
  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 TTDC00139>
7.63827216398241

><pIC50 value against TTDC00161>
8.30102999566398

$$$$

  CDK    6/4/10,11:41

 39 44  0  0  0  0  0  0  0  0999 V2000
    4.1944   -8.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -9.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081  -10.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063   -8.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216   -8.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6224   -9.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377  -10.2091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527   -9.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480   -8.9644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -8.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784  -10.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -9.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -8.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -7.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277   -7.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1701   -6.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 TTDC00139>
7.22184874961636

><pIC50 value against TTDC00161>
7.26760624017703

$$$$

  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 TTDC00139>
5.13076828026902

><pIC50 value against TTDC00161>
5.08092190762393

$$$$

  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 TTDC00139>
7.31875876262441

><pIC50 value against TTDC00161>
6.4089353929735

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   11.4282  -15.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4270  -16.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1438  -16.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1420  -15.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8591  -15.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8599  -16.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5770  -16.7299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2897  -16.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2850  -15.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5714  -15.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7104  -16.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944  -16.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7118  -15.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5670  -14.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2770  -13.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9909  -14.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7046  -13.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7007  -12.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9772  -12.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2665  -13.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4127  -12.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1704  -12.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4933  -11.7614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3006  -11.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7201  -12.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5460  -12.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9536  -11.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5333  -10.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7087  -10.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0008  -15.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8631  -15.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594  -14.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502  -13.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4367  -14.2701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371  -15.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508  -15.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250  -13.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9699  -11.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
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  1 13  1  0  0  0  0 
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 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
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 15 16  2  0  0  0  0 
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 17 18  2  0  0  0  0 
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  4  1  1  0  0  0  0 
 30 31  1  0  0  0  0 
 18 19  1  0  0  0  0 
 31 32  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  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 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
 24 23  1  0  0  0  0 
 19 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00139>
6.19382002601611

><pIC50 value against TTDC00161>
5.27572413039921

$$$$

  CDK    6/4/10,11:41

 39 44  0  0  0  0  0  0  0  0999 V2000
   -1.1219   -1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -1.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -2.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -1.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -2.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -0.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    0.1961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588    1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158    1.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    2.6813    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    2.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650    2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904    2.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3977    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    3.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537    3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843   -0.6430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880    0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966    0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    0.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1167   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959   -1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245    0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0  0  0  0 
 23 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  5  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 30  1  0  0  0  0 
  4  1  1  0  0  0  0 
 30 31  1  0  0  0  0 
 18 19  1  0  0  0  0 
 31 32  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  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 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
M  END

><pIC50 value against TTDC00139>
6.29242982390206

><pIC50 value against TTDC00161>
6.17392519729917

$$$$

          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 TTDC00139>
6.4145392704915

><pIC50 value against TTDC00161>
5.08092190762393

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00139>
7

><pIC50 value against TTDC00161>
9

$$$$

  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
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   -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
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   -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 TTDC00139>
6.52287874528034

><pIC50 value against TTDC00161>
6.95860731484177

$$$$

  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 TTDC00139>
7.38721614328026

><pIC50 value against TTDC00161>
6.62893213772826

$$$$

  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 TTDC00139>
6.84466396253494

><pIC50 value against TTDC00161>
7.35654732351381

$$$$

  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 TTDC00139>
6.87289520163519

><pIC50 value against TTDC00161>
7.79588001734407

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00139>
7.25963731050576

><pIC50 value against TTDC00161>
6.6675615400844

$$$$

  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
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   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
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    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 
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 20 21  2  0  0  0  0 
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 10  5  1  0  0  0  0 
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 11 12  1  0  0  0  0 
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  1  2  2  0  0  0  0 
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 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
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 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 TTDC00139>
7.04575749056067

><pIC50 value against TTDC00161>
6.48148606012211

$$$$

  CDK    6/4/10,11:41

 43 48  0  0  0  0  0  0  0  0999 V2000
    8.7527  -18.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7516  -19.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4664  -20.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4646  -18.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1800  -18.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1807  -19.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960  -20.1633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6111  -19.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6063  -18.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904  -18.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0368  -20.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3226  -19.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8860  -17.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5983  -17.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3103  -17.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0221  -17.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0182  -16.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2965  -16.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5877  -16.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7284  -16.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4843  -16.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8093  -15.2037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6150  -15.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0316  -15.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8562  -15.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2651  -15.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8434  -14.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0203  -14.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6078  -20.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4705  -19.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0366  -21.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0900  -15.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5080  -15.7225    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4970  -14.2936    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9125  -15.0083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382  -18.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380  -17.6918    0.0000 C   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 
 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 
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 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 
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 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 26 38  1  0  0  0  0 
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 38 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 38 40  1  0  0  0  0 
 19 14  1  0  0  0  0 
 38 41  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 42  1  0  0  0  0 
  4  1  1  0  0  0  0 
 42 43  1  0  0  0  0 
M  END

><pIC50 value against TTDC00139>
6.92081875395237

><pIC50 value against TTDC00161>
5.48148606012211

$$$$

  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
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    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
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  6  1  1  0
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 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 TTDC00139>
7.32790214206428

><pIC50 value against TTDC00161>
8.69897000433602

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   -0.7848  -24.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859  -25.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711  -25.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729  -23.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425  -24.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432  -25.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585  -25.4341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736  -25.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688  -24.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529  -23.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007  -25.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149  -25.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993  -23.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995  -22.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485  -22.9572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608  -22.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4828  -19.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297  -25.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438  -25.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586  -25.4370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670  -25.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7796  -25.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845  -26.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706  -26.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517  -26.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074  -26.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312  -21.3164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  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 
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 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 TTDC00139>
7.55284196865778

><pIC50 value against TTDC00161>
7.53760200210104

$$$$

  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
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    1.1585  -17.5466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -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 
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 32 33  1  0  0  0  0 
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 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 21 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00139>
6.56863623584101

><pIC50 value against TTDC00161>
6.63827216398241

$$$$

  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
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   27.6041   -3.4077    0.0000 C   0  0
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   22.6151   -6.7819    0.0000 N   0  0
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   20.4921   -8.0198    0.0000 C   0  0
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   19.0584   -8.0362    0.0000 Cl  0  0
   22.6165   -5.1270    0.0000 F   0  0
 10 15  1  0
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 18 19  1  0
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 10 11  2  0
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 23 24  1  0
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 24 25  2  0
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 25 26  1  0
 26 21  2  0
  1  2  2  0
 24 27  1  0
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  1 28  1  0
M  END

><pIC50 value against TTDC00139>
6.29242982390206

><pIC50 value against TTDC00161>
6

$$$$

  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
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   20.4260   -1.2551    0.0000 C   0  0
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   24.6964   -0.4101    0.0000 C   0  0
   23.9771   -0.0053    0.0000 C   0  0
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   20.4172    1.2189    0.0000 N   0  0
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   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
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 11 13  1  0
 11 24  1  0
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 24 25  1  0
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 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
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 30 31  1  0
M  END

><pIC50 value against TTDC00139>
6.88605664769316

><pIC50 value against TTDC00161>
6.60554831917378

$$$$

          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
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   -1.8654    1.3435    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.2742    3.4103    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9871    3.8254    0.0000 N   0  0  0  0  0  0           0  0  0
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   -4.0057    0.0942    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7145   -0.3203    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7066   -1.1447    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9942   -1.5465    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4320    0.0868    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4171   -1.5641    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.1294   -1.1586    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1399   -0.3311    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7031    3.4157    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1128    2.7022    0.0000 C   0  0  0  0  0  0           0  0  0
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 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
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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
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 23 24  2  0     0  0
 24 19  1  0     0  0
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 22 25  1  0     0  0
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 23 26  1  0     0  0
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 26 27  1  0     0  0
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 12 29  1  0     0  0
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  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 TTDC00139>
6.44369749923271

><pIC50 value against TTDC00161>
5.13076828026902

$$$$

  SciTegic01161211233D

 25 29  0  0  0  0            999 V2000
   -1.6138   -6.0946    0.0000 N   0  0
   -0.9022   -5.6823    0.0000 C   0  0
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    2.5515   -6.3652    0.0000 C   0  0
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    2.5527   -7.7937    0.0000 C   0  0
    3.3779   -7.7920    0.0000 C   0  0
    3.7860   -7.0716    0.0000 C   0  0
    3.3724   -6.3617    0.0000 C   0  0
   -2.3309   -5.6846    0.0000 C   0  0
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   -3.0392   -4.4402    0.0000 C   0  0
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   -3.7527   -5.6796    0.0000 C   0  0
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   -4.0375   -6.9759    0.0000 C   0  0
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 11 12  2  0
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 12 13  1  0
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 13 14  2  0
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 14 15  1  0
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 15 16  2  0
 16 11  1  0
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 19 22  1  0
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  5  6  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
M  END

><pIC50 value against TTDC00139>
5.19382002601611

><pIC50 value against TTDC00161>
5.92081875395237

$$$$

  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
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   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
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M  END

><pIC50 value against TTDC00139>
6.35654732351381

><pIC50 value against TTDC00161>
7.42021640338319

$$$$

  Mrv0541 04051115152D          

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M  END

><pIC50 value against TTDC00139>
7.2518119729938

><pIC50 value against TTDC00161>
7.56863623584101

$$$$

  CDK    6/4/10,11:41

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M  END

><pIC50 value against TTDC00139>
7.20760831050175

><pIC50 value against TTDC00161>
6.29242982390206

$$$$

  CDK    6/4/10,11:41

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 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
 24 23  1  0  0  0  0 
 20 40  1  0  0  0  0 
 23 21  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END

><pIC50 value against TTDC00139>
5.72124639904717

><pIC50 value against TTDC00161>
5.21467016498923

$$$$

  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 TTDC00139>
5.43179827593301

><pIC50 value against TTDC00161>
6.07572071393812

$$$$

  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 TTDC00139>
7.10790539730952

><pIC50 value against TTDC00161>
7.43179827593301

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   20.4319  -24.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4307  -25.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1456  -25.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1438  -24.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8591  -24.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8599  -25.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5752  -25.8550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2902  -25.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2855  -24.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5696  -24.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7160  -25.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0018  -25.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7173  -24.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7171  -23.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5652  -23.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2775  -22.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9895  -23.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7013  -22.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6974  -22.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9757  -21.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2669  -22.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4076  -21.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1635  -22.0469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4884  -20.8954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.2942  -20.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7108  -21.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5353  -21.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9442  -20.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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 
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 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00139>
7.22914798835786

><pIC50 value against TTDC00161>
6.92081875395237

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   -0.8321  -14.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333  -15.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165  -16.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183  -14.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989  -14.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997  -15.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167  -16.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294  -15.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247  -14.9867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112  -14.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499  -16.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659  -15.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485  -14.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068  -13.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168  -13.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307  -13.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443  -13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405  -12.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169  -12.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062  -12.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524  -12.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101  -12.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330  -11.2672    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404  -11.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598  -11.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857  -11.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6933  -11.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731  -10.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484  -10.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595  -14.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729  -14.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839  -15.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972  -14.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008  -13.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1100  -13.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235  -13.7758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8231  -14.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094  -15.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5390  -13.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901  -12.1097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
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 15 16  2  0  0  0  0 
  5  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 30  1  0  0  0  0 
  4  1  1  0  0  0  0 
 30 31  1  0  0  0  0 
 18 19  1  0  0  0  0 
 31 32  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  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 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
 24 23  1  0  0  0  0 
 20 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00139>
6.38721614328026

><pIC50 value against TTDC00161>
6.44369749923271

$$$$

  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
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   -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 TTDC00139>
7.18045606445813

><pIC50 value against TTDC00161>
6.20065945054642

$$$$

  CDK    6/4/10,11:41

 44 49  0  0  0  0  0  0  0  0999 V2000
   18.5361  -16.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5349  -17.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2497  -17.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2479  -16.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9633  -16.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9641  -17.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6794  -17.7550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3944  -17.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3896  -16.5102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6737  -16.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8201  -17.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1060  -17.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8215  -16.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8213  -15.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6694  -15.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3816  -14.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0937  -15.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8055  -14.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8015  -14.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0799  -13.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3710  -14.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5118  -13.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2677  -13.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5926  -12.7954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.3984  -12.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.6395  -13.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0484  -12.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6267  -11.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8036  -11.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3912  -17.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6770  -17.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9622  -17.7578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2539  -17.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5412  -17.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5363  -18.5747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2503  -18.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9692  -18.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8199  -18.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6520  -13.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6429  -12.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9239  -12.4077    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3528  -12.3919    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6375  -11.9833    0.0000 F   0  0  0  0  0  0  0  0  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 
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 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 
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 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 
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 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 
 19 20  1  0  0  0  0 
 41 42  1  0  0  0  0 
  9 10  2  0  0  0  0 
 41 43  1  0  0  0  0 
 20 21  2  0  0  0  0 
 41 44  1  0  0  0  0 
M  END

><pIC50 value against TTDC00139>
6.2839966563652

><pIC50 value against TTDC00161>
6.22914798835786

$$$$

  SciTegic01161211233D

 26 30  0  0  0  0            999 V2000
   21.4339    0.2757    0.0000 C   0  0
   21.4327   -0.5536    0.0000 C   0  0
   22.1494   -0.9675    0.0000 C   0  0
   22.8675   -0.5532    0.0000 C   0  0
   22.8646    0.2794    0.0000 C   0  0
   22.1476    0.6895    0.0000 C   0  0
   23.5793    0.6956    0.0000 C   0  0
   24.3399    0.3627    0.0000 N   0  0
   23.6664    1.5190    0.0000 S   0  0
   24.4747    1.6941    0.0000 C   0  0
   24.8885    0.9807    0.0000 C   0  0
   25.7086    0.9823    0.0000 C   0  0
   26.1212    1.6957    0.0000 C   0  0
   25.7074    2.4091    0.0000 C   0  0
   24.8811    2.4091    0.0000 C   0  0
   20.7163   -0.9666    0.0000 N   0  0
   20.0003   -0.5525    0.0000 C   0  0
   20.0014    0.2744    0.0000 N   0  0
   19.2864    0.6884    0.0000 C   0  0
   18.5689    0.2754    0.0000 N   0  0
   19.2865   -0.9661    0.0000 C   0  0
   18.5715   -0.5568    0.0000 C   0  0
   17.9610   -1.1103    0.0000 C   0  0
   18.2989   -1.8619    0.0000 C   0  0
   19.1180   -1.7727    0.0000 S   0  0
   20.7176    0.6891    0.0000 F   0  0
  1  2  2  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
 21 22  2  0
  9  7  1  0
 10 11  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  6  1  1  0
  1 26  1  0
M  END

><pIC50 value against TTDC00139>
6.53760200210104

><pIC50 value against TTDC00161>
5.38721614328026

$$$$

  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
   -1.6757   -2.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757   -1.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -0.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1822    2.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6111    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3256    1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    0.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    2.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3902   -1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902   -0.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5336   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2481    1.0671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  2  0  0  0  0
 31 32  1  0  0  0  0
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 14 15  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 26 27  1  0  0  0  0
 26 35  2  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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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
 12 11  1  0  0  0  0
  1  2  2  0  0  0  0
 13 18  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
 20 24  1  0  0  0  0
 19 20  2  0  0  0  0
 18 19  1  0  0  0  0
 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 TTDC00139>
7.74472749489669

><pIC50 value against TTDC00161>
6.23657200643706

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   12.9691  -22.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9679  -23.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6846  -24.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6828  -22.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3999  -22.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4007  -23.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1179  -24.1184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8306  -23.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8259  -22.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1123  -22.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2512  -24.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5352  -23.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2526  -22.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1079  -21.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8179  -21.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5317  -21.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2454  -21.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2415  -20.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5180  -19.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8074  -20.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9536  -19.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7112  -20.3019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0342  -19.1499    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8414  -18.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2609  -19.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0869  -19.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4945  -18.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0743  -18.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2495  -18.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5416  -22.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8283  -22.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1173  -22.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4039  -22.4770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4002  -21.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6910  -21.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776  -21.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9779  -22.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917  -22.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659  -21.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5107  -19.1576    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  5  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 30  1  0  0  0  0 
  4  1  1  0  0  0  0 
 30 31  1  0  0  0  0 
 18 19  1  0  0  0  0 
 31 32  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  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 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
 24 23  1  0  0  0  0 
 19 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00139>
6.17392519729917

><pIC50 value against TTDC00161>
5.50863830616573

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   12.1801   -0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1789   -1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8957   -1.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8939   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6110   -0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6118   -1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290   -1.9653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0417   -1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0370   -0.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3234   -0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4622   -1.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7463   -1.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4636   -0.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3190    0.5161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    0.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7429    0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4565    0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4526    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7291    2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0184    1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1647    2.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9224    1.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2453    3.0033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0527    3.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4720    2.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2980    2.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7056    3.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2854    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4606    3.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7526   -0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0393   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3283   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6150   -0.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113    0.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9020    0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1886    0.4946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1889   -0.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027   -0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5280    3.1941    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 23 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  5  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 30  1  0  0  0  0 
  4  1  1  0  0  0  0 
 30 31  1  0  0  0  0 
 18 19  1  0  0  0  0 
 31 32  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  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 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
 24 23  1  0  0  0  0 
 27 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00139>
6.30102999566398

><pIC50 value against TTDC00161>
5.39794000867204

$$$$

  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 TTDC00139>
7.19382002601611

><pIC50 value against TTDC00161>
6.38721614328026

$$$$

  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
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 34 35  1  0
M  END

><pIC50 value against TTDC00139>
8.04575749056067

><pIC50 value against TTDC00161>
9

$$$$

  SciTegic01161211252D

 38 42  0  0  0  0            999 V2000
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 36 38  1  0
M  END

><pIC50 value against TTDC00139>
9.42021640338319

><pIC50 value against TTDC00161>
7.22914798835786

$$$$

  CDK    6/4/10,11:41

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M  END

><pIC50 value against TTDC00139>
5.31875876262441

><pIC50 value against TTDC00161>
6.29242982390206

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
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M  END

><pIC50 value against TTDC00139>
6.58502665202918

><pIC50 value against TTDC00161>
7.16749108729376

$$$$

  Mrv0541 04051115152D          

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 32 31  2  0  0  0  0
  7 32  1  0  0  0  0
 32 11  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  2  0  0  0  0
 36  1  1  0  0  0  0
 36  2  1  0  0  0  0
M  END

><pIC50 value against TTDC00139>
7.11350927482752

><pIC50 value against TTDC00161>
8.69897000433602

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
    4.5569  -10.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557  -11.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705  -11.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2687  -10.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841  -10.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849  -11.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7002  -11.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152  -11.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104  -10.6853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6945  -10.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409  -11.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268  -11.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902   -9.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024   -9.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145   -9.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8263   -9.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8223   -8.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2885   -8.1219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6134   -6.9704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6978  -11.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830  -11.9329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4380  -11.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429  -12.7497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711  -13.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900  -12.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593  -13.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935   -6.9739    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424  -10.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -9.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
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 11 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
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 28 23  1  0  0  0  0 
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 10 13  1  0  0  0  0 
 29 30  1  0  0  0  0 
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 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 13 14  1  0  0  0  0 
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 14 15  2  0  0  0  0 
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 15 16  1  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  8  9  1  0  0  0  0 
 34 37  1  0  0  0  0 
 16 17  2  0  0  0  0 
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 18 38  1  0  0  0  0 
 17 18  1  0  0  0  0 
  1 39  1  0  0  0  0 
  9 10  2  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00139>
7.56863623584101

><pIC50 value against TTDC00161>
8.04575749056067

$$$$

  CDK    9/16/09,9:50

 38 42  0  0  0  0  0  0  0  0999 V2000
   -1.8270  -22.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098  -22.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127  -21.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288  -21.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425  -22.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402  -21.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536  -21.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696  -21.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679  -22.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541  -22.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849  -21.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000  -21.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821  -22.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983  -22.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323  -20.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190  -19.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7514  -20.2505    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 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
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 20 21  2  0  0  0  0 
  4  6  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  1  2  2  0  0  0  0 
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 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 20  1  0  0  0  0 
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 22 25  1  0  0  0  0 
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 27 28  2  0  0  0  0 
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 27 29  1  0  0  0  0 
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 29 30  2  0  0  0  0 
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 30 31  1  0  0  0  0 
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 33 35  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  1  0  0  0  0 
 17 21  1  0  0  0  0 
 35 37  1  0  0  0  0 
  3  4  2  0  0  0  0 
 35 38  1  0  0  0  0 
M  END

><pIC50 value against TTDC00139>
7.34678748622466

><pIC50 value against TTDC00161>
6.91721462968355

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   -1.0264   -8.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -8.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -9.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -7.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -8.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -8.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -9.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   -8.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -7.9939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -7.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436   -9.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -8.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -7.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -6.7627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -6.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -6.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -6.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -5.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195   -5.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9538   -5.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4924   -4.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726   -3.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4526   -8.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -7.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756   -8.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5883   -7.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5920   -6.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006   -6.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0203   -6.7841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0207   -7.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -8.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7284   -6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -5.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
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 15 16  2  0  0  0  0 
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 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 30  1  0  0  0  0 
  4  1  1  0  0  0  0 
 30 31  1  0  0  0  0 
 18 19  1  0  0  0  0 
 31 32  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10  5  1  0  0  0  0 
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 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 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
 24 23  1  0  0  0  0 
 20 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00139>
6.09691001300806

><pIC50 value against TTDC00161>
6.05551732784983

$$$$

  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 TTDC00139>
6.79048498545737

><pIC50 value against TTDC00161>
7.14266750356873

$$$$

  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 TTDC00139>
6.11975822410452

><pIC50 value against TTDC00161>
7.08618614761628

$$$$

          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 TTDC00139>
6.63264407897398

><pIC50 value against TTDC00161>
5.08092190762393

$$$$

  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 TTDC00139>
5.60205999132796

><pIC50 value against TTDC00161>
6.58502665202918

$$$$

  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 TTDC00139>
6.3429441471429

><pIC50 value against TTDC00161>
7.06550154875643

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    0.0318  -13.7437    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7511  -13.3303    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7480  -12.4992    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0298  -12.0905    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6812  -13.3308    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6787  -12.5009    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3951  -12.0855    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1145  -12.4991    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1129  -13.3322    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3959  -13.7437    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0267  -11.2655    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7396  -10.8502    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6894  -10.8556    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8264  -13.7464    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8247  -14.5714    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8217  -16.2200    0.0000 N   0  0  0  0  0  0           0  0  0
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 19 16  2  0     0  0
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 30 31  2  0     0  0
 14 15  1  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDC00139>
6.73282827159699

><pIC50 value against TTDC00161>
5.74472749489669

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
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   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
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   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 
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  9 10  2  0  0  0  0 
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 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 TTDC00139>
6.88605664769316

><pIC50 value against TTDC00161>
7.05551732784983

$$$$

  CDK    6/4/10,11:41

 39 44  0  0  0  0  0  0  0  0999 V2000
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    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
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    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
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 38 39  1  0  0  0  0 
M  END

><pIC50 value against TTDC00139>
7.20065945054642

><pIC50 value against TTDC00161>
7.35654732351381

$$$$

  CDK    6/4/10,11:41

 41 46  0  0  0  0  0  0  0  0999 V2000
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  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 TTDC00139>
7.04575749056067

><pIC50 value against TTDC00161>
6.21112488422458

$$$$

          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 TTDC00139>
7.20760831050175

><pIC50 value against TTDC00161>
5.95860731484178

$$$$

          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 TTDC00139>
6.4089353929735

><pIC50 value against TTDC00161>
5.27572413039921

$$$$

  SciTegic01161211233D

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

><pIC50 value against TTDC00139>
6.1249387366083

><pIC50 value against TTDC00161>
5.15490195998574

$$$$

          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 TTDC00139>
8

><pIC50 value against TTDC00161>
5.0268721464003

$$$$

          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 TTDC00139>
6.16749108729376

><pIC50 value against TTDC00161>
5.08092190762393

$$$$
