.0000 N   0  0
   -4.1402   -7.5436    0.0000 N   0  0
   -4.6212   -5.4635    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
  9  7  1  0
 20 21  1  0
 10 11  2  0
 21 22  2  0
 22 17  1  0
  4  5  1  0
 21 23  1  0
  2  3  1  0
 23 24  1  0
 24 25  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  5  7  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 10 15  1  0
 26 29  1  0
M  END

><pIC50 value against TTDS00008>
5.05551732784983

><pIC50 value against TTDC00139>
5.74472749489669

$$$$

  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 TTDC00139>
6.88605664769316

$$$$

          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
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 15 20  2  0     0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
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 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 TTDC00139>
6.44369749923271

$$$$

  Mrv0541 04051115152D          

 36 39  0  0  0  0            999 V2000
    2.4620   -3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620   -4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  2  0  0  0  0
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 13  7  1  0  0  0  0
 11  8  2  0  0  0  0
 15  8  1  0  0  0  0
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M  END

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDC00139>
7.10790539730952

$$$$

  CDK    6/4/10,11:41

 31 35  0  0  0  0  0  0  0  0999 V2000
   13.4952   -1.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4940   -2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2090   -2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2072   -0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9225   -1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9233   -2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6387   -2.6218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3537   -2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3490   -1.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6331   -0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7793   -2.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0651   -2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7806   -0.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7804   -0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6287   -0.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3410    0.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0531   -0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7649    0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7610    1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0393    1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3304    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4713    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2272    1.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5521    2.3381    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3579    2.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7745    1.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5991    1.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0080    2.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5864    3.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7631    3.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6114    1.4962    0.0000 O   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 
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 17 18  1  0  0  0  0 
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 18 19  2  0  0  0  0 
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 20 21  2  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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 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 
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 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
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 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>
5.16115090926275

><pIC50 value against TTDC00139>
5.3767507096021

$$$$

  Mrv0541 04051115152D          

 30 33  0  0  0  0            999 V2000
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   -0.8008   -0.7040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506   -2.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.9369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6673   -0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
 11  2  1  0  0  0  0
 21  2  1  0  0  0  0
 14  4  1  0  0  0  0
  5  7  2  0  0  0  0
 13  6  2  0  0  0  0
 29  7  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 17 12  2  0  0  0  0
 13  8  1  0  0  0  0
 11 13  1  0  0  0  0
 15  8  1  0  0  0  0
  7 16  1  0  0  0  0
  9 18  1  0  0  0  0
 25 18  1  0  0  0  0
 19  6  1  0  0  0  0
 15 19  2  0  0  0  0
  1 20  2  0  0  0  0
 20 10  1  0  0  0  0
 21  4  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
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 24 14  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 27  1  0  0  0  0
 26  9  1  0  0  0  0
 27  3  1  0  0  0  0
 25 28  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic01161211222D

 23 25  0  0  0  0            999 V2000
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  9 10  2  0
  1  2  2  0
 21 22  1  0
 21 23  2  0
M  END

><pIC50 value against TTDS00008>
6.38721614328026

><pIC50 value against TTDC00139>
7.45593195564972

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDS00008>
7.35654732351381

><pIC50 value against TTDC00139>
8.03621217265444

$$$$

  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
   18.8799   -5.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.1912   -9.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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 
  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>
6.60205999132796

><pIC50 value against TTDC00139>
6.35654732351381

$$$$

          11280715542D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   10.3946  -13.9934    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3935  -14.8241    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1113  -15.2406    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1096  -13.5810    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8241  -13.9901    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8246  -14.8200    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5430  -15.2345    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2613  -14.8165    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2567  -13.9834    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5378  -13.5765    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5336  -12.7481    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2494  -12.3283    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9665  -12.7409    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6819  -12.3218    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6782  -11.4925    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1073  -12.7525    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6788  -15.2351    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9654  -14.8216    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3921  -12.3423    0.0000 C   0  0  3  0  0  0           0  0  0
   10.3919  -11.5188    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6808  -11.1086    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9655  -11.5193    0.0000 O   0  0  0  0  0  0           0  0  0
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    9.6814  -12.7595    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2383  -11.5016    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9485  -11.0819    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7689  -10.2767    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9476  -10.1987    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6197  -10.9557    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2507  -15.2326    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5374  -14.8191    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8225  -15.2301    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0690  -14.8979    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5162  -15.5097    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9273  -16.2245    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7341  -16.0543    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9698  -13.5654    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2 17  1  0     0  0
  5  4  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 16 19  1  0     0  0
 19 20  1  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10  5  2  0     0  0
 10 11  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 25 26  2  0     0  0
  2  3  2  0     0  0
 11 12  1  0     0  0
  5  6  1  0     0  0
 12 13  2  0     0  0
  3  6  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 25  1  0     0  0
 13 14  1  0     0  0
 18 30  1  0     0  0
  6  7  2  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 15 26  1  0     0  0
 25 12  1  0     0  0
  1  2  1  0     0  0
  4 16  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 32  1  0     0  0
  7  8  1  0     0  0
 13 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.60205999132796

><pIC50 value against TTDC00139>
5.05060999335509

$$$$

  Mrv0541 04051115152D          

 39 44  0  0  0  0            999 V2000
   -1.9444   -5.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -4.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444   -3.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -3.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -2.3569   -1.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -2.3569   -0.3687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444   -1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194   -1.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1194    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    1.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    1.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    1.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    1.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181    1.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    1.7747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    1.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    2.4421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    2.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396    2.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541    2.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685    2.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    3.0122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    1.8852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    3.3142    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541    1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396    0.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    1.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  8  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 19 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 39  2  0  0  0  0
 29 28  1  0  0  0  0
 29 30  2  0  0  0  0
 38 29  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 36 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 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 TTDC00139>
7.2518119729938

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   -1.1806  -18.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    2.3632  -15.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544  -15.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951  -15.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510  -15.7969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759  -14.6454    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6817  -14.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983  -15.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9228  -15.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317  -14.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101  -13.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869  -13.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255  -19.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396  -19.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7544  -19.6078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628  -19.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1829  -19.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1863  -20.4247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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 TTDC00139>
7.20760831050175

$$$$

  SciTegic01181116592D

 23 26  0  0  0  0            999 V2000
   -3.4973    1.0292    0.0000 C   0  0
   -3.4984    0.2018    0.0000 N   0  0
   -2.7836   -0.2110    0.0000 C   0  0
   -2.7854    1.4420    0.0000 C   0  0
   -2.0700    1.0328    0.0000 N   0  0
   -2.0698    0.2064    0.0000 C   0  0
   -1.2837   -0.0488    0.0000 N   0  0
   -0.7980    0.6200    0.0000 C   0  0
   -1.2841    1.2884    0.0000 C   0  0
   -1.0328    2.0694    0.0000 C   0  0
   -0.2482    2.3246    0.0000 C   0  0
   -0.2485    3.1496    0.0000 N   0  0
   -1.0333    3.4043    0.0000 N   0  0
   -1.5179    2.7366    0.0000 C   0  0
   -2.7814   -1.0360    0.0000 N   0  0
   -3.4948   -1.4504    0.0000 C   0  0
   -4.2526   -1.1160    0.0000 S   0  0
   -4.8030   -1.7306    0.0000 N   0  0
   -4.3886   -2.4440    0.0000 C   0  0
   -3.5821   -2.2702    0.0000 C   0  0
   -4.2118    1.4415    0.0000 S   0  0
   -4.9262    1.0289    0.0000 C   0  0
   -4.7220   -3.1986    0.0000 C   0  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
  1 21  1  0
  4  1  2  0
 21 22  1  0
  5  6  1  0
 19 23  1  0
M  END

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  CDK    12/20/10,14:45

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.9333  -15.4917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6333  -14.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750  -15.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083  -13.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9625  -14.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583  -15.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000  -14.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8292  -14.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833  -13.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750  -16.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875  -15.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875  -16.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6458  -15.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2625  -12.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208  -16.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3458  -16.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167  -15.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0708  -15.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833  -15.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3625  -15.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0750  -16.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0083  -12.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7667  -14.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708  -12.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583  -16.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4125  -12.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0708  -13.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6458  -12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3250  -13.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375  -12.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042  -15.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167  -14.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000  -11.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9958  -12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042  -13.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917  -15.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875  -14.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0 
  3 11  1  0  0  0  0 
  4  9  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  3  1  0  0  0  0 
  7  2  1  0  0  0  0 
  8  3  2  0  0  0  0 
  9  2  2  0  0  0  0 
 10 12  1  0  0  0  0 
 11 18  2  0  0  0  0 
 12 11  1  0  0  0  0 
 13  1  1  0  0  0  0 
 14  4  1  0  0  0  0 
 15  1  2  0  0  0  0 
 16  1  2  0  0  0  0 
 17  1  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19  6  2  0  0  0  0 
 20 13  1  0  0  0  0 
 21 25  1  0  0  0  0 
 22 14  2  0  0  0  0 
 23  5  1  0  0  0  0 
 24  9  1  0  0  0  0 
 25 20  2  0  0  0  0 
 26 30  1  0  0  0  0 
 27 14  1  0  0  0  0 
 28 24  1  0  0  0  0 
 29 23  1  0  0  0  0 
 30 28  1  0  0  0  0 
 31 17  1  0  0  0  0 
 32 17  2  0  0  0  0 
 33 26  1  0  0  0  0 
 34 26  1  0  0  0  0 
 35 32  1  0  0  0  0 
 36 31  2  0  0  0  0 
 37 36  1  0  0  0  0 
 37 35  2  0  0  0  0 
 12 21  2  0  0  0  0 
  6 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
 27 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDC00139>
6.62893213772826

$$$$

  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 TTDC00139>
5.43179827593301

$$$$

  CDK    9/16/09,10:6

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

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDC00139>
6.53760200210104

$$$$

  SciTegic02211115552D

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

><pIC50 value against TTDS00008>
6.50863830616573

><pIC50 value against TTDC00139>
6.56863623584101

$$$$

  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 TTDC00139>
7.10790539730952

$$$$

  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 TTDC00139>
7.22914798835786

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -4.8127  -17.3837    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8139  -18.2117    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1000  -18.6272    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1020  -16.9730    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3829  -17.3798    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3818  -18.2075    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6649  -18.6210    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9486  -18.2033    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9536  -17.3724    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6710  -16.9672    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5239  -16.9739    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.5254  -18.6257    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.2402  -18.2097    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2390  -17.3849    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6758  -16.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9626  -15.7228    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2493  -16.1374    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2637  -14.4866    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9733  -14.9027    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5409  -14.8928    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5406  -15.7174    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1688  -16.1299    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8827  -15.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8783  -14.8866    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1640  -14.4823    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1599  -13.6570    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8734  -13.2386    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5529  -13.2455    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8693  -12.4131    0.0000 C   0  0  0  0  0  0           0  0  0
 11 14  1  0     0  0
  6  7  1  0     0  0
 10 15  1  0     0  0
  1  2  2  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
M  END

><pIC50 value against TTDS00008>
8.42021640338319

><pIC50 value against TTDC00139>
6.95860731484177

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -7.6919  -33.0491    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.6906  -33.8775    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9821  -34.2908    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9801  -32.6360    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2566  -33.0451    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2556  -33.8733    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5389  -34.2847    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.8229  -33.8690    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8280  -33.0377    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5452  -32.6301    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.4077  -32.6369    0.0000 O   0  0  0  0  0  0           0  0  0
   -8.4062  -34.2894    0.0000 O   0  0  0  0  0  0           0  0  0
   -9.1230  -33.8754    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.1242  -33.0503    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5498  -31.8043    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8370  -31.3874    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1241  -31.7999    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1385  -30.1483    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8478  -30.5669    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4160  -30.5570    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4156  -31.3820    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7021  -31.7924    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9885  -31.3790    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9929  -30.5508    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7070  -30.1442    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7109  -29.3184    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9978  -28.9020    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4280  -28.9089    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0019  -28.0762    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2888  -27.6599    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2927  -26.8341    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5796  -26.4178    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  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
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDC00139>
6.88605664769316

$$$$

  SciTegic01161211222D

 37 40  0  0  0  0            999 V2000
    0.0277   -1.5958    0.0000 C   0  0
    0.0266   -2.4232    0.0000 C   0  0
    0.7414   -2.8360    0.0000 C   0  0
    0.7396   -1.1830    0.0000 C   0  0
    1.4550   -1.5922    0.0000 C   0  0
    1.4557   -2.4190    0.0000 C   0  0
    2.1710   -2.8300    0.0000 N   0  0
    2.8861   -2.4152    0.0000 C   0  0
    2.8813   -1.5852    0.0000 N   0  0
    2.1654   -1.1780    0.0000 C   0  0
    2.1610   -0.3530    0.0000 N   0  0
    2.8733    0.0633    0.0000 C   0  0
    3.6306   -0.2715    0.0000 C   0  0
    4.1801    0.3451    0.0000 C   0  0
    3.7621    1.0577    0.0000 N   0  0
    2.9557    0.8791    0.0000 N   0  0
    5.0011    0.2637    0.0000 C   0  0
    5.3412   -0.4879    0.0000 C   0  0
    6.1622   -0.5692    0.0000 N   0  0
    6.5022   -1.3209    0.0000 C   0  0
    6.0166   -1.9891    0.0000 C   0  0
    6.3561   -2.7402    0.0000 C   0  0
    7.1779   -2.8221    0.0000 C   0  0
    7.6591   -2.1467    0.0000 C   0  0
    7.3171   -1.3983    0.0000 C   0  0
    8.4804   -2.2251    0.0000 F   0  0
   -0.6875   -2.8333    0.0000 O   0  0
   -1.4000   -2.4208    0.0000 C   0  0
   -2.1125   -2.8333    0.0000 C   0  0
   -2.8250   -2.4208    0.0000 C   0  0
   -3.5375   -2.8333    0.0000 N   0  0
   -4.2500   -2.4208    0.0000 C   0  0
   -4.9625   -2.8333    0.0000 C   0  0
   -5.6750   -2.4208    0.0000 O   0  0
   -3.5375   -3.6583    0.0000 C   0  0
   -2.8230   -4.0708    0.0000 C   0  0
    4.8603   -1.1582    0.0000 O   0  0
  5  4  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
 10  5  1  0
 21 22  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
  2  3  1  0
 24 25  2  0
 25 20  1  0
 11 12  1  0
 24 26  1  0
 13 14  2  0
  2 27  1  0
  5  6  1  0
 27 28  1  0
  3  6  2  0
 28 29  1  0
  6  7  1  0
 29 30  1  0
  1  2  2  0
 30 31  1  0
 12 13  1  0
 31 32  1  0
 14 15  1  0
 32 33  1  0
 15 16  1  0
 33 34  1  0
 16 12  2  0
 31 35  1  0
  7  8  2  0
 35 36  1  0
 14 17  1  0
 18 37  2  0
M  END

><pIC50 value against TTDS00008>
5.74472749489669

><pIC50 value against TTDC00139>
9

$$$$

  SciTegic06011109532D

 22 25  0  0  0  0            999 V2000
    6.5277  -17.6750    0.0000 C   0  0
    6.5266  -18.5023    0.0000 C   0  0
    7.2414  -18.9152    0.0000 C   0  0
    7.2396  -17.2622    0.0000 C   0  0
    7.9550  -17.6713    0.0000 C   0  0
    7.9552  -18.5024    0.0000 C   0  0
    8.7457  -18.7590    0.0000 N   0  0
    9.2340  -18.0865    0.0000 N   0  0
    8.7453  -17.4143    0.0000 C   0  0
    5.8132  -17.2626    0.0000 C   0  0
    5.7267  -16.4430    0.0000 C   0  0
    4.9197  -16.2713    0.0000 N   0  0
    4.5073  -16.9863    0.0000 N   0  0
    5.0596  -17.5991    0.0000 N   0  0
    4.5045  -15.5584    0.0000 C   0  0
    4.9143  -14.8424    0.0000 C   0  0
    5.7399  -14.8440    0.0000 C   0  0
    6.1496  -14.1288    0.0000 C   0  0
    5.7343  -13.4149    0.0000 C   0  0
    4.9051  -13.4207    0.0000 C   0  0
    4.4991  -14.1365    0.0000 C   0  0
    6.1431  -12.6984    0.0000 Cl  0  0
 10 11  2  0
  5  6  1  0
  2  3  1  0
  3  6  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  1  2  2  0
 12 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
 21 16  1  0
  1 10  1  0
 19 22  1  0
M  END

><pIC50 value against TTDS00008>
5.56703070912559

><pIC50 value against TTDC00139>
6.73048705578208

$$$$

  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 TTDC00139>
7.18045606445813

$$$$

  SciTegic01161211233D

 29 33  0  0  0  0            999 V2000
   -1.8436    1.5974    0.0000 C   0  0
   -1.8448    0.7694    0.0000 C   0  0
   -1.1288    0.3583    0.0000 N   0  0
   -0.4113    0.7698    0.0000 C   0  0
   -0.4141    1.6010    0.0000 N   0  0
   -1.1306    2.0126    0.0000 C   0  0
   -2.5607    0.3592    0.0000 N   0  0
   -3.2718    0.7705    0.0000 C   0  0
   -3.3541    1.5946    0.0000 C   0  0
   -4.1617    1.7661    0.0000 C   0  0
   -4.5772    1.0549    0.0000 N   0  0
   -4.0237    0.4399    0.0000 N   0  0
   -4.4993    2.5210    0.0000 C   0  0
    0.3050    0.3603    0.0000 N   0  0
    1.0200    0.7721    0.0000 C   0  0
    1.7329    0.3621    0.0000 C   0  0
    2.4473    0.7732    0.0000 C   0  0
    2.4465    1.5998    0.0000 C   0  0
    1.7252    2.0134    0.0000 C   0  0
    1.0137    1.5957    0.0000 C   0  0
    3.1592    0.3633    0.0000 C   0  0
    3.2474   -0.4561    0.0000 N   0  0
    3.9107    0.6998    0.0000 S   0  0
    4.4654    0.0859    0.0000 C   0  0
    4.0559   -0.6249    0.0000 C   0  0
    4.4666   -1.3368    0.0000 C   0  0
    5.2908   -1.3351    0.0000 C   0  0
    5.7024   -0.6156    0.0000 C   0  0
    5.2853    0.0893    0.0000 C   0  0
  4 14  1  0
  2  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  2  3  1  0
 17 21  1  0
 21 22  2  0
  5  6  2  0
  9 10  2  0
 22 25  1  0
 24 23  1  0
 23 21  1  0
 10 11  1  0
 11 12  1  0
 24 25  2  0
 12  8  2  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 10 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 29 24  1  0
M  END

><pIC50 value against TTDS00008>
5.1249387366083

><pIC50 value against TTDC00139>
5.69897000433602

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.6707  -17.0053    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6695  -17.8332    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3834  -18.2486    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3815  -16.5945    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1005  -17.0012    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1016  -17.8291    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8185  -18.2426    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5302  -17.8248    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5252  -16.9939    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8124  -16.5887    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9549  -16.5954    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9535  -18.2472    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2386  -17.8312    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2399  -17.0065    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8077  -15.7633    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5162  -15.3443    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2295  -15.7589    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2151  -14.1081    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5055  -14.5241    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9379  -14.5143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9383  -15.3389    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6522  -15.7515    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3661  -15.3359    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3617  -14.5080    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6474  -14.1038    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6433  -13.2784    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3568  -12.8600    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9259  -12.8669    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3527  -12.0346    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0662  -11.6207    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 10 15  1  0     0  0
  1  2  2  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
M  END

><pIC50 value against TTDS00008>
8.89

><pIC50 value against TTDC00139>
7.33724216831843

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   17.6363   -6.1538    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3556   -5.7403    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3524   -4.9093    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6343   -4.5005    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9233   -5.7409    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9257   -4.9109    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2093   -4.4956    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4900   -4.9092    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4915   -5.7423    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2086   -6.1538    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6311   -3.6755    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3440   -3.2603    0.0000 N   0  0  0  0  0  0           0  0  0
   16.9151   -3.2657    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7779   -6.1564    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7798   -6.9814    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7828   -8.6301    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4987   -8.2115    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4937   -7.3888    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0668   -8.2184    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0631   -7.3972    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3512   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6425   -7.4061    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6502   -8.2305    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3627   -8.6323    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9399   -8.6499    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2276   -8.2443    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 11 13  2  0     0  0
  2  3  1  0     0  0
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 15 20  2  0     0  0
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 17 18  2  0     0  0
 18 15  1  0     0  0
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  4  6  1  0     0  0
 19 20  1  0     0  0
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 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
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 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
M  END

><pIC50 value against TTDS00008>
8.92081875395237

><pIC50 value against TTDC00139>
6.88605664769316

$$$$

  CDK    9/16/09,10:6

 35 39  0  0  0  0  0  0  0  0999 V2000
   -4.2154   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065   -0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -0.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399    2.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6448    3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    2.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2155   -4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -5.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   -4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090   -6.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
 17 13  1  0  0  0  0 
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  9 10  1  0  0  0  0 
 19 21  1  1  0  0  0 
 10 14  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 13 11  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 10  2  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  6  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 34  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
  3 29  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 35  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.36451625318509

><pIC50 value against TTDC00139>
7.10237290870956

$$$$

  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
    0.4677   -1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -1.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2468   -2.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -3.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
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 10  4  2  0  0  0  0
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 14 21  2  0  0  0  0
 13 14  1  0  0  0  0
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  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
  5  6  2  0  0  0  0
 12 13  1  0  0  0  0
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  1  2  2  0  0  0  0
 13 18  2  0  0  0  0
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 20 24  1  0  0  0  0
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 25 24  1  0  0  0  0
 19 22  1  0  0  0  0
 23 22  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
10.5228787452803

><pIC50 value against TTDC00139>
7.74472749489669

$$$$

  CDK    6/4/10,11:41

 30 34  0  0  0  0  0  0  0  0999 V2000
   -4.6559   -1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571   -1.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -2.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440   -0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286   -1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -1.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7974   -1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  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 
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 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
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 19 20  1  0  0  0  0 
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 10  5  1  0  0  0  0 
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 23 26  1  0  0  0  0 
 25 24  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 
 25 26  2  0  0  0  0 
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 27 28  2  0  0  0  0 
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 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 
M  END

><pIC50 value against TTDS00008>
5.20065945054642

><pIC50 value against TTDC00139>
6.86966623150499

$$$$

  CDK    9/16/09,10:6

 41 45  0  0  0  0  0  0  0  0999 V2000
    0.9944   -4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9445   -4.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5943   -4.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   -4.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104   -5.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361   -5.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -4.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123   -4.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -6.2638    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 
 18 23  1  0  0  0  0 
 19 20  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 
 10 11  1  0  0  0  0 
 11 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  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 
 28 24  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 29  1  0  0  0  0 
  2 14  1  0  0  0  0 
 21 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 32  1  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 
 32 34  2  0  0  0  0 
  7  8  2  0  0  0  0 
 33 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  2  0  0  0  0 
  5  4  2  0  0  0  0 
 36 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  2  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
  4  1  1  0  0  0  0 
 37 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDC00139>
8.15490195998574

$$$$

  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 
 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>
5.60205999132796

><pIC50 value against TTDC00139>
7.19382002601611

$$$$

  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 TTDC00139>
8.04575749056067

$$$$

  SciTegic01161211233D

 31 35  0  0  0  0            999 V2000
   23.6693  -12.7955    0.0000 C   0  0
   23.6681  -13.6245    0.0000 C   0  0
   24.3843  -14.0381    0.0000 C   0  0
   25.1022  -13.6240    0.0000 C   0  0
   25.0993  -12.7919    0.0000 C   0  0
   24.3825  -12.3819    0.0000 C   0  0
   25.8136  -12.3759    0.0000 C   0  0
   26.5738  -12.7086    0.0000 N   0  0
   25.9008  -11.5528    0.0000 S   0  0
   26.7086  -11.3779    0.0000 C   0  0
   27.1221  -12.0909    0.0000 C   0  0
   27.9419  -12.0893    0.0000 C   0  0
   28.3543  -11.3762    0.0000 C   0  0
   27.9407  -10.6632    0.0000 C   0  0
   27.1147  -10.6632    0.0000 C   0  0
   22.9520  -14.0372    0.0000 N   0  0
   22.2365  -13.6233    0.0000 C   0  0
   22.2375  -12.7969    0.0000 N   0  0
   21.5228  -12.3831    0.0000 C   0  0
   20.8057  -12.7959    0.0000 N   0  0
   21.5239  -14.0379    0.0000 C   0  0
   20.8082  -13.6275    0.0000 C   0  0
   20.0971  -14.0420    0.0000 C   0  0
   20.1004  -14.8667    0.0000 C   0  0
   20.8208  -15.2752    0.0000 C   0  0
   21.5289  -14.8584    0.0000 C   0  0
   19.3879  -15.2842    0.0000 O   0  0
   20.8275  -16.1018    0.0000 O   0  0
   18.6694  -14.8756    0.0000 C   0  0
   21.5466  -16.5093    0.0000 C   0  0
   24.3801  -11.5553    0.0000 O   0  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
  9  7  1  0
 10 11  2  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
  1  2  2  0
 24 27  1  0
  5  7  1  0
 25 28  1  0
 10 15  1  0
 27 29  1  0
 11 12  1  0
 28 30  1  0
 12 13  2  0
  6 31  1  0
M  END

><pIC50 value against TTDS00008>
5.16115090926275

><pIC50 value against TTDC00139>
5.3767507096021

$$$$

  SciTegic06011109532D

 22 25  0  0  0  0            999 V2000
    3.9471   -0.7632    0.0000 C   0  0
    3.9582   -1.5905    0.0000 C   0  0
    4.6790   -1.9928    0.0000 C   0  0
    4.6527   -0.3400    0.0000 C   0  0
    5.3741   -0.7385    0.0000 C   0  0
    5.3867   -1.5694    0.0000 C   0  0
    6.1808   -1.8143    0.0000 N   0  0
    6.6592   -1.1346    0.0000 N   0  0
    6.1605   -0.4698    0.0000 C   0  0
    3.2265   -0.3615    0.0000 C   0  0
    3.1319    0.4619    0.0000 C   0  0
    2.3228    0.6215    0.0000 C   0  0
    1.9207   -0.0994    0.0000 N   0  0
    2.4819   -0.7040    0.0000 O   0  0
    1.8936    1.3260    0.0000 C   0  0
    2.2891    2.0500    0.0000 C   0  0
    3.1154    2.0648    0.0000 C   0  0
    3.5109    2.7880    0.0000 C   0  0
    3.0816    3.4935    0.0000 C   0  0
    2.2532    3.4669    0.0000 C   0  0
    1.8609    2.7476    0.0000 C   0  0
    6.4036    0.3186    0.0000 N   0  0
 10 11  2  0
  5  6  1  0
  2  3  1  0
  3  6  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1  2  2  0
 12 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
 21 16  1  0
  1 10  1  0
  9 22  1  0
M  END

><pIC50 value against TTDS00008>
5.48267211770563

><pIC50 value against TTDC00139>
7.58502665202918

$$$$

  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
    7.9284  -26.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143  -26.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9298  -24.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9296  -24.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   12.1809  -21.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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 TTDC00139>
6.58502665202918

$$$$

  Mrv0541 04051115152D          

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    3.3022    2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDC00139>
7.11350927482752

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
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    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
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    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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 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.35654732351381

><pIC50 value against TTDC00139>
7.56863623584101

$$$$

  CDK    9/16/09,9:50

 38 42  0  0  0  0  0  0  0  0999 V2000
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   -1.1098  -22.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 18  1  0  0  0  0 
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 27 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
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 30 31  1  0  0  0  0 
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 35 37  1  0  0  0  0 
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 35 38  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00139>
7.34678748622466

$$$$

  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 TTDC00139>
6.79048498545737

$$$$

  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 TTDC00139>
6.11975822410452

$$$$

          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 TTDC00139>
6.63264407897398

$$$$

  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
   -0.8250    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
 13  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 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 TTDC00139>
5.60205999132796

$$$$

          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 TTDC00139>
6.73282827159699

$$$$

  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 TTDC00139>
6.3429441471429

$$$$

  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 TTDC00139>
6.88605664769316

$$$$

  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 TTDC00139>
7.20065945054642

$$$$

  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
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    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 
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 11 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
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 10 13  1  0  0  0  0 
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  3  6  2  0  0  0  0 
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 13 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  6  7  1  0  0  0  0 
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  1  2  2  0  0  0  0 
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 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 TTDC00139>
7.04575749056067

$$$$

          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 TTDC00139>
7.20760831050175

$$$$

          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 TTDC00139>
6.4089353929735

$$$$

  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 TTDC00139>
6.1249387366083

$$$$

  Mrv0541 04051115152D          

 31 35  0  0  0  0            999 V2000
    0.1139    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139    1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    1.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    2.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    2.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    1.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -2.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718   -1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862   -0.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862   -2.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    0.6144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710   -0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0  0  0  0
 20 23  1  0  0  0  0
 19 22  1  0  0  0  0
 25 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 18 19  1  0  0  0  0
 14 21  2  0  0  0  0
 13 18  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
 16 15  2  0  0  0  0
 12 11  1  0  0  0  0
 12 17  2  0  0  0  0
 16 17  1  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  1  6  1  0  0  0  0
  7  3  2  0  0  0  0
  7  8  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  2  0  0  0  0
  4  5  1  0  0  0  0
 10  4  2  0  0  0  0
  9 10  1  0  0  0  0
 10 26  1  0  0  0  0
 26 29  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
9.22184874961636

><pIC50 value against TTDC00139>
6.92811799269387

$$$$

  SciTegic07111214002D

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

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00139>
7.88605664769316

$$$$

  SciTegic06011109532D

 17 19  0  0  0  0            999 V2000
   11.5568   -9.5021    0.0000 C   0  0
   11.5556  -10.3285    0.0000 C   0  0
   12.2697  -10.7410    0.0000 C   0  0
   12.2679   -9.0898    0.0000 C   0  0
   12.9824   -9.4984    0.0000 C   0  0
   12.9873  -10.3286    0.0000 C   0  0
   13.7784  -10.5805    0.0000 N   0  0
   14.2624   -9.9060    0.0000 N   0  0
   13.7705   -9.2374    0.0000 C   0  0
   14.1762   -8.5199    0.0000 N   0  0
   10.8436  -10.7403    0.0000 C   0  0
   10.1298  -10.3260    0.0000 C   0  0
    9.4163  -10.7368    0.0000 C   0  0
    9.4152  -11.5618    0.0000 N   0  0
   10.1336  -11.9742    0.0000 C   0  0
   10.8443  -11.5611    0.0000 N   0  0
   10.1358  -12.7983    0.0000 N   0  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  9 10  1  0
  5  6  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
  2 11  1  0
  6  7  1  0
 15 17  1  0
M  END

><pIC50 value against TTDS00008>
6.07572071393812

><pIC50 value against TTDC00139>
5.5

$$$$

          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 TTDC00139>
8

$$$$

          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 TTDC00139>
6.16749108729376

$$$$

  SciTegic06011109532D

 22 25  0  0  0  0            999 V2000
   15.8444  -12.4583    0.0000 C   0  0
   15.8432  -13.2857    0.0000 C   0  0
   16.5581  -13.6985    0.0000 C   0  0
   16.5563  -12.0455    0.0000 C   0  0
   17.2716  -12.4547    0.0000 C   0  0
   17.2719  -13.2857    0.0000 C   0  0
   18.0624  -13.5423    0.0000 N   0  0
   18.5507  -12.8698    0.0000 N   0  0
   18.0619  -12.1977    0.0000 C   0  0
   15.1298  -12.0460    0.0000 C   0  0
   15.0433  -11.2263    0.0000 C   0  0
   14.2364  -11.0546    0.0000 N   0  0
   13.8240  -11.7696    0.0000 N   0  0
   14.3762  -12.3824    0.0000 N   0  0
   13.8212  -10.3417    0.0000 C   0  0
   14.2309   -9.6257    0.0000 C   0  0
   15.0566   -9.6273    0.0000 C   0  0
   15.4663   -8.9121    0.0000 C   0  0
   15.0510   -8.1983    0.0000 C   0  0
   14.2217   -8.2041    0.0000 C   0  0
   13.8158   -8.9198    0.0000 C   0  0
   18.3166  -11.4130    0.0000 N   0  0
 10 11  2  0
  5  6  1  0
  2  3  1  0
  3  6  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  1  2  2  0
 12 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
 21 16  1  0
  1 10  1  0
  9 22  1  0
M  END

><pIC50 value against TTDS00008>
5.40033522121158

><pIC50 value against TTDC00139>
6.59859945921846

$$$$
