
          05080814032D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    3.1944  -10.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1932  -11.0148    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9081  -11.4277    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6245  -11.0144    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6216  -10.1838    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9063   -9.7747    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3346   -9.7686    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0506  -10.1784    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0556  -11.0052    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7676  -11.4149    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4829  -11.0032    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4818  -10.1773    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7653   -9.7630    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1974  -11.4157    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1974  -12.2407    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9118  -11.0033    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6263  -11.4158    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3408  -11.0033    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9079  -12.2527    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3252  -13.5223    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5802  -12.7378    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5001  -13.5221    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2479  -12.7385    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4448  -12.5664    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8931  -13.1771    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500  -13.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9525  -14.1308    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 11 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  3 19  1  0     0  0
 19 23  1  0     0  0
  4  5  1  0     0  0
  2  3  1  0     0  0
 22 20  1  0     0  0
 20 21  2  0     0  0
 21 19  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 22 23  2  0     0  0
  8 13  1  0     0  0
 23 24  1  0     0  0
  9 10  1  0     0  0
 24 25  2  0     0  0
 10 11  1  0     0  0
 25 26  1  0     0  0
 11 12  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5

><pIC50 value against TTDC00102>
7.14874165128093

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.1655   -4.9044    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1644   -5.7319    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -6.1448    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5957   -5.7314    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5929   -4.9008    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8774   -4.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8790   -6.9699    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2899   -8.2385    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5450   -7.4539    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4648   -8.2383    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2142   -7.4531    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4104   -7.2790    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8565   -7.8891    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1120   -8.6761    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9152   -8.8466    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4495   -6.1438    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.3058   -4.4856    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0219   -4.8954    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0224   -5.7223    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7343   -6.1320    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4498   -5.7203    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4486   -4.8942    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7321   -4.4800    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1642   -6.1328    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8802   -5.7225    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1630   -6.9579    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8768   -7.3715    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5920   -6.9602    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  3  7  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  7 11  1  0     0  0
  2 16  1  0     0  0
  3  4  2  0     0  0
  5 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 10  8  1  0     0  0
  8  9  1  0     0  0
  9  7  2  0     0  0
  4  5  1  0     0  0
  2  3  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 21 24  1  0     0  0
  5  6  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.57316354619649

><pIC50 value against TTDC00102>
7.17392519729917

$$$$

  CDK    9/16/09,9:19

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.2502   -7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514   -8.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   -8.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417   -7.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -7.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -8.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -8.5540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -7.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -7.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888   -6.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -6.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -5.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -4.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -5.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -5.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -9.5382    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -6.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
 12 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4 18  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.74472749489669

><pIC50 value against TTDC00102>
6

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   11.8861  -22.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8849  -23.6648    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5997  -24.0777    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3162  -23.6644    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3133  -22.8338    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5979  -22.4247    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5995  -24.9027    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0168  -26.1723    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2718  -25.3878    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1918  -26.1721    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9396  -25.3885    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1365  -25.2164    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5847  -25.8271    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417  -26.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6442  -26.7808    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1701  -24.0768    0.0000 Cl  0  0  0  0  0  0           0  0  0
   14.0262  -22.4186    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7422  -22.8284    0.0000 C   0  0  3  0  0  0           0  0  0
   14.7427  -23.6506    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4547  -24.0604    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1700  -23.6487    0.0000 N   0  0  3  0  0  0           0  0  0
   16.1689  -22.8227    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4524  -22.4084    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8845  -24.0612    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5989  -23.6487    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3134  -24.0612    0.0000 N   0  0  0  0  0  0           0  0  0
   17.5990  -22.8237    0.0000 O   0  0  0  0  0  0           0  0  0
   18.3134  -24.8862    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  3  7  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  7 11  1  0     0  0
  2 16  1  0     0  0
  3  4  2  0     0  0
  5 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 10  8  1  0     0  0
  8  9  1  0     0  0
  9  7  2  0     0  0
  4  5  1  0     0  0
  2  3  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 21 24  1  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  6  1  1  0     0  0
 25 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.9100948885606

><pIC50 value against TTDC00102>
7.88605664769316

$$$$

  Mrv0541 04051115152D          

 28 31  0  0  0  0            999 V2000
    0.2816    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    5.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    4.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675    3.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    3.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522    0.5040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -0.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    0.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559   -1.9484    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420   -2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426   -2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -3.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426   -3.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420   -3.6263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
 11  6  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 21  1  0  0  0  0
 13 12  1  0  0  0  0
 28 27  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 20 28  2  0  0  0  0
 15 20  1  0  0  0  0
 13 18  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
5.81901441921327

><pIC50 value against TTDC00102>
7.88605664769316

$$$$

          05080814032D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   11.9402   -4.4041    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9391   -5.2315    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6539   -5.6444    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3703   -5.2310    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3675   -4.4005    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6521   -3.9914    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6537   -6.4694    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0646   -7.7380    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3196   -6.9534    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2395   -7.7378    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9889   -6.9526    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1852   -6.7785    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6313   -7.3886    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8868   -8.1755    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6899   -8.3460    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2243   -5.6434    0.0000 Cl  0  0  0  0  0  0           0  0  0
   14.0804   -3.9853    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7964   -4.3951    0.0000 C   0  0  3  0  0  0           0  0  0
   14.7969   -5.2219    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5088   -5.6316    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2242   -5.2199    0.0000 N   0  0  3  0  0  0           0  0  0
   16.2230   -4.3939    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5066   -3.9797    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9386   -5.6324    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6546   -5.2221    0.0000 O   0  0  0  0  0  0           0  0  0
   16.9374   -6.4574    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6512   -6.8710    0.0000 N   0  0  3  0  0  0           0  0  0
   18.3663   -6.4597    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6499   -7.6960    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  3  7  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  7 11  1  0     0  0
  2 16  1  0     0  0
  3  4  2  0     0  0
  5 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 10  8  1  0     0  0
  8  9  1  0     0  0
  9  7  2  0     0  0
  4  5  1  0     0  0
  2  3  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 21 24  1  0     0  0
  5  6  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.94846160948467

><pIC50 value against TTDC00102>
7.24412514432751

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
   -4.3639  -22.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3651  -23.6023    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6503  -24.0152    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9338  -23.6019    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9367  -22.7713    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6521  -22.3622    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2238  -22.3561    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6505  -24.8402    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2396  -26.1088    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9846  -25.3243    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0646  -26.1086    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3153  -25.3234    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1190  -25.1493    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6728  -25.7594    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4174  -26.5464    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6143  -26.7168    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0799  -24.0143    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.5078  -22.7659    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.5073  -23.5881    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7953  -23.9979    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0800  -23.5862    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0811  -22.7602    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7976  -22.3459    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6332  -22.3475    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6329  -21.5225    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3478  -22.7597    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3481  -23.5847    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0627  -23.9969    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  3  8  1  0     0  0
  2 17  1  0     0  0
  8 12  1  0     0  0
 18  7  1  1     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 11  9  1  0     0  0
  9 10  1  0     0  0
 10  8  2  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 22 24  1  0     0  0
  5  6  2  0     0  0
 24 25  2  0     0  0
 11 12  2  0     0  0
 24 26  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.89825292605363

><pIC50 value against TTDC00102>
7.22184874961636

$$$$

  Mrv0541 04051115152D          

 24 26  0  0  0  0            999 V2000
    2.7861    0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -0.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861   -1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006   -0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006   -0.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572   -1.3244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572   -2.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -2.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -3.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572   -3.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -3.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -2.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    1.1506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    2.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427    2.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    1.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    1.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -2.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -1.3244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -2.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 22  9  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 20  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END

><pIC50 value against TTDC00088>
5.56863623584101

><pIC50 value against TTDC00102>
8.04575749056067

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.3277   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3266   -4.5898    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0414   -5.0027    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7578   -4.5894    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7550   -3.7588    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0396   -3.3497    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4679   -3.3436    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1839   -3.7534    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1890   -4.5802    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9009   -4.9899    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6162   -4.5782    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6151   -3.7523    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8986   -3.3380    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3307   -4.9907    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3307   -5.8157    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0452   -4.5783    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7596   -4.9908    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4741   -4.5783    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0412   -5.8277    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6118   -5.0018    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.4585   -7.0973    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7135   -6.3128    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6334   -7.0971    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3813   -6.3135    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5781   -6.1414    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0264   -6.7521    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2833   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0859   -7.7058    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 11 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  3 19  1  0     0  0
  4  5  1  0     0  0
  2 20  1  0     0  0
 19 24  1  0     0  0
  2  3  1  0     0  0
  5  6  2  0     0  0
 23 21  2  0     0  0
 21 22  1  0     0  0
 22 19  2  0     0  0
  6  1  1  0     0  0
  8 13  1  0     0  0
 23 24  1  0     0  0
  9 10  1  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
 25 26  2  0     0  0
 11 12  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.21824462534753

><pIC50 value against TTDC00102>
7.38721614328026

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.0458    2.0302    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0446    1.2024    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7599    0.7894    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4766    1.2029    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4737    2.0338    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7581    2.4432    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7597   -0.0360    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1708   -1.3053    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4259   -0.5203    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3453   -1.3051    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0945   -0.5195    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2904   -0.3453    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7363   -0.9557    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9918   -1.7430    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7954   -1.9135    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3295    0.7903    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1870    2.4492    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9034    2.0392    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9039    1.2121    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6161    0.8021    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3318    1.2140    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3307    2.0404    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6138    2.4549    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0466    0.8013    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7628    1.2119    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0453   -0.0241    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3299   -0.4357    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7594   -0.4379    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  3  7  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  7 11  1  0     0  0
  2 16  1  0     0  0
  3  4  2  0     0  0
  5 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 10  8  1  0     0  0
  8  9  1  0     0  0
  9  7  2  0     0  0
  4  5  1  0     0  0
  2  3  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 21 24  1  0     0  0
  5  6  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.36071277408976

><pIC50 value against TTDC00102>
7.82390874094432

$$$$

  Mrv0541 04051115152D          

 20 22  0  0  0  0            999 V2000
   -3.4397    0.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147    0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -0.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -0.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    1.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443    1.3122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443   -0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394   -2.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  7  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
 16  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  0  0  0  0
 15 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
6.92081875395237

><pIC50 value against TTDC00102>
5.48148606012211

$$$$

          05080814032D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   10.8160    2.3711    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8149    1.5436    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5298    1.1307    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2462    1.5441    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2434    2.3747    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5280    2.7838    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5296    0.3056    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9405   -0.9631    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1955   -0.1784    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1153   -0.9629    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8647   -0.1776    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0609   -0.0035    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5070   -0.6136    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -1.4006    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5657   -1.5711    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1001    1.1317    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.9564    2.7899    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6724    2.3801    0.0000 C   0  0  3  0  0  0           0  0  0
   13.6729    1.5532    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3849    1.1435    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1003    1.5552    0.0000 N   0  0  3  0  0  0           0  0  0
   15.0991    2.3813    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3827    2.7955    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8148    1.1427    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5308    1.5530    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8136    0.3176    0.0000 N   0  0  3  0  0  0           0  0  0
   15.0935   -0.0892    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0902   -0.9107    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8023   -1.3282    0.0000 N   0  0  3  0  0  0           0  0  0
   16.5192   -0.9181    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5242   -0.0903    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7979   -2.1533    0.0000 C   0  0  0  0  0  0           0  0  0
 15 10  1  0     0  0
  7 11  1  0     0  0
  2 16  1  0     0  0
  3  4  2  0     0  0
  5 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 10  8  1  0     0  0
  8  9  1  0     0  0
  9  7  2  0     0  0
  4  5  1  0     0  0
  2  3  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 21 24  1  0     0  0
  5  6  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
 26 27  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  3  7  1  0     0  0
 26 31  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 29 32  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.27728383251151

><pIC50 value against TTDC00102>
7.74472749489669

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -4.4098   -9.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4109  -10.4273    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6961  -10.8402    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9797  -10.4269    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9825   -9.5963    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6979   -9.1872    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2696   -9.1811    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5536   -9.5909    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5485  -10.4177    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8366  -10.8274    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1213  -10.4157    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1224   -9.5898    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8389   -9.1755    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5932  -10.8282    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5932  -11.6532    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3077  -10.4158    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0221  -10.8283    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7366  -10.4158    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6963  -11.6652    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2790  -12.9348    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0240  -12.1503    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1041  -12.9346    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3562  -12.1510    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.1594  -11.9789    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7111  -12.5896    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4542  -13.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6516  -13.5433    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 11 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  3 19  1  0     0  0
 19 23  1  0     0  0
  4  5  1  0     0  0
  2  3  1  0     0  0
 22 20  2  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 22 23  1  0     0  0
  8 13  1  0     0  0
 23 24  1  0     0  0
  9 10  1  0     0  0
 24 25  2  0     0  0
 10 11  1  0     0  0
 25 26  1  0     0  0
 11 12  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.37479047461812

><pIC50 value against TTDC00102>
7.22914798835786

$$$$

          11280715522D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    0.1910    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1896   -0.8275    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9027   -1.2405    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6219   -0.8271    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6188    0.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9007    0.4128    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5254   -1.2390    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3312    0.4201    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0387    0.8387    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3368   -1.2389    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0508   -0.8258    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7657   -1.2376    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8967    1.2378    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2393   -0.8255    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2380   -0.0005    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9544   -1.2369    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6683   -0.8235    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6650   -0.0001    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3780    0.4134    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0940    0.0019    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0925   -0.8274    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3790   -1.2372    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3764   -2.0622    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0897   -2.4767    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3763    1.2384    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6611    1.6494    0.0000 C   0  0  0  0  0  0           0  0  0
  6 13  1  0     0  0
  1  2  2  0     0  0
  7 14  1  0     0  0
  2  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  5  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  8  9  3  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  4 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 19 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.08618614761628

><pIC50 value against TTDC00102>
8.69897000433602

$$$$

  SciTegic01311317052D

 27 30  0  0  0  0            999 V2000
   12.0111  -10.9125    0.0000 C   0  0
   12.0099  -11.7398    0.0000 C   0  0
   12.7247  -12.1527    0.0000 C   0  0
   13.4412  -11.7394    0.0000 N   0  0
   13.4383  -10.9088    0.0000 C   0  0
   12.7229  -10.4997    0.0000 N   0  0
   14.1512  -10.4936    0.0000 N   0  0
   12.7245  -12.9777    0.0000 C   0  0
   13.1354  -14.2463    0.0000 N   0  0
   13.3904  -13.4618    0.0000 C   0  0
   12.3104  -14.2461    0.0000 C   0  0
   12.0597  -13.4609    0.0000 C   0  0
   11.2560  -13.2868    0.0000 C   0  0
   10.7022  -13.8969    0.0000 C   0  0
   10.9576  -14.6839    0.0000 C   0  0
   11.7607  -14.8543    0.0000 C   0  0
   11.2951  -12.1518    0.0000 Cl  0  0
   14.8672  -10.9034    0.0000 C   0  0
   14.9603  -11.7225    0.0000 C   0  0
   15.7679  -11.8910    0.0000 C   0  0
   16.1777  -11.1749    0.0000 N   0  0
   15.6233  -10.5640    0.0000 C   0  0
   16.9979  -11.0855    0.0000 C   0  0
   17.4853  -11.7511    0.0000 N   0  0
   17.3305  -10.3306    0.0000 O   0  0
   17.1527  -12.5061    0.0000 C   0  0
   17.6402  -13.1716    0.0000 C   0  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  3  8  1  0
  2 17  1  0
  8 12  1  0
 18  7  1  0
 18 19  1  0
  4  5  1  0
 11  9  1  0
  9 10  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 10  8  2  0
 21 23  1  0
  2  3  1  0
 23 24  1  0
  5  6  2  0
 23 25  2  0
 11 12  2  0
 24 26  1  0
  6  1  1  0
 26 27  1  0
M  END

><pIC50 value against TTDC00088>
5.60502328044544

><pIC50 value against TTDC00102>
6.44369749923271

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -4.1306   -3.7916    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1318   -4.6190    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4169   -5.0319    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7005   -4.6185    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7034   -3.7880    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4187   -3.3789    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9904   -3.3728    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2744   -3.7826    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2694   -4.6094    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5574   -5.0191    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1579   -4.6074    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1568   -3.7814    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5597   -3.3672    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8724   -5.0199    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8724   -5.8449    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5868   -4.6074    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3013   -5.0199    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0158   -4.6074    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4171   -5.8569    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0062   -7.1255    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7512   -6.3409    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8313   -7.1253    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0820   -6.3401    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8857   -6.1660    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4395   -6.7761    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1841   -7.5630    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3809   -7.7335    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 11 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  3 19  1  0     0  0
 19 23  1  0     0  0
  4  5  1  0     0  0
  2  3  1  0     0  0
 22 20  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 22 23  2  0     0  0
  8 13  1  0     0  0
 23 24  1  0     0  0
  9 10  1  0     0  0
 24 25  2  0     0  0
 10 11  1  0     0  0
 25 26  1  0     0  0
 11 12  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5

><pIC50 value against TTDC00102>
7.13076828026902

$$$$

          05080814032D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -3.7931   -4.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7943   -5.3607    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0794   -5.7735    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3630   -5.3602    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3659   -4.5297    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0812   -4.1205    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0796   -6.5985    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6687   -7.8672    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4137   -7.0826    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4938   -7.8670    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7445   -7.0818    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5482   -6.9076    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1020   -7.5177    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8466   -8.3047    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0434   -8.4751    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5091   -5.7726    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.6529   -4.1145    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9369   -4.5243    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9364   -5.3510    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2245   -5.7608    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4908   -5.3491    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4897   -4.5231    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2268   -4.1088    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2053   -5.7616    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9212   -5.3512    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2040   -6.5866    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9178   -7.0002    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6330   -6.5888    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3468   -7.0024    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6342   -5.7638    0.0000 O   0  0  0  0  0  0           0  0  0
  3  7  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  7 11  1  0     0  0
  2 16  1  0     0  0
  3  4  2  0     0  0
  5 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 10  8  1  0     0  0
  8  9  1  0     0  0
  9  7  2  0     0  0
  4  5  1  0     0  0
  2  3  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 21 24  1  0     0  0
  5  6  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 28 30  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.25884840114822

><pIC50 value against TTDC00102>
7.55284196865778

$$$$

          11280715522D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
   -2.6738    2.6494    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6751    1.8217    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9620    1.4087    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2427    1.8222    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458    2.6533    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9640    3.0621    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9679    3.8871    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5334    3.0694    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1741    3.4880    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3901    1.4102    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1041    1.8238    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8191    1.4122    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1028    2.6488    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5278    1.4104    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5292    0.5854    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1848    0.1737    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8999    0.5869    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8965    1.4162    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1819    1.8243    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  2  0     0  0
  2 10  1  0     0  0
  2  3  2  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 11 12  1  0     0  0
  6  1  2  0     0  0
 11 13  2  0     0  0
  1  2  1  0     0  0
  4 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  3  4  1  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  3  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.88605664769316

><pIC50 value against TTDC00102>
6.25963731050576

$$$$

  CDK    9/16/09,9:55

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.5096   -4.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910   -5.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -5.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1599   -4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9500   -4.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9842   -4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4402   -5.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   -4.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2690   -4.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2331   -5.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9278   -5.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6628   -5.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6987   -4.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9996   -4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0343   -3.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476   -6.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6234   -6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799   -6.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585   -6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   -7.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -8.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245   -8.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641   -7.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535   -9.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -8.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867   -9.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -9.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200  -10.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -8.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
  3  4  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8 11  1  0  0  0  0 
 18 19  1  0  0  0  0 
 10  9  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9  7  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
  4  5  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 27  1  0  0  0  0 
  4  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
 10 15  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 12  1  0  0  0  0 
 28 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.08618614761628

><pIC50 value against TTDC00102>
6.01772876696043

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    2.0292   -6.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7625   -5.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5917   -5.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5000   -6.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3500   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -7.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1667   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9000   -7.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6917   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -8.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -7.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 10 11  2  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  1  1  0     0  0
 15 13  2  0     0  0
 16 12  2  0     0  0
 17 20  1  0     0  0
 18 10  1  0     0  0
 19 21  1  0     0  0
 20 14  1  0     0  0
 21 11  1  0     0  0
 22 18  2  0     0  0
  1 23  1  6     0  0
 20 24  1  1     0  0
 14 25  1  1     0  0
 26 12  1  0     0  0
 27 13  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
  7 17  1  0     0  0
  9 16  1  0     0  0
  5  3  1  0     0  0
  8 15  1  0     0  0
 28 35  2  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
 34 29  2  0     0  0
M  END

><pIC50 value against TTDC00088>
9.44369749923271

><pIC50 value against TTDC00102>
5.75795576063045

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    3.4694  -22.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4682  -23.6357    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1831  -24.0485    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8995  -23.6352    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8966  -22.8047    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1813  -22.3955    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6096  -22.3895    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1829  -24.8735    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5938  -26.1422    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8488  -25.3576    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7687  -26.1420    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5180  -25.3568    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7143  -25.1826    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1605  -25.7927    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4159  -26.5797    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2191  -26.7501    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7534  -24.0476    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.3256  -22.7993    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3261  -23.6215    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0380  -24.0312    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7533  -23.6195    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7522  -22.7936    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0357  -22.3793    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4665  -22.3808    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1811  -22.7930    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8955  -22.3803    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1814  -23.6180    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6101  -22.7925    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  3  8  1  0     0  0
  2 17  1  0     0  0
  8 12  1  0     0  0
 18  7  1  1     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 11  9  1  0     0  0
  9 10  1  0     0  0
 10  8  2  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 22 24  1  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  1  0     0  0
  6  1  1  0     0  0
 25 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.21324857785444

><pIC50 value against TTDC00102>
7.82390874094432

$$$$

          05080814032D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.9236  -10.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9224  -11.0732    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6372  -11.4860    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3537  -11.0727    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3508  -10.2422    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6354   -9.8330    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6370  -12.3110    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0479  -13.5797    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3029  -12.7951    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2229  -13.5795    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9722  -12.7943    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1685  -12.6201    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6147  -13.2302    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8701  -14.0172    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6732  -14.1876    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2076  -11.4851    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.0637   -9.8270    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7797  -10.2368    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7802  -11.0635    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4922  -11.4733    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2075  -11.0616    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2064  -10.2356    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4899   -9.8213    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9220  -11.4741    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6379  -11.0637    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9207  -12.2991    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6345  -12.7127    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6299  -13.5384    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3397  -13.9519    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0572  -13.5441    0.0000 C   0  0  3  0  0  0           0  0  0
   12.0605  -12.7181    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3462  -12.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7695  -13.9604    0.0000 C   0  0  0  0  0  0           0  0  0
  7 11  1  0     0  0
  2 16  1  0     0  0
  3  4  2  0     0  0
  5 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 10  8  1  0     0  0
  8  9  1  0     0  0
  9  7  2  0     0  0
  4  5  1  0     0  0
  2  3  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 21 24  1  0     0  0
  5  6  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  3  7  1  0     0  0
 14 15  2  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.17704775945252

><pIC50 value against TTDC00102>
7.32790214206428

$$$$

  SciTegic06011109532D

 40 43  0  0  0  0            999 V2000
  -10.1943   -3.0608    0.0000 C   0  0
  -10.1923   -3.8890    0.0000 C   0  0
   -9.4756   -4.3025    0.0000 C   0  0
   -8.7653   -3.8887    0.0000 C   0  0
   -8.7640   -3.0574    0.0000 C   0  0
   -9.4812   -2.6479    0.0000 C   0  0
  -10.9098   -4.3015    0.0000 O   0  0
  -11.6227   -3.8887    0.0000 C   0  0
   -8.0507   -2.6449    0.0000 C   0  0
   -7.3395   -3.0566    0.0000 N   0  0
   -7.3402   -3.8813    0.0000 N   0  0
   -6.5565   -4.1390    0.0000 C   0  0
   -6.0683   -3.4715    0.0000 C   0  0
   -6.5506   -2.8034    0.0000 C   0  0
   -6.2986   -2.0193    0.0000 N   0  0
   -5.2401   -3.4726    0.0000 N   0  0
   -4.8266   -2.7587    0.0000 C   0  0
   -4.0016   -2.7598    0.0000 C   0  0
   -5.2381   -2.0436    0.0000 O   0  0
   -3.5931   -3.4799    0.0000 C   0  0
   -2.7688   -3.4814    0.0000 C   0  0
   -2.3545   -2.7669    0.0000 C   0  0
   -2.7705   -2.0495    0.0000 C   0  0
   -3.5933   -2.0516    0.0000 C   0  0
   -4.0070   -1.3377    0.0000 C   0  0
   -2.3577   -4.1966    0.0000 N   0  0
   -1.5327   -4.1981    0.0000 C   0  0
   -1.1214   -4.9130    0.0000 N   0  0
   -1.1188   -3.4844    0.0000 O   0  0
   -0.2964   -4.9142    0.0000 C   0  0
    0.1128   -5.6299    0.0000 C   0  0
    0.9370   -5.6315    0.0000 C   0  0
    1.3514   -4.9171    0.0000 C   0  0
    0.9356   -4.1996    0.0000 C   0  0
    0.1127   -4.2015    0.0000 C   0  0
    2.1764   -4.9172    0.0000 Cl  0  0
    1.3466   -3.4843    0.0000 C   0  0
    2.1716   -3.4827    0.0000 F   0  0
    0.9327   -2.7707    0.0000 F   0  0
    1.7542   -2.7667    0.0000 F   0  0
  5  6  2  0
 18 20  2  0
  6  1  1  0
 20 21  1  0
  2  7  1  0
 21 22  2  0
  7  8  1  0
 22 23  1  0
  5  9  1  0
 23 24  2  0
 24 18  1  0
  9 10  1  0
 24 25  1  0
 13 14  2  0
 21 26  1  0
 11 12  2  0
 26 27  1  0
 10 11  1  0
 27 28  1  0
 12 13  1  0
 27 29  2  0
 14 10  1  0
 28 30  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  1  2  2  0
 32 33  2  0
 13 16  1  0
 33 34  1  0
  2  3  1  0
 34 35  2  0
 35 30  1  0
 16 17  1  0
 33 36  1  0
  3  4  2  0
 34 37  1  0
 17 18  1  0
 37 38  1  0
  4  5  1  0
 37 39  1  0
 17 19  2  0
 37 40  1  0
M  END

><pIC50 value against TTDC00088>
8.67162039656126

><pIC50 value against TTDC00102>
5.79805693659835

$$$$

  CDK    9/16/09,10:6

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.5777    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766   -0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -1.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050    0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230   -1.1924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926    2.5517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    2.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    0.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584   -2.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146   -3.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396   -3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932   -2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    0.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0 
 12  8  1  0  0  0  0 
  6  1  1  0  0  0  0 
 13 12  1  1  0  0  0 
  1  2  2  0  0  0  0 
  7 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  4  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 14  1  0  0  0  0 
 10 11  1  0  0  0  0 
 17 24  1  6  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.22914798835786

><pIC50 value against TTDC00102>
7.92081875395237

$$$$

          05080814032D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -3.7264  -10.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7276  -11.0107    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0128  -11.4235    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2963  -11.0102    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2992  -10.1797    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0146   -9.7705    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0130  -12.2485    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6021  -13.5172    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3471  -12.7326    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4271  -13.5170    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6778  -12.7318    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4815  -12.5576    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0353  -13.1677    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7799  -13.9547    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9768  -14.1251    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4424  -11.4226    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.5863   -9.7645    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8703  -10.1743    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8698  -11.0010    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1578  -11.4108    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5575  -10.9991    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5564  -10.1731    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1601   -9.7588    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2720  -11.4116    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9879  -11.0012    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2707  -12.2366    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5547  -12.6411    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5514  -13.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2634  -13.8800    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9803  -13.4699    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9853  -12.6422    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2590  -14.7050    0.0000 C   0  0  0  0  0  0           0  0  0
 15 10  1  0     0  0
  7 11  1  0     0  0
  2 16  1  0     0  0
  3  4  2  0     0  0
  5 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 10  8  1  0     0  0
  8  9  1  0     0  0
  9  7  2  0     0  0
  4  5  1  0     0  0
  2  3  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 21 24  1  0     0  0
  5  6  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
 26 27  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  3  7  1  0     0  0
 26 31  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 29 32  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.72239078569591

><pIC50 value against TTDC00102>
7.82390874094432

$$$$

  SciTegic07151116502D

 41 42  0  0  0  0            999 V2000
    3.2041    1.4370    0.0000 C   0  0
    4.0280    1.4358    0.0000 C   0  0
    4.4390    2.1475    0.0000 N   0  0
    4.0275    2.8609    0.0000 C   0  0
    3.2005    2.8580    0.0000 C   0  0
    2.7932    2.1457    0.0000 C   0  0
   -0.5026   -0.7104    0.0000 C   0  0
    0.3212   -0.7115    0.0000 N   0  0
    0.7323    0.0002    0.0000 C   0  0
    0.3207    0.7135    0.0000 N   0  0
   -0.5062    0.7107    0.0000 C   0  0
   -0.9136   -0.0016    0.0000 C   0  0
    1.5573    0.0041    0.0000 N   0  0
    1.9667    0.7210    0.0000 C   0  0
    2.7914    0.7212    0.0000 C   0  0
   -0.9153   -1.4254    0.0000 C   0  0
   -1.7410   -1.4219    0.0000 C   0  0
   -2.2225   -0.7554    0.0000 N   0  0
   -2.2261   -2.0905    0.0000 S   0  0
   -3.0121   -1.8342    0.0000 C   0  0
   -3.0087   -1.0074    0.0000 C   0  0
   -3.7219   -0.5928    0.0000 C   0  0
   -4.4390   -1.0039    0.0000 C   0  0
   -4.4384   -1.8339    0.0000 C   0  0
   -3.7246   -2.2448    0.0000 C   0  0
   -0.5039   -2.1412    0.0000 C   0  0
   -0.0930   -2.8609    0.0000 N   0  0
   -4.5789   -5.7495    0.0000 F   0  0
   -3.8645   -5.3370    0.0000 C   0  0
   -3.1500   -5.7495    0.0000 C   0  0
   -2.4355   -5.3370    0.0000 O   0  0
   -3.1500   -6.5745    0.0000 O   0  0
   -3.8645   -4.5120    0.0000 F   0  0
   -4.5789   -4.9245    0.0000 F   0  0
   -1.0907   -5.8376    0.0000 F   0  0
   -0.3763   -5.4251    0.0000 C   0  0
    0.3382   -5.8376    0.0000 C   0  0
    1.0527   -5.4251    0.0000 O   0  0
    0.3382   -6.6626    0.0000 O   0  0
   -0.3763   -4.6001    0.0000 F   0  0
   -1.0907   -5.0126    0.0000 F   0  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 14 15  1  0
 15  1  1  0
  7  8  2  0
  7 16  1  0
 16 17  2  0
 16 26  1  0
 18 21  1  0
  8  9  1  0
  4  5  1  0
 17 18  1  0
 20 19  1  0
 19 17  1  0
  9 10  2  0
  2  3  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  2  0
 25 20  1  0
  6  1  1  0
  9 13  1  0
 26 27  3  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 29 33  1  0
 29 34  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 36 40  1  0
 36 41  1  0
M  END

><pIC50 value against TTDC00088>
5.85387196432176

><pIC50 value against TTDC00102>
6.82390874094432

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    2.8402  -16.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8391  -17.6732    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5539  -18.0860    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2703  -17.6727    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2675  -16.8422    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5521  -16.4330    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9804  -16.4270    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5537  -18.9110    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9646  -20.1797    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2196  -19.3951    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1395  -20.1795    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8889  -19.3943    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0852  -19.2201    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5313  -19.8302    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7868  -20.6172    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5899  -20.7876    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1243  -18.0851    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6964  -16.8368    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6969  -17.6590    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4088  -18.0687    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1242  -17.6570    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1230  -16.8311    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4066  -16.4168    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8374  -16.4183    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5520  -16.8305    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8371  -15.5933    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5523  -17.6555    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2669  -18.0678    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  3  8  1  0     0  0
  2 17  1  0     0  0
  8 12  1  0     0  0
 18  7  1  6     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 11  9  1  0     0  0
  9 10  1  0     0  0
 10  8  2  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 22 24  1  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 24 26  2  0     0  0
  6  1  1  0     0  0
 25 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.25570701687732

><pIC50 value against TTDC00102>
7.53760200210104

$$$$

          05080814032D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -4.3389    2.2459    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3401    1.4185    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6253    1.0056    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9088    1.4190    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9117    2.2495    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6271    2.6586    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1988    2.6647    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4828    2.2549    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4777    1.4281    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7658    1.0184    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0504    1.4301    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0516    2.2561    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7680    2.6703    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6640    1.0176    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6640    0.1926    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3785    1.4301    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0930    1.0176    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8075    1.4301    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6255    0.1806    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2146   -1.0880    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9596   -0.3034    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0396   -1.0878    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2903   -0.3026    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0940   -0.1285    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6478   -0.7386    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3924   -1.5255    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5893   -1.6960    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0549    1.0066    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7750    0.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.9444   -2.1387    0.0000 F   0  0  0  0  0  0           0  0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  3 19  1  0     0  0
 19 23  1  0     0  0
  4  5  1  0     0  0
  2  3  1  0     0  0
 22 20  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 22 23  2  0     0  0
  8 13  1  0     0  0
 23 24  1  0     0  0
  9 10  1  0     0  0
 24 25  2  0     0  0
 10 11  1  0     0  0
 25 26  1  0     0  0
 11 12  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  1  0     0  0
  2 28  1  0     0  0
  1  2  2  0     0  0
 28 29  3  0     0  0
 11 14  1  0     0  0
 26 30  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.38510278396687

><pIC50 value against TTDC00102>
7.03621217265444

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   10.7486   -5.6916    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7474   -6.5190    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4622   -6.9319    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1787   -6.5185    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1758   -5.6880    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4604   -5.2789    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8887   -5.2728    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6047   -5.6826    0.0000 C   0  0  3  0  0  0           0  0  0
   13.6098   -6.5094    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3217   -6.9191    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0371   -6.5074    0.0000 N   0  0  3  0  0  0           0  0  0
   15.0359   -5.6814    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3195   -5.2672    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7515   -6.9199    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7515   -7.7449    0.0000 O   0  0  0  0  0  0           0  0  0
   16.4660   -6.5074    0.0000 N   0  0  0  0  0  0           0  0  0
   17.1805   -6.9199    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8950   -6.5074    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4620   -7.7569    0.0000 N   0  0  3  0  0  0           0  0  0
   10.0326   -6.9309    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.8793   -9.0265    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1343   -8.2419    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0543   -9.0263    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8021   -8.2427    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9990   -8.0706    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4472   -8.6813    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -9.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5067   -9.6350    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 11 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  3 19  1  0     0  0
  4  5  1  0     0  0
  2 20  1  0     0  0
 19 24  1  0     0  0
  2  3  1  0     0  0
  5  6  2  0     0  0
 23 21  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  6  1  1  0     0  0
  8 13  1  0     0  0
 23 24  2  0     0  0
  9 10  1  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
 25 26  2  0     0  0
 11 12  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.35232368675913

><pIC50 value against TTDC00102>
6.34008379993015

$$$$
