
  SciTegic12131016252D

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

><pIC50 value against TTDS00008>
5.48545224733971

><pIC50 value against TTDC00263>
5.80134291304558

$$$$

  Mrv0541 04051115152D          

 18 20  0  0  0  0            999 V2000
   -0.1877   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -0.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -1.4921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    1.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    0.2469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  9  2  2  0  0  0  0
  3  4  1  0  0  0  0
  8  3  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 14 13  1  0  0  0  0
 13 17  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDC00263>
7.07572071393812

$$$$

          08180812492D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDC00263>
7.52287874528034

$$$$

          05080814032D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    8.1361  -16.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1349  -17.5107    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8497  -17.9235    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8479  -16.2705    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5633  -16.6797    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5636  -17.5107    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3540  -17.7673    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3536  -16.4227    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8436  -17.0986    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6379  -16.8415    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6388  -16.0065    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8451  -15.7478    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3071  -17.3263    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3063  -18.1513    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0906  -18.4071    0.0000 S   0  0  0  0  0  0           0  0  0
   13.5763  -17.7401    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0920  -17.0722    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8499  -18.7485    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1356  -19.1612    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4210  -18.7489    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1358  -19.9862    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4013  -17.7409    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2250  -17.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0500  -17.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4625  -18.4520    0.0000 O   0  0  0  0  0  0           0  0  0
   17.2875  -18.4520    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6971  -19.1671    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5214  -19.1674    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9347  -18.4524    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5178  -17.7356    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6949  -17.7387    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7066  -19.1616    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9921  -18.7493    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  5  6  1  0     0  0
 16 22  1  0     0  0
 22 23  3  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
 12  8  2  0     0  0
 26 27  2  0     0  0
 13 14  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
  7  9  1  0     0  0
 20 32  1  0     0  0
  8  5  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.27572413039921

><pIC50 value against TTDC00263>
6.94692155651658

$$$$

  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
   -0.2468   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    1.1822    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    2.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.0400    3.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -4.5336    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481    1.0671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -1.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  2  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 30 31  2  0  0  0  0
 14 15  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
  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
 12 17  2  0  0  0  0
 10 26  1  0  0  0  0
  7  8  1  0  0  0  0
 29 30  1  0  0  0  0
 10  4  2  0  0  0  0
  7  3  2  0  0  0  0
 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 TTDS00008>
10.5228787452803

><pIC50 value against TTDC00263>
7.69897000433602

$$$$

  SciTegic12111210002D

 29 33  0  0  0  0            999 V2000
   -1.4042   -0.5208    0.0000 C   0  0
   -0.5792   -0.5208    0.0000 C   0  0
   -1.8167    0.1917    0.0000 C   0  0
   -1.8167   -1.2375    0.0000 C   0  0
   -2.6417    0.1917    0.0000 C   0  0
   -0.0958   -1.1917    0.0000 N   0  0
   -2.6417   -1.2375    0.0000 N   0  0
   -0.0958    0.1458    0.0000 N   0  0
   -3.0542   -0.5208    0.0000 C   0  0
    0.6875   -0.1083    0.0000 C   0  0
    2.8333    0.3042    0.0000 N   0  0
    0.6875   -0.9333    0.0000 C   0  0
    1.4042    0.3042    0.0000 C   0  0
    2.1167   -0.1083    0.0000 C   0  0
    4.2625    1.1292    0.0000 N   0  0
   -3.0542    0.9083    0.0000 C   0  0
   -1.4042   -1.9500    0.0000 O   0  0
   -1.4042    0.9083    0.0000 N   0  0
    3.5458   -0.1083    0.0000 C   0  0
    2.8333    1.1292    0.0000 C   0  0
    1.4042   -1.3458    0.0000 C   0  0
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    3.5458    1.5417    0.0000 C   0  0
    4.2625    0.3042    0.0000 C   0  0
   -2.6417    1.6208    0.0000 F   0  0
   -3.8792   -0.5208    0.0000 C   0  0
    4.9750    1.5417    0.0000 C   0  0
   -4.2917    0.1917    0.0000 C   0  0
   -3.8792    0.9083    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  1  1  0
  5  3  1  0
  6  2  2  0
  7  4  1  0
  8  2  1  0
  9  5  2  0
 10  8  1  0
 11 14  1  0
 12  6  1  0
 13 10  2  0
 14 13  1  0
 15 23  1  0
 16  5  1  0
 17  4  2  0
 18  3  1  0
 19 11  1  0
 20 11  1  0
 21 12  2  0
 22 21  1  0
 23 20  1  0
 24 19  1  0
 25 16  1  0
 26  9  1  0
 27 15  1  0
 28 29  1  0
 29 16  2  0
 10 12  1  0
  7  9  1  0
 22 14  2  0
 28 26  2  0
 24 15  1  0
M  END

><pIC50 value against TTDS00008>
7.33724216831843

><pIC50 value against TTDC00263>
8.52287874528034

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -1.8223   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8234   -5.1398    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1086   -5.5527    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1104   -3.8997    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3950   -4.3088    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3948   -5.1399    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3957   -5.3965    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3953   -4.0518    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8853   -4.7278    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6796   -4.4706    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6805   -3.6357    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8867   -3.3770    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3488   -4.9555    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3479   -5.7805    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1323   -6.0362    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6180   -5.3693    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1337   -4.7014    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1084   -6.3777    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8227   -6.7904    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.3292   -6.0811    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7388   -6.7962    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5630   -6.7966    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9764   -6.0816    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5594   -5.3647    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7366   -5.3679    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5373   -6.3781    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2517   -6.7908    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9663   -6.3785    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2515   -7.6158    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6806   -6.7912    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3952   -6.3789    0.0000 C   0  0  0  0  0  0           0  0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 16 21  1  0     0  0
  5  6  1  0     0  0
 21 22  3  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  6  7  1  0     0  0
 19 31  1  0     0  0
  7  9  1  0     0  0
 31 32  1  0     0  0
  8  5  1  0     0  0
 32 33  1  0     0  0
 14 15  1  0     0  0
 32 34  2  0     0  0
 15 16  1  0     0  0
 33 35  1  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.58004425151024

><pIC50 value against TTDC00263>
5.52651302993543

$$$$

  SciTegic          2D

 28 31  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0
    3.2789    1.2375    0.0000 C   0  0
    3.9934    0.8250    0.0000 N   0  0
    3.9934    0.0000    0.0000 C   0  0
    3.2789   -0.4125    0.0000 C   0  0
    3.2789   -1.2375    0.0000 C   0  0
    3.9934   -1.6500    0.0000 C   0  0
    3.9934   -2.4750    0.0000 C   0  0
    3.2789   -2.8875    0.0000 C   0  0
    2.5645   -2.4750    0.0000 C   0  0
    2.5645   -1.6500    0.0000 C   0  0
    1.8500   -2.8875    0.0000 S   0  0
    1.1355   -3.3000    0.0000 N   0  0
    2.2625   -3.6020    0.0000 O   0  0
    1.4375   -2.1730    0.0000 O   0  0
    2.5645    0.0000    0.0000 C   0  0
    1.7798   -0.2549    0.0000 S   0  0
    1.2949    0.4125    0.0000 C   0  0
    1.7798    1.0799    0.0000 C   0  0
    1.5249    1.8646    0.0000 C   0  0
    0.7179    2.0361    0.0000 C   0  0
    0.4630    2.8207    0.0000 C   0  0
    1.0150    3.4338    0.0000 C   0  0
    0.7601    4.2184    0.0000 F   0  0
    1.8220    3.2623    0.0000 C   0  0
    2.3740    3.8754    0.0000 Cl  0  0
    2.0769    2.4777    0.0000 C   0  0
    2.5645    0.8250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  6 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
  5 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 20 27  1  0
 19 28  1  0
  2 28  2  0
 16 28  1  0
M  END

><pIC50 value against TTDS00008>
5.72124639904717

><pIC50 value against TTDC00263>
7.72124639904717

$$$$

  Mrv0541 04051115152D          

 29 31  0  0  0  0            999 V2000
   -0.7359    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -3.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0794   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    0.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -0.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    0.9299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    0.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    2.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -3.7988    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    1.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    2.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  2  3  2  0  0  0  0
  6  2  1  0  0  0  0
 14  3  1  0  0  0  0
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  5 16  1  0  0  0  0
  6 22  1  0  0  0  0
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 14  7  2  0  0  0  0
  8  9  1  0  0  0  0
 12  8  2  0  0  0  0
  9 18  1  0  0  0  0
  9 20  2  0  0  0  0
 16 10  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
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 15 17  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
8.53760200210104

><pIC50 value against TTDC00263>
7.45593195564972

$$$$

  Mrv0541 04051115152D          

 36 40  0  0  0  0            999 V2000
   -1.6702    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -1.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9077    2.2682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0522   -1.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5526   -0.1772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327    0.8392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552   -0.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398   -0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    0.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2002   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
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 12  8  1  0  0  0  0
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 11 12  2  0  0  0  0
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  3 20  1  0  0  0  0
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 30 29  1  0  0  0  0
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 35 31  1  0  0  0  0
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 36 31  1  0  0  0  0
 32 31  1  0  0  0  0
 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
8.55284196865778

><pIC50 value against TTDC00263>
7.09691001300806

$$$$

  CDK    9/16/09,9:47

 29 31  0  0  0  0  0  0  0  0999 V2000
   -2.3722  -18.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823  -19.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5370  -19.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289  -19.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513  -18.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073  -19.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039  -19.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168  -19.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002  -18.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418  -19.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572  -20.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815  -20.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865  -19.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612  -19.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384  -19.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019  -21.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067  -21.8952    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149  -20.7724    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939  -21.6111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901  -17.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830  -16.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151  -17.6790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329  -16.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244  -16.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415  -15.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674  -15.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2743  -16.2714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549  -16.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  5  8  1  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
  1 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  9 11  1  0  0  0  0 
 21 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.53165266958784

><pIC50 value against TTDC00263>
5.16115090926275

$$$$

  SciTegic12111210002D

 31 34  0  0  0  0            999 V2000
    4.8500   -3.1792    0.0000 C   0  0
    4.8500   -4.0042    0.0000 C   0  0
    6.9917   -6.8917    0.0000 S   0  0
    5.6375   -4.2542    0.0000 N   0  0
    6.1167   -3.5917    0.0000 N   0  0
    3.4250   -5.6542    0.0000 N   0  0
    5.6375   -2.9292    0.0000 C   0  0
    4.1375   -4.4167    0.0000 C   0  0
    3.4167   -4.0042    0.0000 C   0  0
    2.7042   -5.2417    0.0000 C   0  0
    3.4250   -6.4792    0.0000 C   0  0
    6.2792   -6.4792    0.0000 C   0  0
    4.1375   -2.7667    0.0000 C   0  0
    2.7042   -4.4167    0.0000 N   0  0
    3.4167   -3.1792    0.0000 C   0  0
    5.5667   -6.8917    0.0000 C   0  0
    4.1375   -6.8917    0.0000 N   0  0
    2.7042   -6.8917    0.0000 N   0  0
    7.7042   -7.3042    0.0000 O   0  0
    6.2792   -7.3042    0.0000 O   0  0
    1.9917   -5.6542    0.0000 C   0  0
    4.8542   -6.4792    0.0000 C   0  0
    7.7042   -6.4792    0.0000 N   0  0
    6.2792   -5.6542    0.0000 C   0  0
    5.5667   -5.2417    0.0000 C   0  0
    1.9917   -6.4792    0.0000 C   0  0
    6.9417   -3.5917    0.0000 C   0  0
    4.8542   -5.6542    0.0000 C   0  0
    5.8917   -2.1417    0.0000 C   0  0
    1.9917   -4.0042    0.0000 C   0  0
    6.9917   -5.2417    0.0000 C   0  0
  2  1  1  0
  3 12  1  0
  4  2  2  0
  5  7  1  0
  6 10  2  0
  7  1  2  0
  8  2  1  0
  9 15  1  0
 10 14  1  0
 11  6  1  0
 12 16  1  0
 13  1  1  0
 14  9  1  0
 15 13  2  0
 16 22  2  0
 17 11  1  0
 18 26  1  0
 19  3  2  0
 20  3  2  0
 21 10  1  0
 22 17  1  0
 23  3  1  0
 24 25  1  0
 25 28  2  0
 26 21  2  0
 27  5  1  0
 28 22  1  0
 29  7  1  0
 30 14  1  0
 31 24  1  0
  5  4  1  0
  8  9  2  0
 11 18  2  0
 24 12  2  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDC00263>
6.83564714421556

$$$$

          08180812492D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
   16.5122   -8.8962    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5109   -9.7238    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2239  -10.1367    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9432   -9.7233    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9400   -8.8922    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2219   -8.4834    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2179   -7.6584    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2225  -10.9617    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9362  -11.3754    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9349  -12.2004    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2206  -12.6076    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2188  -13.4319    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9332  -13.8464    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6507  -13.4306    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6488  -12.6079    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5035  -13.8429    0.0000 C   0  0  3  0  0  0           0  0  0
   15.7850  -14.2496    0.0000 F   0  0  0  0  0  0           0  0  0
   16.9121  -14.5596    0.0000 F   0  0  0  0  0  0           0  0  0
   16.0953  -13.1260    0.0000 F   0  0  0  0  0  0           0  0  0
   15.7973   -8.4843    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7982   -7.6546    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0870   -8.8933    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3691   -7.6559    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0832   -7.2467    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0849   -6.4255    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3732   -6.0126    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6583   -6.4267    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6602   -7.2466    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9431   -6.0156    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2295   -6.4294    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5143   -6.0139    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8011   -6.4271    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8022   -7.2529    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5225   -7.6639    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2328   -7.2484    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0894   -7.6665    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3739   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6628   -7.6653    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6612   -8.4907    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3768   -8.9032    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0940   -8.4902    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9465   -8.9028    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6515  -10.9640    0.0000 O   0  0  0  0  0  0           0  0  0
 20 21  1  0     0  0
 21 24  1  0     0  0
  2  3  1  0     0  0
 22 20  2  0     0  0
 10 11  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 28 23  2  0     0  0
 13 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  2  0     0  0
 12 16  1  0     0  0
 33 34  1  0     0  0
  3  8  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 36 37  1  0     0  0
 16 17  1  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 36 41  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 33 36  1  0     0  0
  1 20  1  0     0  0
 39 42  1  0     0  0
  9 10  1  0     0  0
  9 43  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.61978875828839

><pIC50 value against TTDC00263>
7.39794000867204

$$$$

  SciTegic01161211223D

 27 29  0  0  0  0            999 V2000
    7.1384   -1.4221    0.0000 C   0  0
    7.1372   -2.2503    0.0000 C   0  0
    7.8528   -2.6634    0.0000 C   0  0
    7.8510   -1.0089    0.0000 C   0  0
    8.5669   -1.4185    0.0000 C   0  0
    8.5677   -2.2461    0.0000 C   0  0
    9.2837   -2.6574    0.0000 N   0  0
    9.9946   -1.4115    0.0000 O   0  0
    9.2781   -1.0039    0.0000 C   0  0
    9.2737   -0.1782    0.0000 N   0  0
    9.9866    0.2385    0.0000 C   0  0
   10.6993   -0.1741    0.0000 C   0  0
   11.4117    0.2419    0.0000 C   0  0
   11.4078    1.0686    0.0000 C   0  0
   10.6855    1.4774    0.0000 C   0  0
    9.9760    1.0592    0.0000 C   0  0
    9.2854   -3.4832    0.0000 C   0  0
   10.0014   -3.8946    0.0000 C   0  0
    9.9997   -4.7179    0.0000 C   0  0
   10.7149   -5.1292    0.0000 C   0  0
   11.4301   -4.7148    0.0000 N   0  0
   11.4257   -3.8847    0.0000 C   0  0
   10.7100   -3.4772    0.0000 C   0  0
   10.6782    2.3032    0.0000 C   0  0
   10.6722    3.1321    0.0000 F   0  0
    9.8524    2.2966    0.0000 F   0  0
   11.5039    2.3067    0.0000 F   0  0
  3  6  2  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  1  2  2  0
 15 16  2  0
 16 11  1  0
  5  4  2  0
  7 17  1  0
  8  9  2  0
 17 18  1  0
  9  5  1  0
 18 19  2  0
  4  1  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 23 18  1  0
  2  3  1  0
 15 24  1  0
 11 12  2  0
 24 25  1  0
  5  6  1  0
 24 26  1  0
 12 13  1  0
 24 27  1  0
M  END

><pIC50 value against TTDS00008>
8.92081875395237

><pIC50 value against TTDC00263>
6.42021640338319

$$$$

  CDK    9/16/09,9:57

 34 38  0  0  0  0  0  0  0  0999 V2000
    5.0588   -4.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -4.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768   -3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477   -4.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -3.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598   -2.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549   -1.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358   -1.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -1.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -2.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4893   -4.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849   -5.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997   -5.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161   -5.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9133   -4.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -4.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954   -3.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995   -6.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -6.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9137   -7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987   -8.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1981   -8.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9130   -9.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6300   -8.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -8.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139  -10.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999  -10.6161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907  -10.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788  -10.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755  -11.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4902  -11.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084  -11.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599  -11.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285   -6.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 11  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
  5  4  2  0  0  0  0 
 13 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 20  1  0  0  0  0 
 10  5  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
  2 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  5  6  1  0  0  0  0 
 23 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 32  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 15 16  2  0  0  0  0 
 30 33  1  0  0  0  0 
 19 34  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.09691001300806

><pIC50 value against TTDC00263>
8.39794000867204

$$$$

  CDK    9/16/09,9:57

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.9486  -11.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314  -10.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306  -10.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597  -10.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624  -10.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -9.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525   -8.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716   -8.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890   -8.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805   -9.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181  -11.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193  -12.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044  -12.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880  -12.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909  -11.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062  -10.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087  -10.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046  -13.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192  -13.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903  -13.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905  -14.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998  -15.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252  -15.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
  5  4  2  0  0  0  0 
 13 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 
 18 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 22 21  1  0  0  0  0 
 23 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 10  5  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.30102999566398

><pIC50 value against TTDC00263>
6.22184874961636

$$$$

  CDK    9/16/09,9:47

 40 44  0  0  0  0  0  0  0  0999 V2000
    5.9143   -3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284   -4.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284   -3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385   -3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0528   -4.7874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667   -4.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651   -3.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -4.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463   -2.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4760   -2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1849   -1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1880   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4728   -0.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7546   -1.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6176   -1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3362   -0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6204   -1.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0867   -1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6433   -0.3934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2288    0.3210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4211    0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8070    0.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560   -1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6631    1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4884    0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9208    1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5331    2.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7028    2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2719    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4631   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7984   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2015   -1.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0640   -1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5390   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   -0.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5 10  2  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 19  1  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 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 21  1  0  0  0  0 
 26 27  2  0  0  0  0 
 23 28  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
 25 29  1  0  0  0  0 
 24 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
  1  2  1  0  0  0  0 
 36 38  1  0  0  0  0 
  1  4  2  0  0  0  0 
 36 39  1  0  0  0  0 
  2  3  2  0  0  0  0 
 17 40  1  0  0  0  0 
 40 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.16115090926275

><pIC50 value against TTDC00263>
6.62342304294349

$$$$

  CDK    9/16/09,9:47

 33 37  0  0  0  0  0  0  0  0999 V2000
   -5.6921   -0.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801    1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4162    1.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2009    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6836    0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546    1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    2.7283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089    1.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    2.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890    2.3333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4491   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2326   -1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2288   -1.8654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4399   -2.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9543   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8891   -2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 13 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  2  0  0  0  0 
  9  5  2  0  0  0  0 
 18 20  1  0  0  0  0 
  3  4  2  0  0  0  0 
 20 21  2  0  0  0  0 
  5  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  4  1  0  0  0  0 
 24 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  4 27  1  0  0  0  0 
 28 29  2  0  0  0  0 
  5  1  1  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 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 28  1  0  0  0  0 
  9 28  1  0  0  0  0 
  3 10  1  0  0  0  0 
 30 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
9.15490195998574

><pIC50 value against TTDC00263>
8.39794000867204

$$$$

  SciTegic08171211332D

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

><pIC50 value against TTDS00008>
5.82390874094432

><pIC50 value against TTDC00263>
6.25963731050576

$$$$

  Mrv0541 04051115152D          

 33 36  0  0  0  0            999 V2000
   -0.0454   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6607   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31  4  1  0  0  0  0
 32  4  1  0  0  0  0
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 25  5  1  0  0  0  0
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 23  7  2  0  0  0  0
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 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 30  1  0  0  0  0
 32 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.62708799702989

><pIC50 value against TTDC00263>
8.13076828026902

$$$$

          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
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    4.3417   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.9167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.0125   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.2292   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -8.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -7.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 10 11  2  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  1  1  0     0  0
 15 13  2  0     0  0
 16 12  2  0     0  0
 17 20  1  0     0  0
 18 10  1  0     0  0
 19 21  1  0     0  0
 20 14  1  0     0  0
 21 11  1  0     0  0
 22 18  2  0     0  0
  1 23  1  6     0  0
 20 24  1  1     0  0
 14 25  1  1     0  0
 26 12  1  0     0  0
 27 13  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
  7 17  1  0     0  0
  9 16  1  0     0  0
  5  3  1  0     0  0
  8 15  1  0     0  0
 28 35  2  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
 34 29  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.92081875395237

><pIC50 value against TTDC00263>
8.50445566245355

$$$$

  SciTegic01161211222D

 27 30  0  0  0  0            999 V2000
   -3.3828  -24.7919    0.0000 C   0  0
   -3.3840  -25.6203    0.0000 C   0  0
   -2.6704  -26.0337    0.0000 C   0  0
   -1.9503  -25.6198    0.0000 C   0  0
   -1.9535  -24.7879    0.0000 C   0  0
   -2.6724  -24.3788    0.0000 C   0  0
   -2.6762  -23.5530    0.0000 N   0  0
   -1.9630  -23.1367    0.0000 C   0  0
   -1.9668  -22.3109    0.0000 O   0  0
   -1.2459  -23.5463    0.0000 N   0  0
   -0.5327  -23.1301    0.0000 C   0  0
    0.1815  -23.5406    0.0000 C   0  0
    0.8942  -23.1250    0.0000 C   0  0
    0.8907  -22.2985    0.0000 C   0  0
    0.1687  -21.8891    0.0000 C   0  0
   -0.5411  -22.3069    0.0000 C   0  0
   -2.6717  -26.8559    0.0000 C   0  0
   -2.0050  -28.0139    0.0000 S   0  0
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   -2.8131  -28.1846    0.0000 C   0  0
   -3.2202  -27.4709    0.0000 C   0  0
   -4.0401  -27.4676    0.0000 C   0  0
   -4.4537  -28.1773    0.0000 N   0  0
   -4.0416  -28.8918    0.0000 C   0  0
   -3.2231  -28.8915    0.0000 N   0  0
   -4.4500  -26.7507    0.0000 N   0  0
    1.6111  -23.5349    0.0000 C   0  0
  1  2  2  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 13 27  1  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00263>
8.52287874528034

$$$$

  Mrv0541 04051115152D          

 45 50  0  0  0  0            999 V2000
   -5.7313   -2.6053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    2.7572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7313   -3.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    3.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2712    4.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 45  2  0  0  0  0
  8 45  1  0  0  0  0
  6  7  1  0  0  0  0
  8  4  2  0  0  0  0
  5  6  2  0  0  0  0
  4  5  1  0  0  0  0
 44  4  1  0  0  0  0
 42 41  1  0  0  0  0
  9 44  1  0  0  0  0
  9 41  1  0  0  0  0
 39 41  1  0  0  0  0
  9  2  2  0  0  0  0
 39 40  2  0  0  0  0
 43  2  1  0  0  0  0
 38 39  1  0  0  0  0
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 17 32  2  0  0  0  0
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 29 28  1  0  0  0  0
 16 30  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 15  2  0  0  0  0
 15 26  1  0  0  0  0
 15 25  1  0  0  0  0
 24 25  1  0  0  0  0
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 23 22  1  0  0  0  0
 22  1  1  0  0  0  0
 18  1  1  0  0  0  0
 18 19  1  0  0  0  0
  3  1  1  0  0  0  0
 19 20  1  0  0  0  0
 21  3  1  0  0  0  0
 21 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.37468754903833

><pIC50 value against TTDC00263>
7.43179827593301

$$$$

          11290715552D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -3.9306  -10.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9318  -11.2398    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2169  -11.6527    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2187   -9.9997    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5034  -10.4088    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4985  -11.2399    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.4395  -10.5578    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4417   -9.7300    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2298   -9.4764    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7145  -10.1475    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2261  -10.8159    0.0000 C   0  0  0  0  0  0           0  0  0
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   -4.6466  -11.6518    0.0000 C   0  0  0  0  0  0           0  0  0
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   -5.3812  -13.7000    0.0000 C   0  0  0  0  0  0           0  0  0
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 11  5  1  0     0  0
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  1  2  2  0     0  0
  5  4  2  0     0  0
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 16 17  1  0     0  0
 17 18  1  0     0  0
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  9 10  1  0     0  0
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 13 22  2  0     0  0
  4  1  1  0     0  0
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 22 23  1  0     0  0
 23 24  1  0     0  0
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 12  8  1  0     0  0
 26 27  3  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  8 13  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
  2 14  1  0     0  0
 30 31  2  0     0  0
  6  7  1  0     0  0
 31 32  1  0     0  0
 14 15  1  0     0  0
 32 33  2  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
  7 12  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDC00263>
8.09691001300806

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -2.6056    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6068    0.8227    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8919    0.4098    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.1781    0.8226    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3876    0.5660    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3881    1.9107    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1020    1.2347    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8963    1.4919    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8971    2.3268    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1034    2.5855    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5654    1.0070    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5646    0.1820    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3490   -0.0737    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8346    0.5932    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3503    1.2611    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8917   -0.4152    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6061   -0.8279    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6059   -1.6529    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6596    0.5924    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4833    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3083    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7208   -0.1186    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5458   -0.1186    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9555   -0.8337    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7797   -0.8341    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1930   -0.1191    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7761    0.5978    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9532    0.5946    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3207   -0.4156    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3209    0.4094    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0350   -0.8283    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7496   -0.4160    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 16 21  1  0     0  0
  5  6  1  0     0  0
 21 22  3  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  6  7  1  0     0  0
 19 31  1  0     0  0
  7  9  1  0     0  0
 31 32  2  0     0  0
  8  5  1  0     0  0
 31 33  1  0     0  0
 14 15  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDC00263>
6.72124639904717

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.8267  -13.6322    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5426  -13.2191    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5398  -12.3890    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8249  -11.9802    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1123  -13.2195    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1089  -12.3911    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3199  -12.1384    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8357  -12.8106    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3254  -13.4787    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0620  -11.3552    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8223  -11.1600    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375  -10.7478    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5372   -9.9241    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8224   -9.5116    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1063   -9.9289    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1101  -10.7512    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8206   -8.6871    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5337   -8.2732    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5319   -7.4487    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2487   -8.6840    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9618   -8.2702    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6769   -8.6827    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3896   -8.2696    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3883   -7.4442    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6683   -7.0337    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9586   -7.4491    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6637   -6.2091    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0739  -14.2639    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  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
  4 11  1  0     0  0
  6  7  1  0     0  0
 14 17  1  0     0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 18 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  5  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  2  3  1  0     0  0
  9 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.74472749489669

><pIC50 value against TTDC00263>
8.69897000433602

$$$$

  SciTegic01161211222D

 41 45  0  0  0  0            999 V2000
    4.8944   -5.2208    0.0000 C   0  0
    4.8932   -6.0482    0.0000 C   0  0
    5.6081   -6.4610    0.0000 C   0  0
    5.6063   -4.8080    0.0000 C   0  0
    6.3216   -5.2172    0.0000 C   0  0
    6.3224   -6.0440    0.0000 C   0  0
    7.0377   -6.4550    0.0000 N   0  0
    7.7527   -6.0402    0.0000 C   0  0
    7.7480   -5.2102    0.0000 N   0  0
    7.0321   -4.8030    0.0000 C   0  0
    7.0277   -3.9780    0.0000 N   0  0
    7.7404   -3.5672    0.0000 C   0  0
    7.7381   -2.7458    0.0000 C   0  0
    7.0232   -2.3332    0.0000 N   0  0
    6.3091   -2.7483    0.0000 C   0  0
    6.3099   -3.5759    0.0000 C   0  0
    7.0220   -1.5082    0.0000 C   0  0
    7.7358   -1.0946    0.0000 N   0  0
    6.3069   -1.0968    0.0000 O   0  0
    8.4509   -1.5060    0.0000 C   0  0
    8.4485   -2.3303    0.0000 C   0  0
    9.1627   -2.7416    0.0000 C   0  0
    9.8776   -2.3279    0.0000 C   0  0
    9.8736   -1.4987    0.0000 C   0  0
    9.1588   -1.0911    0.0000 C   0  0
   10.5932   -2.7384    0.0000 O   0  0
   11.3065   -2.3239    0.0000 C   0  0
   12.0221   -2.7343    0.0000 C   0  0
   11.3041   -1.4989    0.0000 C   0  0
    4.1798   -4.8085    0.0000 O   0  0
    3.4655   -5.2211    0.0000 C   0  0
    4.1792   -6.4583    0.0000 O   0  0
    3.4667   -6.0458    0.0000 C   0  0
    2.7542   -6.4583    0.0000 C   0  0
    2.0417   -6.0458    0.0000 C   0  0
    1.3292   -6.4583    0.0000 N   0  0
    0.6158   -6.0453    0.0000 C   0  0
   -0.0945   -6.4543    0.0000 C   0  0
   -0.0978   -7.2780    0.0000 C   0  0
    0.6155   -7.6910    0.0000 C   0  0
    1.3321   -7.2803    0.0000 C   0  0
  4  1  1  0
 18 20  1  0
  9 10  2  0
 20 21  2  0
 10  5  1  0
 21 22  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 25 20  1  0
  2  3  1  0
 23 26  1  0
  5  6  1  0
 26 27  1  0
  3  6  2  0
 27 28  1  0
  6  7  1  0
 27 29  1  0
  1  2  2  0
  1 30  1  0
 11 16  1  0
 30 31  1  0
 12 13  1  0
  2 32  1  0
 13 14  1  0
 32 33  1  0
 14 15  1  0
 33 34  1  0
 15 16  1  0
 34 35  1  0
  7  8  2  0
 35 36  1  0
 36 37  1  0
 14 17  1  0
  5  4  2  0
 17 18  1  0
  8  9  1  0
 17 19  2  0
 36 41  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END

><pIC50 value against TTDS00008>
5.68402965454308

><pIC50 value against TTDC00263>
5.46470587995723

$$$$

  SciTegic06011109532D

 25 26  0  0  0  0            999 V2000
    9.8522    1.9847    0.0000 C   0  0
    9.8511    1.1575    0.0000 C   0  0
   10.5654    0.7447    0.0000 C   0  0
   11.2813    1.1580    0.0000 C   0  0
   11.2786    1.9882    0.0000 C   0  0
   10.5637    2.3975    0.0000 C   0  0
   11.9917    2.4030    0.0000 N   0  0
   12.7076    1.9929    0.0000 C   0  0
   13.4207    2.4079    0.0000 N   0  0
   12.7104    1.1679    0.0000 O   0  0
   10.5615    3.2225    0.0000 Cl  0  0
    9.1362    0.7456    0.0000 O   0  0
    9.1356   -0.0794    0.0000 C   0  0
    8.4187   -0.4868    0.0000 C   0  0
    8.4176   -1.3110    0.0000 C   0  0
    9.1323   -1.7250    0.0000 N   0  0
    9.8495   -1.3087    0.0000 C   0  0
    9.8471   -0.4858    0.0000 N   0  0
    7.7026   -1.7225    0.0000 N   0  0
    7.7059   -0.0714    0.0000 C   0  0
    6.9897   -0.4810    0.0000 N   0  0
    6.2769   -0.0656    0.0000 O   0  0
    5.5608   -0.4752    0.0000 C   0  0
   14.1365    1.9978    0.0000 C   0  0
   14.8496    2.4127    0.0000 C   0  0
  6  1  1  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
  7  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
 15 19  1  0
  4  5  1  0
 14 20  1  0
  8 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  5  6  2  0
  9 24  1  0
  2 12  1  0
 24 25  1  0
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDC00263>
6.20620961530918

$$$$

          08180812492D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00008>
7.74472749489669

><pIC50 value against TTDC00263>
7.39794000867204

$$$$

          11280715062D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    4.7375   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0167   -2.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7375   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2750   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2750   -2.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9958   -1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667    1.5625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3042   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.3042    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  9 15  1  0     0  0
 10  4  1  0     0  0
 11 29  1  0     0  0
 12  8  2  0     0  0
 13  9  2  0     0  0
 14  7  1  0     0  0
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 16  8  1  0     0  0
 17 24  2  0     0  0
 18  9  1  0     0  0
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 30 20  2  0     0  0
 31 20  1  0     0  0
 32 26  2  0     0  0
 33 27  2  0     0  0
  4  3  1  0     0  0
 17 25  1  0     0  0
 32 33  1  0     0  0
 11 28  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDC00263>
5.90657831483776

$$$$

  SciTegic01161211243D

 43 47  0  0  0  0            999 V2000
   10.8194    1.8125    0.0000 C   0  0
   10.8182    0.9852    0.0000 C   0  0
   11.5331    0.5723    0.0000 C   0  0
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   12.9659   -0.2507    0.0000 O   0  0
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   15.8153    0.5847    0.0000 C   0  0
   15.1005    0.9923    0.0000 C   0  0
   16.5277    1.0009    0.0000 C   0  0
   17.2375    1.4208    0.0000 F   0  0
   16.9458    0.2897    0.0000 F   0  0
   16.1098    1.7122    0.0000 F   0  0
    9.3893    0.9863    0.0000 C   0  0
    9.3900    1.8113    0.0000 O   0  0
    8.6745    0.5744    0.0000 C   0  0
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    7.2468    0.5784    0.0000 N   0  0
    7.2457   -0.2475    0.0000 C   0  0
    7.9649   -0.6604    0.0000 C   0  0
    8.6763   -0.2468    0.0000 C   0  0
    7.9689   -1.4869    0.0000 C   0  0
    7.3028   -1.9736    0.0000 S   0  0
    7.5599   -2.7576    0.0000 C   0  0
    8.3850   -2.7553    0.0000 C   0  0
    8.6376   -1.9700    0.0000 C   0  0
   16.5349   -0.6550    0.0000 C   0  0
   16.5373   -1.4800    0.0000 N   0  0
   15.8208   -1.8891    0.0000 C   0  0
   15.8212   -2.7105    0.0000 C   0  0
   16.5350   -3.1248    0.0000 N   0  0
   17.2501   -2.7114    0.0000 C   0  0
   17.2514   -1.8838    0.0000 C   0  0
   16.5343   -3.9498    0.0000 C   0  0
   15.8195   -4.3616    0.0000 C   0  0
 18 21  1  0
  2  3  1  0
  7 22  1  0
  9 11  1  0
 22 23  2  0
  5  6  2  0
 22 24  1  0
 11 12  1  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
 30 31  1  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  1  8  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 30  2  0
 28 30  1  0
 16 17  2  0
 15 35  1  0
 17 12  1  0
 35 36  1  0
 36 37  1  0
 16 18  1  0
  4  9  1  0
 18 19  1  0
  4  5  1  0
 36 41  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 18 20  1  0
 39 42  1  0
  9 10  2  0
 42 43  1  0
M  END

><pIC50 value against TTDS00008>
6.30102999566398

><pIC50 value against TTDC00263>
6.30102999566398

$$$$

  SciTegic04301217482D

 32 35  0  0  0  0            999 V2000
   -2.6264  -22.7125    0.0000 C   0  0
   -2.6276  -23.5398    0.0000 C   0  0
   -1.9128  -23.9527    0.0000 C   0  0
   -1.1963  -23.5394    0.0000 C   0  0
   -1.1992  -22.7088    0.0000 C   0  0
   -1.9146  -22.2997    0.0000 C   0  0
   -0.4812  -23.9507    0.0000 N   0  0
    0.2326  -23.5371    0.0000 C   0  0
    0.9444  -23.9489    0.0000 N   0  0
    0.9367  -22.2989    0.0000 N   0  0
    0.2263  -22.7142    0.0000 C   0  0
    1.6569  -22.7101    0.0000 C   0  0
    1.6558  -23.5357    0.0000 C   0  0
    2.3690  -23.9476    0.0000 C   0  0
    3.0839  -23.5351    0.0000 C   0  0
    3.0810  -22.7064    0.0000 C   0  0
    2.3671  -22.2982    0.0000 C   0  0
    3.7938  -22.2912    0.0000 O   0  0
    4.5099  -22.7009    0.0000 C   0  0
    4.5087  -23.5261    0.0000 C   0  0
    5.2239  -23.9358    0.0000 C   0  0
    5.9378  -23.5205    0.0000 N   0  0
    5.9320  -22.6912    0.0000 C   0  0
    5.2162  -22.2853    0.0000 C   0  0
    6.6434  -22.2735    0.0000 C   0  0
    7.3609  -22.6807    0.0000 N   0  0
    6.6373  -21.4485    0.0000 O   0  0
    7.3669  -23.5057    0.0000 C   0  0
   -3.3424  -23.9518    0.0000 C   0  0
   -4.0565  -23.5387    0.0000 C   0  0
   -3.3430  -24.7768    0.0000 C   0  0
   -4.0625  -24.3583    0.0000 C   0  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
 16 18  1  0
  8  9  2  0
 18 19  1  0
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 19 20  2  0
  4  5  1  0
 20 21  1  0
 12 10  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 24 19  1  0
 11  8  1  0
 23 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 25 27  2  0
 12 13  1  0
 26 28  1  0
  1  2  2  0
  2 29  1  0
 13 14  2  0
 29 30  1  0
  4  7  1  0
 29 31  1  0
 14 15  1  0
 29 32  1  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDC00263>
6

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDS00008>
7.34678748622466

><pIC50 value against TTDC00263>
7.24412514432751

$$$$

  CDK    9/16/09,9:57

 35 39  0  0  0  0  0  0  0  0999 V2000
    5.8236    0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8247    0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957    0.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3985    0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1128   -0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964    2.1855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    2.3557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    1.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308    1.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2497   -1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2481   -4.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9630   -5.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6800   -4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6770   -3.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346   -5.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206   -4.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079   -5.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8171   -6.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359   -6.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0 
  4  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  8  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 16 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
 11  7  1  0  0  0  0 
 21 23  1  0  0  0  0 
  4  7  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  6  2  0  0  0  0 
 24 25  2  0  0  0  0 
 10 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  6  1  1  0  0  0  0 
 26 27  2  0  0  0  0 
  6 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  7  8  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 30 31  1  0  0  0  0 
  1 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
 30 35  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 26 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.22184874961636

><pIC50 value against TTDC00263>
6.15490195998574

$$$$

  SciTegic04301217482D

 32 35  0  0  0  0            999 V2000
    9.1236  -12.4916    0.0000 C   0  0
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    9.8372  -13.7319    0.0000 C   0  0
   10.5537  -13.3185    0.0000 C   0  0
   10.5508  -12.4880    0.0000 C   0  0
    9.8354  -12.0789    0.0000 C   0  0
   11.2688  -13.7299    0.0000 N   0  0
   11.9826  -13.3163    0.0000 C   0  0
   12.6944  -13.7281    0.0000 N   0  0
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   13.4069  -12.4893    0.0000 C   0  0
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   14.1190  -13.7268    0.0000 C   0  0
   14.8339  -13.3143    0.0000 C   0  0
   14.8310  -12.4856    0.0000 C   0  0
   14.1171  -12.0774    0.0000 C   0  0
   15.5438  -12.0703    0.0000 O   0  0
   16.2599  -12.4801    0.0000 C   0  0
   16.2587  -13.3053    0.0000 C   0  0
   16.9739  -13.7149    0.0000 C   0  0
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   17.6820  -12.4704    0.0000 C   0  0
   16.9662  -12.0644    0.0000 C   0  0
   18.3934  -12.0526    0.0000 C   0  0
   19.1109  -12.4599    0.0000 N   0  0
   18.3873  -11.2277    0.0000 O   0  0
   19.1169  -13.2849    0.0000 C   0  0
    8.4076  -13.7309    0.0000 C   0  0
    7.6935  -13.3179    0.0000 C   0  0
    8.4070  -14.5559    0.0000 C   0  0
    7.6875  -14.1375    0.0000 C   0  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
 16 18  1  0
  8  9  2  0
 18 19  1  0
  9 13  1  0
 19 20  2  0
  4  5  1  0
 20 21  1  0
 12 10  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 24 19  1  0
 11  8  1  0
 23 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 25 27  2  0
 12 13  1  0
 26 28  1  0
  1  2  2  0
  2 29  1  0
 13 14  2  0
 29 30  1  0
  4  7  1  0
 29 31  1  0
 14 15  1  0
 29 32  1  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDC00263>
6

$$$$

          05080814032D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00263>
7.34678748622466

$$$$

          11290715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDC00263>
8.04575749056067

$$$$

          08180812492D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDC00263>
7.56863623584101

$$$$

  SciTegic12111210002D

 32 34  0  0  0  0            999 V2000
    0.1958    4.8792    0.0000 C   0  0
    0.1958    5.7042    0.0000 C   0  0
   -1.2333    2.4083    0.0000 C   0  0
   -0.5208   -3.7792    0.0000 C   0  0
   -0.5208   -2.9542    0.0000 C   0  0
   -1.2333    3.2333    0.0000 N   0  0
   -1.2333   -2.5417    0.0000 C   0  0
    0.9083    4.4667    0.0000 C   0  0
   -1.9500    1.9958    0.0000 N   0  0
   -0.5208    4.4667    0.0000 C   0  0
    0.1958   -2.5417    0.0000 N   0  0
   -1.2333   -1.7167    0.0000 C   0  0
   -0.5208    3.6458    0.0000 C   0  0
   -0.5208    1.9958    0.0000 O   0  0
    0.1958   -4.1917    0.0000 O   0  0
   -1.9500   -1.3042    0.0000 O   0  0
    1.0208    5.7042    0.0000 F   0  0
    0.1958    6.5292    0.0000 F   0  0
   -0.6292    5.7042    0.0000 F   0  0
    0.9083    3.6458    0.0000 C   0  0
   -1.2333   -4.1917    0.0000 N   0  0
   -1.9500    1.1708    0.0000 C   0  0
   -1.9500   -0.4792    0.0000 C   0  0
    0.1958   -1.7167    0.0000 C   0  0
    0.1958    3.2333    0.0000 C   0  0
    1.6250    4.8792    0.0000 Cl  0  0
   -0.5208   -1.3042    0.0000 C   0  0
   -1.2333    0.7583    0.0000 C   0  0
   -2.6625    0.7583    0.0000 C   0  0
   -1.2333   -0.0667    0.0000 C   0  0
   -2.6625   -0.0667    0.0000 C   0  0
   -1.2333   -5.0167    0.0000 C   0  0
  2  1  1  0
  3  6  1  0
  4  5  1  0
  5  7  2  0
  6 13  1  0
  7 12  1  0
  8  1  1  0
  9  3  1  0
 10  1  2  0
 11 24  2  0
 12 16  1  0
 13 10  1  0
 14  3  2  0
 15  4  2  0
 16 23  1  0
 17  2  1  0
 18  2  1  0
 19  2  1  0
 20  8  2  0
 21  4  1  0
 22  9  1  0
 23 30  1  0
 24 27  1  0
 25 13  2  0
 26  8  1  0
 27 12  2  0
 28 22  1  0
 29 22  2  0
 30 28  2  0
 31 29  1  0
 32 21  1  0
 25 20  1  0
 23 31  2  0
  5 11  1  0
M  END

><pIC50 value against TTDS00008>
10.6777807052661

><pIC50 value against TTDC00263>
7.72124639904717

$$$$

  SciTegic04301217482D

 32 35  0  0  0  0            999 V2000
   10.9902  -22.0916    0.0000 C   0  0
   10.9891  -22.9190    0.0000 C   0  0
   11.7039  -23.3319    0.0000 C   0  0
   12.4203  -22.9185    0.0000 C   0  0
   12.4175  -22.0880    0.0000 C   0  0
   11.7021  -21.6789    0.0000 C   0  0
   13.1355  -23.3299    0.0000 N   0  0
   13.8493  -22.9163    0.0000 C   0  0
   14.5610  -23.3281    0.0000 N   0  0
   14.5534  -21.6781    0.0000 C   0  0
   13.8430  -22.0934    0.0000 C   0  0
   15.2735  -22.0893    0.0000 C   0  0
   15.2724  -22.9148    0.0000 C   0  0
   15.9857  -23.3268    0.0000 C   0  0
   16.7005  -22.9143    0.0000 C   0  0
   16.6976  -22.0856    0.0000 C   0  0
   15.9838  -21.6774    0.0000 C   0  0
   17.4105  -21.6703    0.0000 O   0  0
   18.1266  -22.0801    0.0000 C   0  0
   18.1254  -22.9053    0.0000 C   0  0
   18.8406  -23.3149    0.0000 C   0  0
   19.5545  -22.8996    0.0000 N   0  0
   19.5486  -22.0704    0.0000 C   0  0
   18.8329  -21.6644    0.0000 C   0  0
   20.2600  -21.6526    0.0000 C   0  0
   20.9775  -22.0599    0.0000 N   0  0
   20.2540  -20.8277    0.0000 O   0  0
   20.9836  -22.8849    0.0000 C   0  0
   10.2743  -23.3309    0.0000 C   0  0
    9.5601  -22.9179    0.0000 C   0  0
   10.2736  -24.1559    0.0000 C   0  0
    9.5542  -23.7375    0.0000 C   0  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
 16 18  1  0
  8  9  2  0
 18 19  1  0
  9 13  1  0
 19 20  2  0
  4  5  1  0
 20 21  1  0
 12 10  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 24 19  1  0
 11  8  1  0
 23 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 25 27  2  0
 12 13  1  0
 26 28  1  0
  1  2  2  0
  2 29  1  0
 13 14  2  0
 29 30  1  0
  4  7  1  0
 29 31  1  0
 14 15  1  0
 29 32  1  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDC00263>
6

$$$$

  CDK    12/20/10,14:45

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

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDC00263>
6

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00263>
8.52287874528034

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -1.0223  -22.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0234  -22.8773    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3086  -23.2902    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3104  -21.6372    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4050  -22.0463    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4052  -22.8774    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1957  -23.1340    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1953  -21.7893    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6853  -22.4653    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4796  -22.2081    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4805  -21.3732    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6867  -21.1145    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1488  -22.6930    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1479  -23.5180    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9323  -23.7737    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4180  -23.1068    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9337  -22.4389    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3084  -24.1152    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0227  -24.5279    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7373  -24.1156    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0225  -25.3529    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2430  -23.1076    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667  -23.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917  -23.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042  -23.8186    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292  -23.8186    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5388  -24.5337    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3630  -24.5341    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7764  -23.8191    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3594  -23.1022    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5366  -23.1054    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4517  -24.5283    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1663  -24.1160    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8806  -24.5287    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5952  -24.1164    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3096  -24.5291    0.0000 C   0  0  0  0  0  0           0  0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  5  6  1  0     0  0
 16 22  1  0     0  0
 22 23  3  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
 12  8  2  0     0  0
 26 27  2  0     0  0
 13 14  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
  7  9  1  0     0  0
 20 32  1  0     0  0
  8  5  1  0     0  0
 32 33  1  0     0  0
 14 15  1  0     0  0
 33 34  1  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.56863623584101

><pIC50 value against TTDC00263>
5.89585444944599

$$$$

  Mrv0541 04051115152D          

 30 33  0  0  0  0            999 V2000
    2.6794   -3.9655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -3.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -3.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -3.9655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -4.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -1.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -1.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336    0.1595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.6655    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    1.6116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105    1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626    1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    1.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    2.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    2.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    3.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    4.3085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    3.7788    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120    3.2690    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  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
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.45222529461218

><pIC50 value against TTDC00263>
7.14874165128093

$$$$

  SciTegic          2D

 33 36  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0
    2.7845    0.6979    0.0000 O   0  0
    2.0701    1.1104    0.0000 C   0  0
    1.3556    0.6979    0.0000 C   0  0
    0.6411    1.1104    0.0000 C   0  0
   -0.1435    0.8555    0.0000 N   0  0
   -0.6284    1.5229    0.0000 C   0  0
   -0.1435    2.1904    0.0000 N   0  0
   -0.3984    2.9750    0.0000 C   0  0
   -1.1831    3.2299    0.0000 C   0  0
   -1.1831    4.0549    0.0000 C   0  0
   -1.8505    4.5399    0.0000 O   0  0
   -2.6042    4.2043    0.0000 C   0  0
   -3.2716    4.6892    0.0000 C   0  0
   -4.0253    4.3537    0.0000 C   0  0
   -4.6927    4.8386    0.0000 C   0  0
   -4.6065    5.6591    0.0000 C   0  0
   -3.8528    5.9946    0.0000 C   0  0
   -3.1854    5.5097    0.0000 C   0  0
   -2.4317    5.8453    0.0000 C   0  0
   -1.6780    6.1808    0.0000 F   0  0
   -2.0962    5.0916    0.0000 F   0  0
   -2.7673    6.5989    0.0000 F   0  0
   -0.3984    4.3099    0.0000 C   0  0
    0.0865    3.6424    0.0000 S   0  0
   -0.1435    5.0945    0.0000 C   0  0
    0.6635    5.2660    0.0000 N   0  0
   -0.6955    5.7076    0.0000 O   0  0
    0.6411    1.9354    0.0000 C   0  0
    1.3556    2.3479    0.0000 C   0  0
    2.0701    1.9354    0.0000 C   0  0
    2.7845    2.3479    0.0000 O   0  0
    3.4990    1.9354    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 11 24  2  0
 24 25  1  0
  9 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
  8 29  1  0
  5 29  1  0
 29 30  2  0
 30 31  1  0
  3 31  2  0
 31 32  1  0
 32 33  1  0
M  END

><pIC50 value against TTDS00008>
6.44369749923271

><pIC50 value against TTDC00263>
6.20760831050175

$$$$

          11280715422D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00008>
7.30980391997149

><pIC50 value against TTDC00263>
5.36653154442041

$$$$

          11280715342D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.9417   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -7.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6250   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6625   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -9.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0542   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792  -10.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -8.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 11  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10  1  2  0     0  0
 11 12  1  0     0  0
 12  4  1  0     0  0
 13 24  2  0     0  0
 14  6  2  0     0  0
 15  3  2  0     0  0
 16  8  1  0     0  0
 17  2  2  0     0  0
 18  9  2  0     0  0
 19 16  1  0     0  0
 20 22  2  0     0  0
 21  6  1  0     0  0
 22 25  1  0     0  0
 23 28  2  0     0  0
 24 29  1  0     0  0
 25 12  2  0     0  0
 26  7  2  0     0  0
 27 14  1  0     0  0
 28 19  1  0     0  0
 29 19  2  0     0  0
 30 17  1  0     0  0
 31 21  2  0     0  0
 32 30  2  0     0  0
 33 31  1  0     0  0
 32 26  1  0     0  0
  5 20  1  0     0  0
 13 23  1  0     0  0
 14 18  1  0     0  0
 33 27  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.93554201077308

><pIC50 value against TTDC00263>
7.00436480540245

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   19.4076  -11.0060    0.0000 N   0  0  0  0  0  0           0  0  0
   20.1236  -10.5929    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1208   -9.7628    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4058   -9.3537    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6931  -10.5934    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6897   -9.7649    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9007   -9.5120    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4164  -10.1843    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9062  -10.8525    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6427   -8.7287    0.0000 N   0  0  0  0  0  0           0  0  0
   19.4032   -8.5335    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1185   -8.1213    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1182   -7.2974    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4033   -6.8849    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6871   -7.3022    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6909   -8.1247    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4015   -6.0602    0.0000 N   0  0  0  0  0  0           0  0  0
   20.1147   -5.6464    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1129   -4.8218    0.0000 O   0  0  0  0  0  0           0  0  0
   20.8298   -6.0571    0.0000 N   0  0  0  0  0  0           0  0  0
   21.5430   -5.6433    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2582   -6.0558    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9709   -5.6427    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9696   -4.8172    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2496   -4.4066    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5398   -4.8221    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2450   -3.5820    0.0000 C   0  0  3  0  0  0           0  0  0
   22.2399   -2.7570    0.0000 F   0  0  0  0  0  0           0  0  0
   23.0696   -3.5772    0.0000 F   0  0  0  0  0  0           0  0  0
   21.4204   -3.5872    0.0000 F   0  0  0  0  0  0           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
  4 11  1  0     0  0
  6  7  1  0     0  0
 14 17  1  0     0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 18 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  5  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 27 29  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.76955107862173

><pIC50 value against TTDC00263>
8.52287874528034

$$$$
