
  SciTegic12131016252D

 24 26  0  0  0  0            999 V2000
    7.6027  -12.1916    0.0000 N   0  0
    7.6016  -13.0190    0.0000 C   0  0
    8.3164  -13.4319    0.0000 N   0  0
    8.3146  -11.7789    0.0000 C   0  0
    9.0300  -12.1880    0.0000 C   0  0
    9.0302  -13.0190    0.0000 C   0  0
    9.8215  -13.2739    0.0000 N   0  0
   10.3090  -12.6031    0.0000 N   0  0
    9.8203  -11.9310    0.0000 C   0  0
   10.2304  -11.2178    0.0000 C   0  0
   11.0565  -11.2176    0.0000 C   0  0
   11.4675  -10.5031    0.0000 C   0  0
   11.0536   -9.7885    0.0000 C   0  0
   10.2243   -9.7928    0.0000 C   0  0
    9.8170  -10.5078    0.0000 C   0  0
    8.3121  -10.9539    0.0000 N   0  0
   12.2925  -10.5019    0.0000 O   0  0
   11.4638   -9.0727    0.0000 O   0  0
   12.2887   -9.0700    0.0000 C   0  0
   12.7061  -11.2158    0.0000 C   0  0
   10.2329  -13.9890    0.0000 C   0  0
   11.0579  -13.9903    0.0000 C   0  0
   13.5311  -11.2146    0.0000 C   0  0
   11.4693  -14.7054    0.0000 O   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 20 23  1  0
 22 24  1  0
M  END

><pIC50 value against TTDR00538>
5.09636748391576

><pIC50 value against TTDS00247>
5.0087739243075

$$$$

  Mrv0541 04051115152D          

 23 26  0  0  0  0            999 V2000
   -2.3769   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -2.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209   -1.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -1.0503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -0.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953    0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363    0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    1.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    1.4202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 13  5  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 23 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  2  0  0  0  0
 16 21  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END

><pIC50 value against TTDR00538>
6.21467016498923

><pIC50 value against TTDS00247>
6.61978875828839

$$$$

  SciTegic12131016252D

 25 29  0  0  0  0            999 V2000
    0.2611  -24.9583    0.0000 N   0  0
    0.2599  -25.7857    0.0000 C   0  0
    0.9747  -26.1985    0.0000 N   0  0
    0.9729  -24.5455    0.0000 C   0  0
    1.6883  -24.9547    0.0000 C   0  0
    1.6886  -25.7857    0.0000 C   0  0
    2.4810  -26.0401    0.0000 N   0  0
    2.9674  -25.3698    0.0000 N   0  0
    2.4786  -24.6977    0.0000 C   0  0
    2.8887  -23.9845    0.0000 C   0  0
    3.7149  -23.9842    0.0000 C   0  0
    2.8827  -22.5594    0.0000 C   0  0
    2.4754  -23.2744    0.0000 C   0  0
    0.9705  -23.7205    0.0000 N   0  0
    3.7107  -22.5547    0.0000 C   0  0
    4.1225  -23.2708    0.0000 C   0  0
    4.9467  -23.2713    0.0000 C   0  0
    5.3601  -22.5563    0.0000 C   0  0
    4.9432  -21.8394    0.0000 C   0  0
    4.1204  -21.8425    0.0000 N   0  0
    2.7406  -26.8262    0.0000 C   0  0
    2.2571  -27.4947    0.0000 C   0  0
    2.7434  -28.1611    0.0000 C   0  0
    3.5275  -27.9045    0.0000 C   0  0
    3.5257  -27.0795    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
 21 22  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  7 21  1  0
M  END

><pIC50 value against TTDR00538>
5.67778070526608

><pIC50 value against TTDS00247>
6.09151498112135

$$$$

  SciTegic01161211233D

 39 43  0  0  0  0            999 V2000
   18.4372   -0.9277    0.0000 N   0  0
   19.1537   -0.5144    0.0000 C   0  0
   19.1508    0.3162    0.0000 C   0  0
   18.4354    0.7253    0.0000 C   0  0
   17.7224   -0.5148    0.0000 C   0  0
   17.7247    0.3107    0.0000 C   0  0
   17.0120    0.7237    0.0000 C   0  0
   16.2966    0.3123    0.0000 C   0  0
   16.2983   -0.5165    0.0000 C   0  0
   17.0115   -0.9257    0.0000 C   0  0
   19.8615    0.7326    0.0000 C   0  0
   20.5744    1.1477    0.0000 N   0  0
   18.4319    1.5503    0.0000 N   0  0
   19.1446    1.9659    0.0000 C   0  0
   19.8603    1.5550    0.0000 C   0  0
   20.5725    1.9698    0.0000 C   0  0
   20.5694    2.7957    0.0000 C   0  0
   19.8482    3.2049    0.0000 C   0  0
   19.1389    2.7877    0.0000 C   0  0
   21.2816    3.2122    0.0000 S   0  0
   21.9983    2.8037    0.0000 C   0  0
   22.0848    1.9861    0.0000 N   0  0
   22.8927    1.8191    0.0000 C   0  0
   23.3012    2.5359    0.0000 C   0  0
   22.7457    3.1458    0.0000 N   0  0
   22.9107    3.9541    0.0000 C   0  0
   19.8417    4.0367    0.0000 Cl  0  0
   15.5848   -0.9307    0.0000 C   0  0
   14.8693   -0.5199    0.0000 C   0  0
   14.1558   -0.9340    0.0000 C   0  0
   13.4404   -0.5232    0.0000 C   0  0
   12.7269   -0.9374    0.0000 N   0  0
   12.0165   -0.5249    0.0000 C   0  0
   11.3052   -0.9356    0.0000 C   0  0
   11.3029   -1.7609    0.0000 N   0  0
   12.0182   -2.1739    0.0000 C   0  0
   12.7358   -1.7616    0.0000 C   0  0
   10.5878   -2.1724    0.0000 C   0  0
    9.8739   -1.7589    0.0000 C   0  0
 18 19  2  0
 19 14  1  0
  4  6  1  0
 17 20  1  0
  9 10  1  0
 20 21  1  0
 21 22  2  0
 10  5  2  0
  1  2  2  0
  5  1  1  0
 11 12  3  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  3 11  1  0
 25 26  1  0
  5  6  1  0
 18 27  1  0
  4 13  1  0
  9 28  1  0
  2  3  1  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  2  0
 30 31  1  0
 14 15  2  0
 31 32  1  0
 32 33  1  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
  3  4  2  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 17 18  1  0
 35 38  1  0
  8  9  2  0
 38 39  1  0
M  END

><pIC50 value against TTDR00538>
8

><pIC50 value against TTDS00247>
7.25963731050576

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   13.9777  -12.0000    0.0000 N   0  0
   13.9766  -12.8273    0.0000 C   0  0
   14.6914  -13.2402    0.0000 N   0  0
   14.6896  -11.5872    0.0000 C   0  0
   15.4050  -11.9963    0.0000 C   0  0
   15.4052  -12.8274    0.0000 C   0  0
   16.1957  -13.0832    0.0000 N   0  0
   16.6840  -12.4115    0.0000 N   0  0
   16.1953  -11.7393    0.0000 C   0  0
   16.6054  -11.0262    0.0000 C   0  0
   17.4315  -11.0259    0.0000 C   0  0
   17.8425  -10.3115    0.0000 C   0  0
   17.4286   -9.5968    0.0000 C   0  0
   16.5993   -9.6011    0.0000 C   0  0
   16.1920  -10.3161    0.0000 C   0  0
   14.6871  -10.7622    0.0000 N   0  0
   17.8388   -8.8810    0.0000 Cl  0  0
   18.6675  -10.3103    0.0000 O   0  0
   16.4526  -13.8674    0.0000 C   0  0
   15.9680  -14.5351    0.0000 C   0  0
   16.4533  -15.2023    0.0000 C   0  0
   17.2378  -14.9469    0.0000 C   0  0
   17.2373  -14.1220    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDR00538>
7.17392519729917

><pIC50 value against TTDS00247>
9.92081875395237

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    0.9736  -11.5833    0.0000 N   0  0
    0.9724  -12.4107    0.0000 C   0  0
    1.6872  -12.8235    0.0000 N   0  0
    1.6854  -11.1705    0.0000 C   0  0
    2.4008  -11.5797    0.0000 C   0  0
    2.4011  -12.4107    0.0000 C   0  0
    3.1915  -12.6673    0.0000 N   0  0
    3.6799  -11.9948    0.0000 N   0  0
    3.1911  -11.3227    0.0000 C   0  0
    3.6012  -10.6095    0.0000 C   0  0
    4.4274  -10.6092    0.0000 C   0  0
    4.8384   -9.8948    0.0000 C   0  0
    4.4244   -9.1802    0.0000 C   0  0
    3.5952   -9.1844    0.0000 C   0  0
    3.1879   -9.8994    0.0000 C   0  0
    1.6830  -10.3455    0.0000 N   0  0
    4.8346   -8.4643    0.0000 F   0  0
    5.6634   -9.8936    0.0000 O   0  0
    3.4467  -13.4519    0.0000 C   0  0
    2.8948  -14.0651    0.0000 C   0  0
    4.2537  -13.6232    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDR00538>
5.85387196432176

><pIC50 value against TTDS00247>
8.16115090926274

$$$$

  SciTegic01161211263D

 37 42  0  0  0  0            999 V2000
   11.0726   -1.2963    0.0000 N   0  0
   11.7840   -0.8841    0.0000 C   0  0
   12.4974   -1.2945    0.0000 C   0  0
   13.2125   -0.8830    0.0000 C   0  0
   13.2117   -0.0557    0.0000 C   0  0
   12.4897    0.3582    0.0000 C   0  0
   11.7777   -0.0598    0.0000 C   0  0
   13.9291   -1.2933    0.0000 C   0  0
   14.0132   -2.1133    0.0000 N   0  0
   14.6812   -0.9564    0.0000 S   0  0
   15.2362   -1.5667    0.0000 C   0  0
   14.8224   -2.2822    0.0000 C   0  0
   15.2375   -2.9947    0.0000 C   0  0
   16.0624   -2.9931    0.0000 C   0  0
   16.4702   -2.2729    0.0000 C   0  0
   16.0568   -1.5632    0.0000 C   0  0
   10.3558   -0.8864    0.0000 C   0  0
   10.3604   -0.0565    0.0000 N   0  0
    8.9297   -0.0553    0.0000 N   0  0
    9.6477    0.3576    0.0000 C   0  0
    9.6495    1.1838    0.0000 N   0  0
   10.3666    1.5933    0.0000 C   0  0
   11.2658    2.5876    0.0000 N   0  0
   10.4567    2.4115    0.0000 N   0  0
   11.6770    1.8702    0.0000 C   0  0
   11.1229    1.2552    0.0000 C   0  0
   12.5030    1.8728    0.0000 C   0  0
    9.6463   -1.2971    0.0000 C   0  0
    8.9345   -0.8814    0.0000 C   0  0
    8.2187   -1.2864    0.0000 C   0  0
    8.2134   -2.1110    0.0000 C   0  0
    8.9299   -2.5289    0.0000 C   0  0
    9.6429   -2.1175    0.0000 C   0  0
    7.4954   -2.5230    0.0000 O   0  0
    6.7811   -2.1046    0.0000 C   0  0
    8.9280   -3.3552    0.0000 O   0  0
    8.2109   -3.7647    0.0000 C   0  0
 17 18  2  0
  8  9  2  0
 19 29  1  0
  4  5  2  0
 17 28  1  0
 18 20  1  0
 20 19  2  0
  9 12  1  0
 20 21  1  0
 11 10  1  0
 21 22  1  0
 10  8  1  0
  2  3  2  0
 22 26  1  0
 25 23  1  0
 23 24  1  0
 24 22  2  0
 25 26  2  0
  5  6  1  0
 11 12  2  0
  1  2  1  0
 25 27  1  0
 12 13  1  0
  6  7  2  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
  7  2  1  0
 30 31  1  0
 14 15  1  0
 31 32  2  0
  3  4  1  0
 32 33  1  0
 33 28  2  0
 15 16  2  0
 31 34  1  0
 16 11  1  0
 34 35  1  0
  4  8  1  0
 32 36  1  0
  1 17  1  0
 36 37  1  0
M  END

><pIC50 value against TTDR00538>
5.48148606012211

><pIC50 value against TTDS00247>
6.01772876696043

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    6.3631  -14.3890    0.0000 N   0  0
    6.3619  -15.2171    0.0000 C   0  0
    7.0775  -15.6304    0.0000 N   0  0
    7.0756  -13.9758    0.0000 C   0  0
    7.7917  -14.3853    0.0000 C   0  0
    7.7920  -15.2172    0.0000 C   0  0
    8.5852  -15.4719    0.0000 N   0  0
    9.0720  -14.8009    0.0000 N   0  0
    8.5828  -14.1281    0.0000 C   0  0
    8.9934  -13.4143    0.0000 C   0  0
    9.8203  -13.4140    0.0000 C   0  0
    8.9873  -11.9878    0.0000 C   0  0
    8.5796  -12.7035    0.0000 C   0  0
    7.0732  -13.1500    0.0000 N   0  0
    9.0071  -16.1818    0.0000 C   0  0
    8.6031  -16.9021    0.0000 C   0  0
    9.8328  -16.1714    0.0000 C   0  0
    9.8176  -11.9845    0.0000 C   0  0
   10.2283  -12.6999    0.0000 C   0  0
   11.0356  -12.5303    0.0000 N   0  0
   11.1238  -11.7100    0.0000 C   0  0
   10.3710  -11.3728    0.0000 C   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
M  END

><pIC50 value against TTDR00538>
6.65757731917779

><pIC50 value against TTDS00247>
7.3767507096021

$$$$

          11280714582D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    2.9250   -4.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -4.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0250   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1167   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -4.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -4.1417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8292   -1.0167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.6833   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  8  1  0     0  0
 15  8  2  0     0  0
 16  1  1  0     0  0
 17 15  1  0     0  0
 18 14  1  0     0  0
 19 12  1  0     0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 22 14  2  0     0  0
 23 19  2  0     0  0
 24 19  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
  7  6  1  0     0  0
  9 10  2  0     0  0
 22 20  1  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.10790539730952

><pIC50 value against TTDS00247>
7.79588001734407

$$$$

          11280715022D 1   1.00000     0.00000     0

 48 53  0     0  0            999 V2000
    6.9042   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -3.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9375   -3.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3542   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -2.6625    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3042   -3.0792    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9167   -1.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3625   -1.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3375   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8000   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3625   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8750   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8500   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14  1  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 12  1  0     0  0
 18 11  2  0     0  0
 19  8  1  0     0  0
 20  7  2  0     0  0
 21 10  2  0     0  0
 22  9  2  0     0  0
 23 27  1  0     0  0
 24 28  1  0     0  0
 25 19  2  0     0  0
 26 20  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 23  2  0     0  0
 31  5  1  0     0  0
 32  6  1  0     0  0
 33 17  2  0     0  0
 34 18  1  0     0  0
 35 15  1  0     0  0
 36 16  1  0     0  0
 37 24  1  0     0  0
 38 23  1  0     0  0
 39 36  1  0     0  0
 40 35  2  0     0  0
 41 35  1  0     0  0
 42 36  2  0     0  0
 43 40  1  0     0  0
 44 41  2  0     0  0
 45 42  1  0     0  0
 46 39  2  0     0  0
 47 44  1  0     0  0
 48 45  2  0     0  0
 12  8  2  0     0  0
 25 33  1  0     0  0
 11  7  1  0     0  0
 34 26  2  0     0  0
 46 48  1  0     0  0
 47 43  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.27572413039921

><pIC50 value against TTDS00247>
5.11350927482752

$$$$

          11280715262D 1   1.00000     0.00000     0

 37 44  0     1  0            999 V2000
    6.7167   -5.0500    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0667   -4.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1292   -4.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5292   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -4.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -5.0500    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5667   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -5.8750    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7667   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -6.2792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7500   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -7.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4292   -6.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -5.0500    0.0000 H   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  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8 11  2  0     0  0
  9  8  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14 13  1  0     0  0
 15  2  1  0     0  0
 16  3  1  0     0  0
 17  1  1  0     0  0
 18 15  2  0     0  0
 19 16  2  0     0  0
 20 21  1  0     0  0
 21 17  1  0     0  0
 22 12  2  0     0  0
 23 13  2  0     0  0
  1 24  1  6     0  0
 21 25  1  1     0  0
 17 26  1  1     0  0
 27 16  1  0     0  0
 28 15  1  0     0  0
 29 18  1  0     0  0
 30 19  1  0     0  0
 31 25  1  0     0  0
 32 26  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
 35 36  1  0     0  0
 36 27  2  0     0  0
  7 37  1  6     0  0
  7 20  1  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 10  9  2  0     0  0
 10 19  1  0     0  0
 34 29  2  0     0  0
 14 12  1  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.69897000433602

><pIC50 value against TTDS00247>
6.09691001300806

$$$$

  SciTegic12131016252D

 24 26  0  0  0  0            999 V2000
   14.5611    0.0167    0.0000 N   0  0
   14.5599   -0.8107    0.0000 C   0  0
   15.2747   -1.2235    0.0000 N   0  0
   15.2729    0.4295    0.0000 C   0  0
   15.9883    0.0203    0.0000 C   0  0
   15.9886   -0.8107    0.0000 C   0  0
   16.7791   -1.0665    0.0000 N   0  0
   17.2674   -0.3948    0.0000 N   0  0
   16.7786    0.2773    0.0000 C   0  0
   17.1887    0.9905    0.0000 C   0  0
   18.0149    0.9908    0.0000 C   0  0
   18.4259    1.7052    0.0000 C   0  0
   18.0119    2.4198    0.0000 C   0  0
   17.1827    2.4156    0.0000 C   0  0
   16.7754    1.7006    0.0000 C   0  0
   15.2705    1.2545    0.0000 N   0  0
   19.2509    1.7064    0.0000 O   0  0
   18.4221    3.1357    0.0000 O   0  0
   19.2471    3.1384    0.0000 C   0  0
   19.6644    0.9925    0.0000 C   0  0
   17.0344   -1.8510    0.0000 C   0  0
   16.4826   -2.4644    0.0000 C   0  0
   17.8414   -2.0222    0.0000 C   0  0
   19.6572    3.8542    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 19 24  1  0
M  END

><pIC50 value against TTDR00538>
5.22548303427145

><pIC50 value against TTDS00247>
6.44249279809434

$$$$

          11280715392D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    1.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -4.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4917   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7792   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0750   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3250   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -7.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5750   -7.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6000   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2375   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12  6  1  0     0  0
 13  7  2  0     0  0
 14 17  1  0     0  0
 15  6  1  0     0  0
 16  9  2  0     0  0
 17 10  1  0     0  0
 18 15  1  0     0  0
 19 14  2  0     0  0
 20  8  1  0     0  0
 21 14  1  0     0  0
 22 16  1  0     0  0
 23  9  1  0     0  0
 24 22  1  0     0  0
 25 23  2  0     0  0
 26 25  1  0     0  0
  4  5  2  0     0  0
 11  8  2  0     0  0
 10 18  1  0     0  0
 26 22  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.39794000867204

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   11.5010  -25.3405    0.0000 N   0  0
   11.4999  -26.1687    0.0000 C   0  0
   12.2154  -26.5820    0.0000 N   0  0
   12.2136  -24.9274    0.0000 C   0  0
   12.9297  -25.3369    0.0000 C   0  0
   12.9299  -26.1687    0.0000 C   0  0
   13.7231  -26.4233    0.0000 N   0  0
   14.2099  -25.7524    0.0000 N   0  0
   13.7207  -25.0797    0.0000 C   0  0
   14.1312  -24.3658    0.0000 C   0  0
   14.9581  -24.3656    0.0000 C   0  0
   14.1251  -22.9394    0.0000 C   0  0
   13.7174  -23.6551    0.0000 C   0  0
   12.2111  -24.1016    0.0000 N   0  0
   14.1449  -27.1333    0.0000 C   0  0
   13.7411  -27.8535    0.0000 C   0  0
   14.9706  -27.1229    0.0000 C   0  0
   14.9554  -22.9361    0.0000 C   0  0
   15.3661  -23.6515    0.0000 C   0  0
   16.1735  -23.4819    0.0000 C   0  0
   16.2616  -22.6617    0.0000 C   0  0
   15.5088  -22.3245    0.0000 N   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDR00538>
6.75448733218585

><pIC50 value against TTDS00247>
7.4089353929735

$$$$

          11280715232D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
    4.0125   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3917   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -1.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6792   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -2.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9667   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6792   -4.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9667   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -4.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -1.5542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6167   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10  9  1  0     0  0
 11  7  1  0     0  0
 12 11  2  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15 14  1  0     0  0
 16 17  2  0     0  0
 17 11  1  0     0  0
 18 16  1  0     0  0
  4  5  2  0     0  0
  8 10  2  0     0  0
 14 18  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.79588001734407

><pIC50 value against TTDS00247>
5.22184874961636

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.0917   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -0.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5750   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3792    0.3333    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6792   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -0.4875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5625   -0.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3750   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542    0.3333    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2042    0.3375    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3750   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  1  2  0     0  0
  4  6  2  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 14  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  5  1  0     0  0
 13 22  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
 17  2  1  0     0  0
 18  2  1  0     0  0
 19  6  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22 19  2  0     0  0
 23  8  2  0     0  0
 24 26  1  0     0  0
 25 24  2  0     0  0
 26 16  2  0     0  0
 27 11  2  0     0  0
 28 23  1  0     0  0
 29 28  2  0     0  0
  7 11  1  0     0  0
 29 27  1  0     0  0
 13  5  2  0     0  0
 25 14  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.74472749489669

><pIC50 value against TTDS00247>
5.65757731917779

$$$$

  SciTegic12131016252D

 20 22  0  0  0  0            999 V2000
   13.9194   -5.7208    0.0000 N   0  0
   13.9182   -6.5482    0.0000 C   0  0
   14.6331   -6.9610    0.0000 N   0  0
   14.6313   -5.3080    0.0000 C   0  0
   15.3466   -5.7172    0.0000 C   0  0
   15.3469   -6.5482    0.0000 C   0  0
   16.1374   -6.8048    0.0000 N   0  0
   16.6257   -6.1323    0.0000 N   0  0
   16.1369   -5.4602    0.0000 C   0  0
   16.5471   -4.7470    0.0000 C   0  0
   17.3732   -4.7467    0.0000 C   0  0
   17.7842   -4.0323    0.0000 C   0  0
   17.3703   -3.3177    0.0000 C   0  0
   16.5410   -3.3219    0.0000 C   0  0
   16.1337   -4.0369    0.0000 C   0  0
   14.6288   -4.4830    0.0000 N   0  0
   17.7804   -2.6018    0.0000 O   0  0
   16.3925   -7.5894    0.0000 C   0  0
   15.8406   -8.2026    0.0000 C   0  0
   17.1995   -7.7607    0.0000 C   0  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
  7 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 18 20  1  0
M  END

><pIC50 value against TTDR00538>
6.03526907894637

><pIC50 value against TTDS00247>
7.1249387366083

$$$$

          11280715352D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    3.2625   -9.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292  -10.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -8.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167  -10.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7792  -10.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9875   -8.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -9.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -9.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917  -10.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042  -10.1042    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0875   -9.3917    0.0000 S   0  0  0  0  0  0           0  0  0
    3.0167   -7.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -8.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4667   -7.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4542   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -7.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1917   -6.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542   -6.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -8.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667  -11.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -7.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2625   -7.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042  -10.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667  -10.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -9.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -9.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -9.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -10.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11 12  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15 14  1  0     0  0
 16 13  1  0     0  0
 17 23  1  0     0  0
 18 24  1  0     0  0
 19 13  2  0     0  0
 20 14  2  0     0  0
 21 17  2  0     0  0
 22 18  2  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25  6  1  0     0  0
 26  5  1  0     0  0
 27  7  2  0     0  0
 28  8  1  0     0  0
 29 18  1  0     0  0
 30 17  1  0     0  0
 31 10  1  0     0  0
 32  9  2  0     0  0
 33 28  2  0     0  0
 34 27  1  0     0  0
 35 32  1  0     0  0
 36 31  2  0     0  0
  7  9  1  0     0  0
 34 35  2  0     0  0
  8 10  2  0     0  0
 36 33  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5

><pIC50 value against TTDS00247>
6

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDR00538>
6.21467016498923

><pIC50 value against TTDS00247>
6.50863830616573

$$$$

          11280715022D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
    5.1875   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -4.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2167   -4.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5042   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5875   -4.4542    0.0000 S   0  0  0  0  0  0           0  0  0
    3.1917   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6417   -2.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1000   -3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14  1  1  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18  7  2  0     0  0
 19  5  1  0     0  0
 20  6  1  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23  9  2  0     0  0
 24 10  1  0     0  0
 25 12  1  0     0  0
 26 11  2  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
 29 21  1  0     0  0
 30 22  2  0     0  0
 31 23  1  0     0  0
 32 24  2  0     0  0
 33 26  1  0     0  0
 34 25  2  0     0  0
 35 28  1  0     0  0
 36 29  2  0     0  0
 37 30  1  0     0  0
 38 27  2  0     0  0
 39 36  1  0     0  0
 40 37  2  0     0  0
 12 10  2  0     0  0
 32 34  1  0     0  0
 11  9  1  0     0  0
 33 31  2  0     0  0
 38 40  1  0     0  0
 39 35  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5

><pIC50 value against TTDS00247>
5.49485002168009

$$$$

  CDK    9/16/09,10:7

 22 25  0  0  0  0  0  0  0  0999 V2000
   16.1184  -26.7950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1172  -27.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8283  -28.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8263  -26.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5427  -26.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5432  -27.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3324  -27.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8195  -27.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3315  -26.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5827  -25.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3889  -25.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6428  -24.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0915  -24.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2831  -24.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0329  -25.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8225  -25.5603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5874  -28.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1049  -29.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5899  -29.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3746  -29.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3745  -28.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4477  -24.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 22  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.09691001300806

><pIC50 value against TTDS00247>
9

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    8.6361   -5.8500    0.0000 N   0  0
    8.6349   -6.6773    0.0000 C   0  0
    9.3497   -7.0902    0.0000 N   0  0
    9.3479   -5.4372    0.0000 C   0  0
   10.0633   -5.8463    0.0000 C   0  0
   10.0636   -6.6774    0.0000 C   0  0
   10.8541   -6.9332    0.0000 N   0  0
   11.3424   -6.2615    0.0000 N   0  0
   10.8536   -5.5893    0.0000 C   0  0
   11.2637   -4.8762    0.0000 C   0  0
   12.0899   -4.8759    0.0000 C   0  0
   12.5009   -4.1615    0.0000 C   0  0
   12.0869   -3.4468    0.0000 C   0  0
   11.2577   -3.4511    0.0000 C   0  0
   10.8504   -4.1661    0.0000 C   0  0
    9.3455   -4.6122    0.0000 N   0  0
   12.4971   -2.7310    0.0000 F   0  0
   13.3259   -4.1603    0.0000 O   0  0
   11.2546   -7.6545    0.0000 C   0  0
   12.0795   -7.6682    0.0000 C   0  0
   10.8302   -8.3619    0.0000 C   0  0
   13.7394   -4.8741    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 18 22  1  0
M  END

><pIC50 value against TTDR00538>
5.41341269532825

><pIC50 value against TTDS00247>
7.0087739243075

$$$$

          11280715392D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    1.9292   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -3.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -3.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792   -4.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4917   -5.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5125   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -8.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4250   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7500   -6.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -9.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -8.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 12  1  0     0  0
 10  4  1  0     0  0
 11 16  1  0     0  0
 12  6  2  0     0  0
 13 10  1  0     0  0
 14 10  1  0     0  0
 15  8  2  0     0  0
 16 14  1  0     0  0
 17 13  1  0     0  0
 18  7  1  0     0  0
 19 15  1  0     0  0
 20 26  1  0     0  0
 21  8  1  0     0  0
 22 19  1  0     0  0
 23 11  1  0     0  0
 24 21  2  0     0  0
 25 29  1  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
 28 20  1  0     0  0
 29 28  1  0     0  0
 30 22  1  0     0  0
 31 25  1  0     0  0
  3  5  2  0     0  0
  7  9  2  0     0  0
 11 17  1  0     0  0
 27 19  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.50863830616573

><pIC50 value against TTDS00247>
7.82390874094432

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    6.2867   -6.5297    0.0000 N   0  0
    6.2855   -7.3572    0.0000 C   0  0
    7.0004   -7.7702    0.0000 N   0  0
    6.9986   -6.1170    0.0000 C   0  0
    7.7141   -6.5261    0.0000 C   0  0
    7.7144   -7.3572    0.0000 C   0  0
    8.5068   -7.6116    0.0000 N   0  0
    8.9933   -6.9413    0.0000 N   0  0
    8.5044   -6.2691    0.0000 C   0  0
    8.9146   -5.5558    0.0000 C   0  0
    9.7408   -5.5556    0.0000 C   0  0
    8.9086   -4.1307    0.0000 C   0  0
    8.5012   -4.8458    0.0000 C   0  0
    6.9962   -5.2919    0.0000 N   0  0
    8.9283   -8.3210    0.0000 C   0  0
    8.5247   -9.0406    0.0000 C   0  0
    9.7533   -8.3106    0.0000 C   0  0
    9.7380   -4.1274    0.0000 C   0  0
   10.1485   -4.8422    0.0000 C   0  0
   10.9551   -4.6728    0.0000 N   0  0
   11.0433   -3.8532    0.0000 O   0  0
   10.2920   -3.5152    0.0000 N   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
M  END

><pIC50 value against TTDR00538>
5.08092190762393

><pIC50 value against TTDS00247>
5.52287874528034

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   -3.3431   -7.2416    0.0000 C   0  0
   -3.3443   -8.0690    0.0000 C   0  0
   -2.6294   -8.4819    0.0000 C   0  0
   -1.9130   -8.0685    0.0000 C   0  0
   -1.9159   -7.2380    0.0000 C   0  0
   -2.6312   -6.8289    0.0000 C   0  0
   -1.1979   -8.4799    0.0000 N   0  0
   -0.4841   -8.0663    0.0000 C   0  0
    0.2277   -8.4781    0.0000 N   0  0
    0.2200   -6.8281    0.0000 C   0  0
   -0.4903   -7.2434    0.0000 N   0  0
    0.9402   -7.2393    0.0000 C   0  0
    0.9391   -8.0648    0.0000 C   0  0
    1.6524   -8.4768    0.0000 N   0  0
    2.3672   -8.0643    0.0000 C   0  0
    2.3643   -7.2356    0.0000 C   0  0
    1.6504   -6.8274    0.0000 C   0  0
    1.6522   -9.3018    0.0000 C   0  0
    3.0823   -8.4756    0.0000 O   0  0
    3.0722   -6.8216    0.0000 C   0  0
    3.7885   -7.2331    0.0000 C   0  0
    4.5009   -6.8186    0.0000 C   0  0
    4.4982   -5.9927    0.0000 C   0  0
    3.7771   -5.5831    0.0000 C   0  0
    3.0677   -6.0000    0.0000 C   0  0
    2.3505   -5.5922    0.0000 Cl  0  0
    3.7908   -8.0581    0.0000 Cl  0  0
   -4.0577   -6.8293    0.0000 C   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
M  END

><pIC50 value against TTDR00538>
6.31875876262441

><pIC50 value against TTDS00247>
6.30803489723264

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   15.7113  -25.3280    0.0000 N   0  0
   15.7101  -26.1556    0.0000 C   0  0
   16.4252  -26.5685    0.0000 N   0  0
   16.4233  -24.9150    0.0000 C   0  0
   17.1389  -25.3244    0.0000 C   0  0
   17.1392  -26.1556    0.0000 C   0  0
   17.9319  -26.4101    0.0000 N   0  0
   18.4184  -25.7396    0.0000 N   0  0
   17.9295  -25.0673    0.0000 C   0  0
   18.3398  -24.3539    0.0000 C   0  0
   19.1661  -24.3536    0.0000 C   0  0
   18.3337  -22.9284    0.0000 C   0  0
   17.9263  -23.6436    0.0000 C   0  0
   16.4209  -24.0898    0.0000 N   0  0
   18.3535  -27.1195    0.0000 C   0  0
   19.1634  -22.9251    0.0000 C   0  0
   19.5738  -23.6400    0.0000 C   0  0
   20.3807  -23.4705    0.0000 N   0  0
   20.4688  -22.6509    0.0000 C   0  0
   19.7165  -22.3139    0.0000 C   0  0
   17.9498  -27.8393    0.0000 C   0  0
   19.1786  -27.1092    0.0000 C   0  0
   19.5468  -21.5063    0.0000 C   0  0
   18.7626  -21.2494    0.0000 O   0  0
 16 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
 16 17  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
  4  1  1  0
 15 21  1  0
  5  6  1  0
 15 22  1  0
 10 11  2  0
 20 23  1  0
 11 17  1  0
 23 24  2  0
M  END

><pIC50 value against TTDR00538>
6.19517932127884

><pIC50 value against TTDS00247>
5.92081875395237

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    6.5819  -11.3125    0.0000 N   0  0
    6.5807  -12.1398    0.0000 C   0  0
    7.2956  -12.5527    0.0000 N   0  0
    7.2937  -10.8997    0.0000 C   0  0
    8.0091  -11.3088    0.0000 C   0  0
    8.0094  -12.1399    0.0000 C   0  0
    8.7999  -12.3957    0.0000 N   0  0
    9.2882  -11.7240    0.0000 N   0  0
    8.7994  -11.0518    0.0000 C   0  0
    9.2096  -10.3387    0.0000 C   0  0
   10.0357  -10.3384    0.0000 C   0  0
   10.4467   -9.6240    0.0000 C   0  0
   10.0328   -8.9093    0.0000 C   0  0
    9.2035   -8.9136    0.0000 C   0  0
    8.7962   -9.6286    0.0000 C   0  0
    7.2913  -10.0747    0.0000 N   0  0
    9.2004  -13.1170    0.0000 C   0  0
   10.0253  -13.1307    0.0000 C   0  0
   11.2717   -9.6228    0.0000 O   0  0
   10.4429   -8.1935    0.0000 O   0  0
   11.2679   -8.1908    0.0000 C   0  0
    8.7760  -13.8244    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 12 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 17 22  1  0
M  END

><pIC50 value against TTDR00538>
5.65955588515988

><pIC50 value against TTDS00247>
7.76955107862173

$$$$

          05080814042D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
   18.8527   -2.0916    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8516   -2.9190    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5664   -3.3319    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5646   -1.6789    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2800   -2.0880    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2807   -2.9148    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9960   -3.3258    0.0000 N   0  0  0  0  0  0           0  0  0
   21.7111   -2.9110    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7063   -2.0811    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9904   -1.6738    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9860   -0.8489    0.0000 N   0  0  0  0  0  0           0  0  0
   22.4158   -1.6635    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1277   -1.2466    0.0000 N   0  0  0  0  0  0           0  0  0
   21.6983   -0.4326    0.0000 C   0  0  2  0  0  0           0  0  0
   22.5206   -0.4290    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1043    0.2832    0.0000 C   0  0  1  0  0  0           0  0  0
   22.0989    1.1082    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8160    1.5264    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8110    2.3506    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0933    2.7593    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3792    2.3378    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3877    1.5149    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1382   -1.6793    0.0000 O   0  0  0  0  0  0           0  0  0
   18.1380   -0.8543    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4234   -0.4420    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4285    0.3838    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7148    0.7961    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9995    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0023   -0.4459    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7166   -0.8545    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1368   -3.3309    0.0000 O   0  0  0  0  0  0           0  0  0
   17.4226   -2.9179    0.0000 C   0  0  0  0  0  0           0  0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  2  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 14 11  1  1     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
 15 14  1  0     0  0
  2 31  1  0     0  0
 16 15  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.92081875395237

><pIC50 value against TTDS00247>
6.48148606012211

$$$$

          11280715002D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    2.8042  -11.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917  -11.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6542  -11.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3750  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167  -11.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5042  -10.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042  -12.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750  -10.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792  -10.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583  -11.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583  -10.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4917  -12.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1875  -14.2500    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1083  -15.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6542  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -9.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250  -10.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292  -13.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4792  -13.7500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7708  -11.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8458  -15.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208  -15.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583  -14.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833  -14.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292  -11.3375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7792   -8.8750    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.4833  -13.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833  -13.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708  -16.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375  -10.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -8.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708  -12.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667  -14.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917  -14.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -13.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12 16  1  0     0  0
 13  8  1  0     0  0
 14 28  1  0     0  0
 15 22  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19  8  2  0     0  0
 20 13  1  0     0  0
 21 11  1  0     0  0
 22 25  1  0     0  0
 23 24  1  0     0  0
 24 14  1  0     0  0
 25 14  1  0     0  0
 26 18  1  0     0  0
 27 17  1  0     0  0
 28 29  1  0     0  0
 29 34  1  0     0  0
 30 15  1  0     0  0
 31 32  2  0     0  0
 32 18  1  0     0  0
 33 17  2  0     0  0
 34 21  1  0     0  0
 35 20  1  0     0  0
 36 20  1  0     0  0
 37 20  1  0     0  0
 10  9  1  0     0  0
 31 33  1  0     0  0
 12 11  2  0     0  0
 15 23  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.82390874094432

><pIC50 value against TTDS00247>
7.50863830616573

$$$$

          11280715092D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    7.3292   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1667   -6.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5917   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -6.3417    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1292   -6.3417    0.0000 S   0  0  0  0  0  0           0  0  0
    7.5000   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7250   -4.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9000   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -3.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0750   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
 12 11  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 15  2  0     0  0
 18 16  2  0     0  0
 19 13  1  0     0  0
 20 14  1  0     0  0
 21 16  1  0     0  0
 22 15  1  0     0  0
 23  7  2  0     0  0
 24  8  2  0     0  0
 25 10  2  0     0  0
 26  9  2  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
  8 10  1  0     0  0
 28 30  2  0     0  0
  7  9  1  0     0  0
 27 29  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.3767507096021

><pIC50 value against TTDS00247>
5.29242982390206

$$$$

          11280715282D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
    7.0667   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -6.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5167   -5.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2875   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -4.6667    0.0000 Se  0  0  0  0  0  0           0  0  0
    6.2417   -5.3792    0.0000 Se  0  0  0  0  0  0           0  0  0
    4.7542   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -3.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -3.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2000   -2.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2292   -6.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -7.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3542   -8.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0250   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -8.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -8.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6375   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5875   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -9.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -8.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -9.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11 12  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15  6  1  0     0  0
 16  5  1  0     0  0
 17 13  2  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
 25  8  1  0     0  0
 26  7  1  0     0  0
 27 10  1  0     0  0
 28  9  1  0     0  0
 29 23  1  0     0  0
 30 24  1  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 20  1  0     0  0
 34 19  1  0     0  0
 35 26  2  0     0  0
 36 25  2  0     0  0
 37 28  2  0     0  0
 38 27  2  0     0  0
 39 29  1  0     0  0
 40 30  1  0     0  0
 41 31  1  0     0  0
 42 32  1  0     0  0
  9  7  2  0     0  0
 37 35  1  0     0  0
 10  8  2  0     0  0
 38 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.16115090926275

><pIC50 value against TTDS00247>
5.76955107862173

$$$$

          11280714582D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   10.6917   -4.6042    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6000   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6000   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8917   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5000   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5042   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6917   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6000   -0.9625    0.0000 Cl  0  0  0  0  0  0           0  0  0
   13.4000   -4.0875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.2792  -10.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0792   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -8.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1792   -9.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3125   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4042   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792  -10.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792  -11.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792  -10.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792  -10.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792  -12.4125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  8  1  0     0  0
 15  8  2  0     0  0
 16  1  1  0     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 31  1  0     0  0
 21 24  2  0     0  0
 22 17  1  0     0  0
 23 17  2  0     0  0
 24 23  1  0     0  0
 25 22  2  0     0  0
 26 21  1  0     0  0
 27 26  1  0     0  0
 28 29  2  0     0  0
 29 15  1  0     0  0
 30 14  2  0     0  0
 31 27  1  0     0  0
 32 20  1  0     0  0
 33 20  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
  7  6  1  0     0  0
 10  9  2  0     0  0
 30 28  1  0     0  0
 21 25  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.45593195564972

><pIC50 value against TTDS00247>
8.15490195998574

$$$$

          11280715392D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    9.8542   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -1.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8542    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3542   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6875   -2.8750    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9042   -1.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1417   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1417    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6875   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2667   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4375   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9042   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1042   -3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5167   -4.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1417    1.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7042    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3500    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8750   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9625    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6000    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7 12  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11 14  1  0     0  0
 12  8  1  0     0  0
 13  6  1  0     0  0
 14  9  2  0     0  0
 15  8  1  0     0  0
 16  4  1  0     0  0
 17 15  1  0     0  0
 18  6  2  0     0  0
 19 13  1  0     0  0
 20 10  1  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
 23 19  1  0     0  0
 24 19  1  0     0  0
 25 19  1  0     0  0
 26 21  1  0     0  0
 27 22  2  0     0  0
 28 27  1  0     0  0
  4  5  2  0     0  0
 11 10  2  0     0  0
  7 17  1  0     0  0
 28 26  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.08092190762393

><pIC50 value against TTDS00247>
6.74472749489669

$$$$

          11280715022D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -2.4500   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.8000   -6.5292    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2958   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3750   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000   -4.6500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8500   -6.0375    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.7833   -5.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8083   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9000   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9000   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12  5  2  0     0  0
 13  6  2  0     0  0
 14 11  2  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17 13  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 18  1  0     0  0
  6  5  1  0     0  0
 17 16  2  0     0  0
 20 19  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6

><pIC50 value against TTDS00247>
5.01322826573375

$$$$

  CDK    9/16/09,10:7

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2300  -17.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286  -18.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409  -18.9384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389  -17.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563  -17.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568  -18.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470  -18.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348  -18.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461  -17.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977  -16.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051  -16.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593  -15.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072  -15.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976  -15.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472  -16.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350  -16.4629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023  -19.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492  -20.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014  -20.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070  -21.1360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601  -20.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077  -19.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5654  -15.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591  -21.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2647  -22.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168  -22.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199  -14.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 23 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.04575749056067

><pIC50 value against TTDS00247>
7.6

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
    8.9492  -26.1058    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9480  -26.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6628  -27.3462    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6610  -25.6931    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3765  -26.1022    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3773  -26.9291    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0926  -27.3401    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8077  -26.9253    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8029  -26.0953    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0869  -25.6880    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0826  -24.8631    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5124  -25.6777    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2245  -25.2608    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7949  -24.4467    0.0000 C   0  0  2  0  0  0           0  0  0
   12.6172  -24.4431    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2009  -23.7309    0.0000 C   0  0  1  0  0  0           0  0  0
   12.1956  -22.9058    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9127  -22.4876    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9078  -21.6633    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1900  -21.2546    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4759  -21.6761    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4844  -22.4991    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2366  -25.6937    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2377  -24.8676    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5240  -24.4552    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8087  -24.8680    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8115  -25.6973    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5258  -26.1058    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0985  -26.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3825  -25.7027    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3845  -24.8778    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6725  -24.4680    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9572  -24.8797    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9583  -25.7057    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6748  -26.1200    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1 23  1  0     0  0
  3  6  2  0     0  0
 27 29  1  0     0  0
 14 11  1  1     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.46852108295774

><pIC50 value against TTDS00247>
6.55284196865778

$$$$

          11280715182D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    6.6042   -3.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7500   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -0.9792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.7500   -3.4750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3167   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 24  2  0     0  0
 17  1  1  0     0  0
 18 12  1  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
 21 18  1  0     0  0
 22 18  2  0     0  0
 23 21  2  0     0  0
 24 22  1  0     0  0
 25 27  1  0     0  0
 26 14  1  0     0  0
 27 15  2  0     0  0
  6  7  1  0     0  0
 10  9  2  0     0  0
 25 26  2  0     0  0
 23 16  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.04095860767891

><pIC50 value against TTDS00247>
8

$$$$

  SciTegic01161211242D

 37 40  0  0  0  0            999 V2000
   10.2402   -0.8708    0.0000 C   0  0
   10.2391   -1.6982    0.0000 C   0  0
   10.9539   -2.1110    0.0000 C   0  0
   10.9521   -0.4580    0.0000 C   0  0
   11.6675   -0.8672    0.0000 C   0  0
   11.6682   -1.6940    0.0000 C   0  0
   12.3835   -2.1050    0.0000 N   0  0
   13.0986   -1.6902    0.0000 C   0  0
   13.0938   -0.8602    0.0000 N   0  0
   12.3779   -0.4530    0.0000 C   0  0
   12.3735    0.3720    0.0000 N   0  0
   13.0858    0.7883    0.0000 C   0  0
    9.5257   -0.4585    0.0000 N   0  0
    8.8113   -0.8705    0.0000 C   0  0
    8.0290   -0.6087    0.0000 C   0  0  2  0  0  0
    8.8115   -1.6961    0.0000 O   0  0
    7.7794    0.1814    0.0000 C   0  0
    6.9544    0.1887    0.0000 C   0  0
    6.6925   -0.5937    0.0000 C   0  0
    7.3557   -1.0844    0.0000 N   0  0
    7.3467   -1.9093    0.0000 C   0  0
    6.6277   -2.3140    0.0000 C   0  0
    8.0566   -2.3296    0.0000 O   0  0
    5.9178   -1.8937    0.0000 C   0  0
    9.5243   -2.1101    0.0000 O   0  0
    9.5236   -2.9351    0.0000 C   0  0
   13.7978    0.3761    0.0000 C   0  0
   14.5096    0.7917    0.0000 C   0  0
   14.5057    1.6176    0.0000 C   0  0
   13.7840    2.0261    0.0000 C   0  0
   13.0752    1.6082    0.0000 C   0  0
    8.8088   -3.3470    0.0000 C   0  0
    8.8082   -4.1720    0.0000 O   0  0
    8.0934   -4.5840    0.0000 C   0  0
   15.2261    0.3827    0.0000 Cl  0  0
   13.7994   -0.4489    0.0000 F   0  0
   15.2174    2.0348    0.0000 F   0  0
  8  9  1  0
  4  1  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  1  0
 21 23  2  0
 10 11  1  0
 22 24  2  0
  2  3  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 12 27  2  0
  1 13  1  0
 27 28  1  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 31 12  1  0
 15 14  1  1
 26 32  1  0
  1  2  2  0
 32 33  1  0
 14 16  2  0
 33 34  1  0
 15 17  1  0
 28 35  1  0
  7  8  2  0
 27 36  1  0
  5  4  2  0
 29 37  1  0
M  END

><pIC50 value against TTDR00538>
8.04575749056067

><pIC50 value against TTDS00247>
7

$$$$

  SciTegic12131016252D

 24 26  0  0  0  0            999 V2000
   -5.8181   -5.4000    0.0000 N   0  0
   -5.8193   -6.2273    0.0000 C   0  0
   -5.1044   -6.6402    0.0000 N   0  0
   -5.1062   -4.9872    0.0000 C   0  0
   -4.3909   -5.3963    0.0000 C   0  0
   -4.3906   -6.2274    0.0000 C   0  0
   -3.6001   -6.4840    0.0000 N   0  0
   -3.1118   -5.8115    0.0000 N   0  0
   -3.6006   -5.1393    0.0000 C   0  0
   -3.1904   -4.4262    0.0000 C   0  0
   -2.3643   -4.4259    0.0000 C   0  0
   -1.9533   -3.7115    0.0000 C   0  0
   -2.3672   -2.9968    0.0000 C   0  0
   -3.1965   -3.0011    0.0000 C   0  0
   -3.6038   -3.7161    0.0000 C   0  0
   -5.1087   -4.1622    0.0000 N   0  0
   -3.3450   -7.2685    0.0000 C   0  0
   -3.8969   -7.8818    0.0000 C   0  0
   -2.5380   -7.4398    0.0000 C   0  0
   -1.9571   -2.2810    0.0000 Br  0  0
   -1.1283   -3.7103    0.0000 O   0  0
   -0.7168   -2.9952    0.0000 C   0  0
    0.1082   -2.9940    0.0000 O   0  0
    0.5196   -2.2789    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 22 23  1  0
 23 24  1  0
M  END

><pIC50 value against TTDR00538>
5.36451625318509

><pIC50 value against TTDS00247>
7.14266750356873

$$$$

          11280715232D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9417   -4.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -5.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -5.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 21  1  0     0  0
 12  4  1  0     0  0
 13 10  2  0     0  0
 14  7  1  0     0  0
 15  9  1  0     0  0
 16  7  2  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21 23  1  0     0  0
 22 17  1  0     0  0
 23 20  2  0     0  0
 24 19  1  0     0  0
 25 22  1  0     0  0
 26 27  2  0     0  0
 27 15  1  0     0  0
 28 18  1  0     0  0
 29 18  1  0     0  0
 30 18  1  0     0  0
 31 26  1  0     0  0
  2  5  1  0     0  0
 13  8  1  0     0  0
 24 21  2  0     0  0
 31 22  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.56863623584101

><pIC50 value against TTDS00247>
5.0087739243075

$$$$

          11280715182D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    6.6042   -3.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7500   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -0.9792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.7500   -3.4750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.4625   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4667   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  1  1  0     0  0
 17 12  1  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
 20 24  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 21  1  0     0  0
 24 22  2  0     0  0
 25 20  1  0     0  0
 26 28  1  0     0  0
 27 14  1  0     0  0
 28 15  2  0     0  0
 29 25  1  0     0  0
  7  6  1  0     0  0
 10  9  2  0     0  0
 26 27  2  0     0  0
 20 23  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.65757731917779

><pIC50 value against TTDS00247>
7.69897000433602

$$$$

          11280715352D 1   1.00000     0.00000     0

 44 49  0     0  0            999 V2000
    4.9917  -10.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292  -10.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500  -11.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792  -10.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375  -12.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0000  -11.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2042  -10.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167  -11.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125  -11.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167  -11.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -9.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667  -10.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250  -11.5542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3042  -10.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    9.9625   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -6.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -8.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -8.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -9.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9625   -9.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7000   -6.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -6.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0542   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1250   -9.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -7.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -8.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542  -12.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875  -13.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -7.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -7.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917  -10.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167  -10.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292  -12.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917  -11.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292  -11.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792  -10.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792  -11.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2375  -11.9500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3 13  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 13 14  1  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 30  2  0     0  0
 20 31  1  0     0  0
 21 11  2  0     0  0
 22 12  2  0     0  0
 23 15  2  0     0  0
 24 16  2  0     0  0
 25 18  1  0     0  0
 26 17  2  0     0  0
 27 18  2  0     0  0
 28 17  1  0     0  0
 29 26  1  0     0  0
 30 27  1  0     0  0
 31 28  2  0     0  0
 32 25  2  0     0  0
 33  6  1  0     0  0
 34  5  1  0     0  0
 35 15  1  0     0  0
 36 16  1  0     0  0
 37  7  2  0     0  0
 38  8  1  0     0  0
 39 10  1  0     0  0
 40  9  2  0     0  0
 41 38  2  0     0  0
 42 37  1  0     0  0
 43 42  2  0     0  0
 44 39  2  0     0  0
  9  6  1  0     0  0
 29 20  2  0     0  0
 43 40  1  0     0  0
  8 10  2  0     0  0
 44 41  1  0     0  0
 32 19  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.25963731050576

><pIC50 value against TTDS00247>
5.39794000867204

$$$$

  CDK    9/16/09,10:7

 21 24  0  0  0  0  0  0  0  0999 V2000
   15.9175    1.1531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9162    0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6280   -0.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6260    1.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3430    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3436    0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1333    0.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6209    0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1324    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3839    2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1908    2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4449    3.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8931    3.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0840    3.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8337    2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6222    2.3889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3885   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2506    3.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0112   -1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7470   -1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1219   -1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 12 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.52287874528034

><pIC50 value against TTDS00247>
8.4

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    7.1417   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5667   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2875   -2.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2792   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -5.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8542   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -4.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -0.2917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.0167   -0.3292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8625   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7 19  2  0     0  0
  8  4  2  0     0  0
  9 10  2  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12 11  3  0     0  0
 13  9  1  0     0  0
 14  8  1  0     0  0
 15 21  2  0     0  0
 16  3  2  0     0  0
 17  6  2  0     0  0
 18 23  1  0     0  0
 19  5  1  0     0  0
 20 15  1  0     0  0
 21 16  1  0     0  0
 22 34  1  0     0  0
 23 28  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 10  1  0     0  0
 27 13  1  0     0  0
 28 30  2  0     0  0
 29 14  1  0     0  0
 30 25  1  0     0  0
 31 24  2  0     0  0
 32 18  1  0     0  0
 33 18  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 36 29  1  0     0  0
  7  6  1  0     0  0
 17 15  1  0     0  0
 13 14  2  0     0  0
 31 28  1  0     0  0
 22 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.52287874528034

><pIC50 value against TTDS00247>
8.48148606012211

$$$$

  Mrv0541 04051115152D          

 29 32  0  0  0  0            999 V2000
   -0.3504   -2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    0.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -3.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -3.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3654   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3654   -2.3546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -0.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -1.9421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -0.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -1.1171    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -3.5921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  0  0  0  0
 24  1  2  0  0  0  0
 24  2  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5 27  1  0  0  0  0
 26  6  1  0  0  0  0
 24  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
 15  8  2  0  0  0  0
 13  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
 15 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 19 18  2  0  0  0  0
 25 19  1  0  0  0  0
 21 20  1  0  0  0  0
 25 21  2  0  0  0  0
 21 22  1  0  0  0  0
 26 28  1  0  0  0  0
 27 26  2  0  0  0  0
M  END

><pIC50 value against TTDR00538>
6.4089353929735

><pIC50 value against TTDS00247>
7.77469071827414

$$$$

          11280715222D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    2.3500   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5667   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6667   -2.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8500   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -2.1667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5708   -0.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0792   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    1.1625    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9042   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -4.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 15  2  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11 18  1  0     0  0
 12 24  2  0     0  0
 13  6  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21 16  1  0     0  0
 22  6  1  0     0  0
 23 26  2  0     0  0
 24 28  1  0     0  0
 25 19  2  0     0  0
 26 20  1  0     0  0
 27 23  1  0     0  0
 28  7  2  0     0  0
 29 11  1  0     0  0
 16 30  1  1     0  0
 31 21  2  0     0  0
 32 21  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  2  5  1  0     0  0
 11 17  1  0     0  0
 25 23  1  0     0  0
 12  8  1  0     0  0
 35 34  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.55284196865778

><pIC50 value against TTDS00247>
5.09691001300806

$$$$

  CDK    9/16/09,10:7

 29 32  0  0  0  0  0  0  0  0999 V2000
    7.0038   -8.7130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024   -9.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7147   -9.9523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7127   -8.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4301   -8.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4306   -9.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209   -9.7961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7088   -9.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2201   -8.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4717   -7.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2792   -7.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5333   -6.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9812   -6.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1716   -6.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9211   -7.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088   -7.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4763  -10.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9231  -11.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1753  -11.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9810  -12.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5342  -11.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2817  -10.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3395   -6.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2332  -12.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0388  -13.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910  -13.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5922  -12.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0966  -14.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8911   -7.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 23 29  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.83268266525182

><pIC50 value against TTDS00247>
7.1

$$$$

  CDK    6/4/10,11:41

 31 36  0  0  0  0  0  0  0  0999 V2000
    8.5237   -3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9170   -2.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790   -1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551   -1.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982   -3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630   -2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028   -3.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666   -3.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8685   -1.0475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643   -4.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570   -4.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -5.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -5.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -6.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890   -5.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -4.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -4.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -4.4683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -3.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026   -3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -2.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832   -1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -1.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9  5  1  0  0  0  0 
  3 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  1  0  0  0  0 
  3  4  2  0  0  0  0 
 11 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 18 17  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 18  1  0  0  0  0 
 17 14  1  0  0  0  0 
 21 23  1  0  0  0  0 
 24 25  2  0  0  0  0 
 18 19  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 28  2  0  0  0  0 
 27 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 27 28  1  0  0  0  0 
 15 16  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  1  0  0  0  0 
 16 19  2  0  0  0  0 
 25  7  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.0268721464003

><pIC50 value against TTDS00247>
5.21467016498923

$$$$

          05080814042D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
   -1.8308  -18.6315    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8320  -19.4590    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1170  -19.8719    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1188  -18.2187    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4035  -18.6279    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4027  -19.4548    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3127  -19.8658    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0278  -19.4510    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0231  -18.6210    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3071  -18.2136    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3027  -17.3886    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7327  -18.2033    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4447  -17.7864    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0151  -16.9723    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8374  -16.9687    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4212  -16.2564    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4158  -15.4313    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1330  -15.0130    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1280  -14.1887    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4102  -13.7800    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6960  -14.2015    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7045  -15.0245    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5455  -18.2191    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5457  -17.3940    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5469  -19.8709    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2611  -19.4579    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9750  -19.8698    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6895  -19.4572    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4042  -19.8695    0.0000 C   0  0  0  0  0  0           0  0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
  2 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.27736607746619

><pIC50 value against TTDS00247>
6.95860731484177

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   20.0777  -17.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0766  -18.4732    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7914  -18.8860    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7896  -17.2330    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5050  -17.6422    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5057  -18.4690    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2210  -18.8800    0.0000 N   0  0  0  0  0  0           0  0  0
   22.9361  -18.4652    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9313  -17.6352    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2154  -17.2280    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2110  -16.4030    0.0000 N   0  0  0  0  0  0           0  0  0
   23.6408  -17.2176    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3527  -16.8008    0.0000 N   0  0  0  0  0  0           0  0  0
   22.9233  -15.9867    0.0000 C   0  0  2  0  0  0           0  0  0
   23.7456  -15.9832    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3293  -15.2709    0.0000 C   0  0  1  0  0  0           0  0  0
   23.3239  -14.4460    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0410  -14.0277    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0360  -13.2035    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3183  -12.7948    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6042  -13.2164    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6127  -14.0392    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3618  -18.8851    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6476  -18.4720    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9328  -18.8840    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2187  -18.4709    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5039  -18.8828    0.0000 N   0  0  3  0  0  0           0  0  0
   15.7955  -18.4659    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0829  -18.8743    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0780  -19.6997    0.0000 N   0  0  3  0  0  0           0  0  0
   15.7919  -20.1149    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5108  -19.7049    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3632  -17.2335    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6488  -17.6461    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3616  -20.1089    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 14 16  1  0     0  0
  1 33  1  0     0  0
  6  7  1  0     0  0
 33 34  1  0     0  0
  1  2  2  0     0  0
 30 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.52287874528034

><pIC50 value against TTDS00247>
7.56863623584101

$$$$

  Mrv0541 04051115152D          

 24 26  0  0  0  0            999 V2000
   -1.3315    3.5320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    0.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    0.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -1.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -0.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  5  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  7  4  1  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  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
M  END

><pIC50 value against TTDR00538>
5.13667713987954

><pIC50 value against TTDS00247>
5.15490195998574

$$$$

  CDK    9/16/09,10:7

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.1409   -8.3682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -9.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -9.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -7.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -8.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -9.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -9.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   -8.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568   -8.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -7.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157   -7.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698   -6.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178   -5.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -5.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578   -6.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117  -10.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589  -10.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134  -11.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204  -11.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722  -11.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147  -10.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   -7.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709   -4.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765   -4.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 13 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.45593195564972

><pIC50 value against TTDS00247>
6.8

$$$$

          11280715262D 1   1.00000     0.00000     0

 47 54  0     1  0            999 V2000
    5.9542   -2.7875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3042   -2.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3667   -1.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7667   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -2.7875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2417   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5500   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -3.6125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -4.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8042    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -4.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4417    1.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5375   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -6.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6292   -7.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4667   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -7.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6667   -4.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -7.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -2.7875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 12 20  1  1     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 13  1  0     0  0
 24 25  1  0     0  0
 25 27  1  0     0  0
 26 24  1  0     0  0
 27 22  1  0     0  0
 28 19  2  0     0  0
 29 24  2  0     0  0
 30 22  2  0     0  0
 10 31  1  1     0  0
  1 32  1  6     0  0
 33 26  1  0     0  0
 34 14  1  0     0  0
 35 15  1  0     0  0
 36 18  1  0     0  0
 37 17  1  0     0  0
 38 20  1  0     0  0
 39 33  1  0     0  0
 40 33  1  0     0  0
 41 33  1  0     0  0
 42 31  1  0     0  0
 43 44  1  0     0  0
 44 35  2  0     0  0
 45 34  2  0     0  0
 46 45  1  0     0  0
  6 47  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 46 37  2  0     0  0
  8 11  2  0     0  0
 21 19  1  0     0  0
 43 36  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.45593195564972

><pIC50 value against TTDS00247>
6.79588001734407

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    7.4152    0.3375    0.0000 N   0  0
    7.4141   -0.4898    0.0000 C   0  0
    8.1289   -0.9027    0.0000 N   0  0
    8.1271    0.7503    0.0000 C   0  0
    8.8425    0.3412    0.0000 C   0  0
    8.8427   -0.4899    0.0000 C   0  0
    9.6332   -0.7457    0.0000 N   0  0
   10.1215   -0.0740    0.0000 N   0  0
    9.6328    0.5982    0.0000 C   0  0
   10.0429    1.3113    0.0000 C   0  0
   10.8690    1.3116    0.0000 C   0  0
   11.2800    2.0260    0.0000 C   0  0
   10.8661    2.7407    0.0000 C   0  0
   10.0368    2.7364    0.0000 C   0  0
    9.6295    2.0214    0.0000 C   0  0
    8.1246    1.5753    0.0000 N   0  0
   10.0337   -1.4670    0.0000 C   0  0
   10.8586   -1.4807    0.0000 C   0  0
    9.6094   -2.1744    0.0000 C   0  0
   11.2763    3.4565    0.0000 O   0  0
   12.1050    2.0272    0.0000 F   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
M  END

><pIC50 value against TTDR00538>
5.98296666070122

><pIC50 value against TTDS00247>
7.36653154442041

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -6.1277    0.8334    0.0000 N   0  0
   -6.1266    0.0060    0.0000 C   0  0
   -5.4086   -0.4069    0.0000 N   0  0
   -5.4104    1.2461    0.0000 C   0  0
   -4.6950    0.8370    0.0000 C   0  0
   -4.6948    0.0060    0.0000 C   0  0
   -3.9043   -0.2506    0.0000 N   0  0
   -3.4160    0.4219    0.0000 N   0  0
   -3.9047    1.0940    0.0000 C   0  0
   -3.4946    1.8072    0.0000 C   0  0
   -2.6685    1.8074    0.0000 C   0  0
   -2.2575    2.5219    0.0000 C   0  0
   -2.6714    3.2365    0.0000 C   0  0
   -3.5007    3.2322    0.0000 C   0  0
   -3.9080    2.5172    0.0000 C   0  0
   -5.4129    2.0711    0.0000 N   0  0
   -2.2612    3.9523    0.0000 F   0  0
   -1.4325    2.5231    0.0000 O   0  0
   -3.6497   -1.0393    0.0000 C   0  0  1  0  0  0
   -4.1344   -1.7069    0.0000 C   0  0
   -3.6493   -2.3742    0.0000 C   0  0
   -2.8647   -2.1190    0.0000 O   0  0
   -2.8650   -1.2941    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  6
M  END

><pIC50 value against TTDR00538>
5.31875876262441

><pIC50 value against TTDS00247>
7.85387196432176

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    7.4444   -5.3708    0.0000 N   0  0
    7.4432   -6.1982    0.0000 C   0  0
    8.1581   -6.6110    0.0000 N   0  0
    8.1563   -4.9580    0.0000 C   0  0
    8.8716   -5.3672    0.0000 C   0  0
    8.8719   -6.1982    0.0000 C   0  0
    9.6624   -6.4540    0.0000 N   0  0
   10.1507   -5.7823    0.0000 N   0  0
    9.6619   -5.1102    0.0000 C   0  0
   10.0721   -4.3970    0.0000 C   0  0
   10.8982   -4.3967    0.0000 C   0  0
   11.3092   -3.6823    0.0000 C   0  0
   10.8953   -2.9677    0.0000 C   0  0
   10.0660   -2.9719    0.0000 C   0  0
    9.6587   -3.6869    0.0000 C   0  0
    8.1538   -4.1330    0.0000 N   0  0
   10.0629   -7.1753    0.0000 C   0  0
   10.8878   -7.1891    0.0000 C   0  0
    9.6385   -7.8828    0.0000 C   0  0
   12.1342   -3.6811    0.0000 O   0  0
   12.5478   -4.3950    0.0000 C   0  0
   11.3054   -2.2518    0.0000 O   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 13 22  1  0
M  END

><pIC50 value against TTDR00538>
6.04191415147891

><pIC50 value against TTDS00247>
6.92081875395237

$$$$

          11280715542D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   10.3946  -13.9934    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3935  -14.8241    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1113  -15.2406    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1096  -13.5810    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8241  -13.9901    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8246  -14.8200    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5430  -15.2345    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2613  -14.8165    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2567  -13.9834    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5378  -13.5765    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5336  -12.7481    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2494  -12.3283    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9665  -12.7409    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6819  -12.3218    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6782  -11.4925    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1073  -12.7525    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6788  -15.2351    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9654  -14.8216    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3921  -12.3423    0.0000 C   0  0  3  0  0  0           0  0  0
   10.3919  -11.5188    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6808  -11.1086    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9655  -11.5193    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9658  -12.3448    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6814  -12.7595    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2383  -11.5016    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9485  -11.0819    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7689  -10.2767    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9476  -10.1987    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6197  -10.9557    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2507  -15.2326    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5374  -14.8191    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8225  -15.2301    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0690  -14.8979    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5162  -15.5097    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9273  -16.2245    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7341  -16.0543    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9698  -13.5654    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2 17  1  0     0  0
  5  4  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 16 19  1  0     0  0
 19 20  1  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10  5  2  0     0  0
 10 11  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 25 26  2  0     0  0
  2  3  2  0     0  0
 11 12  1  0     0  0
  5  6  1  0     0  0
 12 13  2  0     0  0
  3  6  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 25  1  0     0  0
 13 14  1  0     0  0
 18 30  1  0     0  0
  6  7  2  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 15 26  1  0     0  0
 25 12  1  0     0  0
  1  2  1  0     0  0
  4 16  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 32  1  0     0  0
  7  8  1  0     0  0
 13 37  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.04575749056067

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   14.9402  -17.8750    0.0000 N   0  0
   14.9391  -18.7023    0.0000 C   0  0
   15.6539  -19.1152    0.0000 N   0  0
   15.6521  -17.4622    0.0000 C   0  0
   16.3675  -17.8713    0.0000 C   0  0
   16.3677  -18.7024    0.0000 C   0  0
   17.1590  -18.9573    0.0000 N   0  0
   17.6465  -18.2865    0.0000 N   0  0
   17.1578  -17.6143    0.0000 C   0  0
   17.5679  -16.9012    0.0000 C   0  0
   18.3940  -16.9009    0.0000 C   0  0
   18.8050  -16.1865    0.0000 C   0  0
   18.3911  -15.4718    0.0000 C   0  0
   17.5618  -15.4761    0.0000 C   0  0
   17.1545  -16.1911    0.0000 C   0  0
   15.6496  -16.6372    0.0000 N   0  0
   17.5704  -19.6724    0.0000 C   0  0
   17.1568  -20.3862    0.0000 C   0  0
   18.3954  -19.6736    0.0000 C   0  0
   18.8013  -14.7560    0.0000 N   0  0
   19.6300  -16.1853    0.0000 O   0  0
   20.0436  -16.8991    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
  5  6  1  0
 21 22  1  0
M  END

><pIC50 value against TTDR00538>
5.4145392704915

><pIC50 value against TTDS00247>
7.63827216398241

$$$$

  SciTegic12131016252D

 24 26  0  0  0  0            999 V2000
    0.3444  -24.4750    0.0000 N   0  0
    0.3432  -25.3023    0.0000 C   0  0
    1.0581  -25.7152    0.0000 N   0  0
    1.0563  -24.0622    0.0000 C   0  0
    1.7716  -24.4713    0.0000 C   0  0
    1.7719  -25.3024    0.0000 C   0  0
    2.5624  -25.5582    0.0000 N   0  0
    3.0507  -24.8865    0.0000 N   0  0
    2.5619  -24.2143    0.0000 C   0  0
    2.9721  -23.5012    0.0000 C   0  0
    3.7982  -23.5009    0.0000 C   0  0
    4.2092  -22.7865    0.0000 C   0  0
    3.7953  -22.0718    0.0000 C   0  0
    2.9660  -22.0761    0.0000 C   0  0
    2.5587  -22.7911    0.0000 C   0  0
    1.0538  -23.2372    0.0000 N   0  0
    2.9629  -26.2795    0.0000 C   0  0
    3.7878  -26.2932    0.0000 C   0  0
    5.0342  -22.7853    0.0000 O   0  0
    4.2054  -21.3560    0.0000 O   0  0
    5.0304  -21.3533    0.0000 C   0  0
    2.5385  -26.9869    0.0000 C   0  0
    5.4478  -23.4991    0.0000 C   0  0
    3.3708  -26.9917    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 12 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 17 22  1  0
 10 11  2  0
 19 23  1  0
 17 24  1  0
M  END

><pIC50 value against TTDR00538>
5.19791074211827

><pIC50 value against TTDS00247>
6.53313237964589

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   -5.8139  -12.1166    0.0000 N   0  0
   -5.8151  -12.9440    0.0000 C   0  0
   -5.1003  -13.3569    0.0000 N   0  0
   -5.1021  -11.7039    0.0000 C   0  0
   -4.3867  -12.1130    0.0000 C   0  0
   -4.3864  -12.9440    0.0000 C   0  0
   -3.5959  -13.1999    0.0000 N   0  0
   -3.1076  -12.5281    0.0000 N   0  0
   -3.5964  -11.8560    0.0000 C   0  0
   -3.1863  -11.1428    0.0000 C   0  0
   -2.3601  -11.1426    0.0000 C   0  0
   -1.9491  -10.4281    0.0000 C   0  0
   -2.3631   -9.7135    0.0000 C   0  0
   -3.1923   -9.7178    0.0000 C   0  0
   -3.5996  -10.4328    0.0000 C   0  0
   -5.1045  -10.8789    0.0000 N   0  0
   -1.9529   -8.9977    0.0000 Cl  0  0
   -1.1241  -10.4269    0.0000 O   0  0
   -3.1954  -13.9211    0.0000 C   0  0  1  0  0  0
   -2.3705  -13.9349    0.0000 C   0  0
   -3.6198  -14.6286    0.0000 C   0  0
   -1.9700  -14.6562    0.0000 N   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  1
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 20 22  1  0
M  END

><pIC50 value against TTDR00538>
5.31875876262441

><pIC50 value against TTDS00247>
7.13667713987954

$$$$

          11280715392D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    1.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -4.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0750   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6000   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 10  1  0     0  0
 10  6  2  0     0  0
 11  4  1  0     0  0
 12  8  2  0     0  0
 13 17  1  0     0  0
 14  7  1  0     0  0
 15 12  1  0     0  0
 16 11  1  0     0  0
 17 11  1  0     0  0
 18  8  1  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21 18  2  0     0  0
 22 21  1  0     0  0
 23 19  1  0     0  0
  3  5  2  0     0  0
  9  7  2  0     0  0
 13 20  1  0     0  0
 22 15  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.95078197732982

><pIC50 value against TTDS00247>
7.27572413039921

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
   13.4527  -14.4208    0.0000 N   0  0
   13.4516  -15.2482    0.0000 C   0  0
   14.1664  -15.6610    0.0000 N   0  0
   14.1646  -14.0080    0.0000 C   0  0
   14.8800  -14.4172    0.0000 C   0  0
   14.8802  -15.2482    0.0000 C   0  0
   15.6727  -15.5026    0.0000 N   0  0
   16.1590  -14.8323    0.0000 N   0  0
   15.6703  -14.1602    0.0000 C   0  0
   16.0804  -13.4470    0.0000 C   0  0
   16.9065  -13.4467    0.0000 C   0  0
   16.0743  -12.0219    0.0000 C   0  0
   15.6670  -12.7369    0.0000 C   0  0
   14.1621  -13.1830    0.0000 N   0  0
   16.9038  -12.0186    0.0000 C   0  0
   17.3141  -12.7333    0.0000 C   0  0
   18.1207  -12.5639    0.0000 N   0  0
   18.2088  -11.7445    0.0000 C   0  0
   17.4567  -11.4076    0.0000 C   0  0
   15.9322  -16.2887    0.0000 C   0  0
   15.4488  -16.9572    0.0000 C   0  0
   15.9351  -17.6236    0.0000 C   0  0
   16.7192  -17.3670    0.0000 C   0  0
   16.7174  -16.5420    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDR00538>
7.07058107428571

><pIC50 value against TTDS00247>
7.76955107862173

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   14.2694  -24.3000    0.0000 N   0  0
   14.2682  -25.1273    0.0000 C   0  0
   14.9831  -25.5402    0.0000 N   0  0
   14.9812  -23.8872    0.0000 C   0  0
   15.6966  -24.2963    0.0000 C   0  0
   15.6969  -25.1274    0.0000 C   0  0
   16.4881  -25.3823    0.0000 N   0  0
   16.9757  -24.7115    0.0000 N   0  0
   16.4869  -24.0393    0.0000 C   0  0
   16.8971  -23.3262    0.0000 C   0  0
   17.7232  -23.3259    0.0000 C   0  0
   18.1342  -22.6115    0.0000 C   0  0
   17.7203  -21.8968    0.0000 C   0  0
   16.8910  -21.9011    0.0000 C   0  0
   16.4837  -22.6161    0.0000 C   0  0
   14.9788  -23.0622    0.0000 N   0  0
   18.1304  -21.1810    0.0000 N   0  0
   18.9592  -22.6103    0.0000 O   0  0
   16.7491  -26.1671    0.0000 C   0  0
   16.2650  -26.8351    0.0000 C   0  0
   16.7507  -27.5020    0.0000 C   0  0
   17.5351  -27.2461    0.0000 C   0  0
   17.5340  -26.4212    0.0000 C   0  0
   19.3728  -23.3241    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
 18 24  1  0
M  END

><pIC50 value against TTDR00538>
7.07572071393812

><pIC50 value against TTDS00247>
8.65757731917779

$$$$

  SciTegic02131210002D

 33 36  0  0  0  0            999 V2000
   -0.4556  -22.4666    0.0000 C   0  0
   -0.4568  -23.2940    0.0000 C   0  0
    0.2581  -23.7069    0.0000 C   0  0
    0.2563  -22.0539    0.0000 C   0  0
    0.9716  -22.4630    0.0000 C   0  0
    0.9704  -23.2961    0.0000 C   0  0
    1.6873  -23.7113    0.0000 N   0  0
    2.4100  -23.2981    0.0000 C   0  0
    1.6897  -22.0452    0.0000 N   0  0
    2.4075  -22.4650    0.0000 C   0  0
    3.0286  -21.9121    0.0000 C   0  0
    2.6947  -21.1817    0.0000 N   0  0
    1.8673  -21.2328    0.0000 C   0  0
    3.1242  -23.7111    0.0000 N   0  0
    3.8389  -23.2990    0.0000 C   0  0
    4.5492  -23.7145    0.0000 C   0  0
    5.2635  -23.3032    0.0000 C   0  0
    5.2644  -22.4773    0.0000 C   0  0
    4.5452  -22.0645    0.0000 C   0  0
    3.8339  -22.4783    0.0000 C   0  0
   -1.1702  -22.0543    0.0000 N   0  0
   -1.8845  -22.4670    0.0000 C   0  0
   -2.5991  -22.0546    0.0000 C   0  0
   -1.8843  -23.2920    0.0000 O   0  0
   -3.3135  -22.4673    0.0000 C   0  0
   -4.0281  -22.0550    0.0000 C   0  0
   -4.7424  -22.4677    0.0000 N   0  0
   -5.4570  -22.0553    0.0000 C   0  0
   -4.7422  -23.2927    0.0000 C   0  0
   -1.1704  -21.2293    0.0000 C   0  0
   -1.1715  -23.7059    0.0000 Cl  0  0
    4.5465  -24.5395    0.0000 C   0  0
    4.5428  -21.2395    0.0000 F   0  0
  5  9  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 17 18  2  0
  8 10  1  0
 18 19  1  0
  9 10  1  0
 19 20  2  0
 20 15  1  0
  5  4  2  0
  1 21  1  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 22 24  2  0
  2  3  1  0
 23 25  2  0
 10 11  2  0
 25 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
 13  9  1  0
 27 29  1  0
  3  6  2  0
 21 30  1  0
  8 14  1  0
  2 31  1  0
  1  2  2  0
 16 32  1  0
 14 15  1  0
 19 33  1  0
M  END

><pIC50 value against TTDR00538>
8.47495519296315

><pIC50 value against TTDS00247>
6.38721614328026

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -5.4348  -24.4916    0.0000 N   0  0
   -5.4359  -25.3190    0.0000 C   0  0
   -4.7211  -25.7319    0.0000 N   0  0
   -4.7229  -24.0789    0.0000 C   0  0
   -4.0075  -24.4880    0.0000 C   0  0
   -4.0073  -25.3190    0.0000 C   0  0
   -3.2168  -25.5756    0.0000 N   0  0
   -2.7285  -24.9031    0.0000 N   0  0
   -3.2172  -24.2310    0.0000 C   0  0
   -2.8071  -23.5178    0.0000 C   0  0
   -1.9810  -23.5176    0.0000 C   0  0
   -1.5700  -22.8031    0.0000 C   0  0
   -1.9839  -22.0885    0.0000 C   0  0
   -2.8132  -22.0928    0.0000 C   0  0
   -3.2205  -22.8078    0.0000 C   0  0
   -4.7254  -23.2539    0.0000 N   0  0
   -1.5737  -21.3727    0.0000 F   0  0
   -0.7450  -22.8019    0.0000 O   0  0
   -2.9622  -26.3643    0.0000 C   0  0
   -3.4469  -27.0319    0.0000 C   0  0
   -2.9618  -27.6992    0.0000 C   0  0
   -2.1772  -27.4440    0.0000 C   0  0
   -2.1775  -26.6191    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDR00538>
6.49757288001557

><pIC50 value against TTDS00247>
9.25963731050576

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
   -0.9473   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9484   -2.9273    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2336   -3.3402    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2354   -1.6872    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4800   -2.0963    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4807   -2.9232    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1960   -3.3341    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9111   -2.9194    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9063   -2.0894    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1904   -1.6822    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1860   -0.8572    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6158   -1.6718    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3277   -1.2550    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8983   -0.4409    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7206   -0.4374    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3043    0.2749    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2989    1.0999    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0160    1.5181    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0110    2.3423    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2933    2.7510    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    2.3294    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5877    1.5066    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6597   -1.6878    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6586   -0.8617    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3723   -0.4494    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0877   -0.8622    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0848   -1.6914    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3705   -2.0999    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8028   -0.4508    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8041    0.3742    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.0914    0.7901    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0907    1.6114    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8040    2.0267    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5197    1.6143    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5220    0.7867    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1 23  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 14 11  1  1     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.39794000867204

><pIC50 value against TTDS00247>
6.24412514432751

$$$$

  CDK    9/16/09,10:7

 22 25  0  0  0  0  0  0  0  0999 V2000
   16.2976   -6.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2962   -7.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0085   -7.7084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065   -6.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7239   -6.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7245   -7.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5146   -7.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0025   -6.8798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5138   -6.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7654   -5.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5728   -5.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8271   -4.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2749   -3.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4653   -4.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2149   -4.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0027   -5.2328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7698   -8.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2159   -8.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4705   -9.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2774   -9.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8294   -9.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719   -8.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.09691001300806

><pIC50 value against TTDS00247>
6.3

$$$$

  CDK    9/16/09,10:7

 27 30  0  0  0  0  0  0  0  0999 V2000
   14.2367   -8.0942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2354   -8.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9476   -9.3334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9456   -7.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6630   -8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6635   -8.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4537   -9.1772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9415   -8.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4528   -7.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7044   -7.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5118   -6.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7660   -6.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2139   -5.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4043   -5.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1539   -6.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7077   -9.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1549  -10.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4095  -11.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2164  -11.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7683  -10.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5109  -10.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9418   -6.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4689   -4.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2747   -4.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9164   -4.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8273   -5.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6331   -4.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 13 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.88605664769316

><pIC50 value against TTDS00247>
5

$$$$

  SciTegic12131016252D

 25 29  0  0  0  0            999 V2000
    8.5736    0.6625    0.0000 N   0  0
    8.5724   -0.1648    0.0000 C   0  0
    9.2872   -0.5777    0.0000 N   0  0
    9.2854    1.0753    0.0000 C   0  0
   10.0008    0.6662    0.0000 C   0  0
   10.0011   -0.1649    0.0000 C   0  0
   10.7929   -0.4196    0.0000 N   0  0
   11.2799    0.2510    0.0000 N   0  0
   10.7911    0.9232    0.0000 C   0  0
   11.2012    1.6363    0.0000 C   0  0
   12.0274    1.6366    0.0000 C   0  0
   11.1952    3.0614    0.0000 N   0  0
   10.7879    2.3464    0.0000 C   0  0
    9.2830    1.9003    0.0000 N   0  0
   12.0244    3.0657    0.0000 C   0  0
   12.4350    2.3500    0.0000 C   0  0
   13.2582    2.3487    0.0000 C   0  0
   13.6718    3.0623    0.0000 C   0  0
   13.2562    3.7788    0.0000 C   0  0
   12.4344    3.7765    0.0000 C   0  0
   11.0508   -1.2006    0.0000 C   0  0
   10.5670   -1.8688    0.0000 C   0  0
   11.0530   -2.5355    0.0000 C   0  0
   11.8373   -2.2793    0.0000 C   0  0
   11.8358   -1.4543    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
 21 22  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  7 21  1  0
M  END

><pIC50 value against TTDR00538>
6.26760624017703

><pIC50 value against TTDS00247>
6.14508697769215

$$$$

  SciTegic10241210162D

 21 23  0  0  0  0            999 V2000
   -5.8092   -6.2202    0.0000 N   0  0
   -5.8103   -7.0475    0.0000 C   0  0
   -5.0956   -7.4603    0.0000 N   0  0
   -5.0974   -5.8074    0.0000 C   0  0
   -4.3821   -6.2166    0.0000 C   0  0
   -4.3819   -7.0475    0.0000 C   0  0
   -3.5915   -7.3041    0.0000 N   0  0
   -3.1032   -6.6317    0.0000 N   0  0
   -3.5919   -5.9596    0.0000 C   0  0
   -5.0999   -4.9825    0.0000 N   0  0
   -3.3364   -8.0886    0.0000 C   0  0
   -3.8881   -8.7018    0.0000 C   0  0
   -2.5294   -8.2599    0.0000 C   0  0
   -3.3334   -5.1756    0.0000 C   0  0
   -2.5252   -5.0049    0.0000 C   0  0
   -2.2704   -4.2211    0.0000 C   0  0
   -2.8228   -3.6073    0.0000 C   0  0
   -3.6333   -3.7825    0.0000 C   0  0
   -3.8843   -4.5662    0.0000 C   0  0
   -2.5693   -2.8223    0.0000 O   0  0
   -1.7626   -2.6494    0.0000 C   0  0
  4 10  1  0
  5  6  1  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  9 14  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
 20 21  1  0
M  END

><pIC50 value against TTDR00538>
5.36653154442041

><pIC50 value against TTDS00247>
6.42021640338319

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
    6.5402    0.9875    0.0000 N   0  0
    6.5391    0.1602    0.0000 C   0  0
    7.2539   -0.2527    0.0000 N   0  0
    7.2521    1.4003    0.0000 C   0  0
    7.9675    0.9912    0.0000 C   0  0
    7.9677    0.1601    0.0000 C   0  0
    8.7582   -0.0965    0.0000 N   0  0
    9.2465    0.5760    0.0000 N   0  0
    8.7578    1.2482    0.0000 C   0  0
    9.1679    1.9613    0.0000 C   0  0
    9.9940    1.9616    0.0000 C   0  0
   10.4050    2.6760    0.0000 C   0  0
    9.9911    3.3907    0.0000 C   0  0
    9.1618    3.3864    0.0000 C   0  0
    8.7545    2.6714    0.0000 C   0  0
    7.2496    2.2253    0.0000 N   0  0
   10.4013    4.1102    0.0000 F   0  0
   11.2300    2.6772    0.0000 O   0  0
    9.0114   -0.8797    0.0000 C   0  0
    8.4016   -1.4745    0.0000 C   0  0
    8.4930   -2.2760    0.0000 C   0  0
    9.8346   -0.9991    0.0000 C   0  0
   10.2401   -1.7154    0.0000 C   0  0
    9.9194   -2.5122    0.0000 C   0  0
    9.1611   -2.7369    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 22 23  1  0
  7 19  1  0
M  END

><pIC50 value against TTDR00538>
6.11069829749369

><pIC50 value against TTDS00247>
7.85387196432176

$$$$

          11280715362D 1   1.00000     0.00000     0

 48 53  0     0  0            999 V2000
    3.2625   -9.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292  -10.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -8.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167  -10.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7792  -10.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9875   -8.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -9.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -9.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917  -10.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042  -10.1042    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0875   -9.3917    0.0000 S   0  0  0  0  0  0           0  0  0
    3.0167   -7.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -8.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4667   -7.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5500   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -7.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8375   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3125   -4.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7375   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -7.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667  -11.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -8.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -5.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3708   -5.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4542   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042  -10.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667  -10.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -9.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -9.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -9.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -10.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11 12  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 14  1  0     0  0
 18 13  1  0     0  0
 19 25  1  0     0  0
 20 28  1  0     0  0
 21 13  2  0     0  0
 22 14  2  0     0  0
 23 15  2  0     0  0
 24 16  2  0     0  0
 25 42  2  0     0  0
 26 39  1  0     0  0
 27 41  1  0     0  0
 28 40  2  0     0  0
 29  6  1  0     0  0
 30  5  1  0     0  0
 31 17  1  0     0  0
 32 18  1  0     0  0
 33 15  1  0     0  0
 34 16  1  0     0  0
 35 31  1  0     0  0
 36 32  1  0     0  0
 37  7  2  0     0  0
 38  8  1  0     0  0
 39 36  2  0     0  0
 40 36  1  0     0  0
 41 35  2  0     0  0
 42 35  1  0     0  0
 43 10  1  0     0  0
 44  9  2  0     0  0
 45 38  2  0     0  0
 46 37  1  0     0  0
 47 44  1  0     0  0
 48 43  2  0     0  0
  7  9  1  0     0  0
 46 47  2  0     0  0
  8 10  2  0     0  0
 48 45  1  0     0  0
 26 20  2  0     0  0
 27 19  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.27572413039921

><pIC50 value against TTDS00247>
6.09691001300806

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6125   -5.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15 12  2  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 23  2  0     0  0
 21 22  2  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
  5  6  2  0     0  0
  7 11  1  0     0  0
 17 25  2  0     0  0
 16 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
9

><pIC50 value against TTDS00247>
6.65757731917779

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16 20  1  0     0  0
 17 15  1  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 16  1  0     0  0
 23 24  2  0     0  0
 24 12  1  0     0  0
 25 23  1  0     0  0
  5  6  2  0     0  0
 16 21  2  0     0  0
  7 11  1  0     0  0
 15 25  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.09691001300806

><pIC50 value against TTDS00247>
6.39794000867204

$$$$

          11280715392D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    9.8542   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -1.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8542    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9042   -1.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1417   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1417    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6875   -2.8750    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4375    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6875   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2667   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3542   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9042   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417    1.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9625    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9375   -4.6625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3500    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7875    2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6000    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8500   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12  6  1  0     0  0
 13  7  2  0     0  0
 14  6  1  0     0  0
 15 17  1  0     0  0
 16  9  2  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20  8  1  0     0  0
 21 16  1  0     0  0
 22 15  1  0     0  0
 23  9  1  0     0  0
 24 21  1  0     0  0
 25 23  2  0     0  0
 26 25  1  0     0  0
 27 22  1  0     0  0
  4  5  2  0     0  0
 11  8  2  0     0  0
 10 18  1  0     0  0
 26 21  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.13076828026902

><pIC50 value against TTDS00247>
8.52287874528034

$$$$

  SciTegic12131016252D

 29 32  0  0  0  0            999 V2000
    8.5486   -0.8625    0.0000 N   0  0
    8.5474   -1.6898    0.0000 C   0  0
    9.2622   -2.1027    0.0000 N   0  0
    9.2604   -0.4497    0.0000 C   0  0
    9.9758   -0.8588    0.0000 C   0  0
    9.9761   -1.6899    0.0000 C   0  0
   10.7685   -1.9443    0.0000 N   0  0
   11.2549   -1.2740    0.0000 N   0  0
   10.7661   -0.6018    0.0000 C   0  0
   11.1762    0.1113    0.0000 C   0  0
   12.0024    0.1116    0.0000 C   0  0
   11.1702    1.5364    0.0000 C   0  0
   10.7629    0.8214    0.0000 C   0  0
    9.2580    0.3753    0.0000 N   0  0
   11.1899   -2.6535    0.0000 C   0  0
   10.7864   -3.3731    0.0000 C   0  0
   12.0149   -2.6432    0.0000 C   0  0
   11.9996    1.5397    0.0000 C   0  0
   12.4100    0.8250    0.0000 C   0  0
   13.2165    0.9944    0.0000 C   0  0
   13.3047    1.8139    0.0000 C   0  0
   12.5535    2.1518    0.0000 N   0  0
   12.1360    2.8633    0.0000 C   0  0
   12.5434    3.5807    0.0000 O   0  0
   11.3110    2.8574    0.0000 O   0  0
   12.1258    4.2995    0.0000 C   0  0
   12.5332    5.0154    0.0000 C   0  0
   11.3008    4.2887    0.0000 C   0  0
   11.6631    4.9853    0.0000 C   0  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
 10 11  2  0
 22 23  1  0
 11 19  1  0
 23 24  1  0
 23 25  2  0
 18 12  1  0
 24 26  1  0
  2  3  1  0
 26 27  1  0
 12 13  2  0
 26 28  1  0
 13 10  1  0
 26 29  1  0
M  END

><pIC50 value against TTDR00538>
6.74714696902011

><pIC50 value against TTDS00247>
7.33724216831843

$$$$

          11280715012D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    2.9792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5500   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4250   -3.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -4.3500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5958   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9792   -1.6292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9542    0.5875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1042    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 24  2  0     0  0
 23 15  2  0     0  0
 24 16  1  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 10  9  1  0     0  0
 22 23  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.34678748622466

><pIC50 value against TTDS00247>
6.65757731917779

$$$$

  SciTegic12201110432D

 21 23  0  0  0  0            999 V2000
    0.7621    0.9679    0.0000 C   0  0
    1.4765    1.3804    0.0000 N   0  0
    2.1910    0.9679    0.0000 C   0  0
    2.1910    0.1429    0.0000 N   0  0
    1.4765   -0.2696    0.0000 C   0  0
    0.7621    0.1429    0.0000 C   0  0
   -0.0226   -0.1121    0.0000 C   0  0
   -0.5075    0.5554    0.0000 N   0  0
   -0.0226    1.2228    0.0000 N   0  0
   -0.2775   -0.8967    0.0000 C   0  0
    0.2745   -1.5098    0.0000 C   0  0
    0.0196   -2.2944    0.0000 C   0  0
   -0.7874   -2.4659    0.0000 C   0  0
   -1.3394   -1.8528    0.0000 C   0  0
   -1.0845   -1.0682    0.0000 C   0  0
   -0.2775    2.0074    0.0000 C   0  0
   -0.5324    2.7921    0.0000 C   0  0
   -1.0621    1.7525    0.0000 C   0  0
    0.5071    2.2624    0.0000 C   0  0
    1.4765   -1.0946    0.0000 N   0  0
   -1.0423   -3.2506    0.0000 Cl  0  0
  1  2  1  0
  1  6  2  0
  1  9  1  0
  3  2  2  0
  3  4  1  0
  5  4  2  0
  5  6  1  0
  5 20  1  0
  6  7  1  0
  7  8  2  0
 10  7  1  0
  9  8  1  0
 16  9  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 21  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END

><pIC50 value against TTDR00538>
6.31875876262441

><pIC50 value against TTDS00247>
7.30102999566398

$$$$

          11280715392D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    1.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -4.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2792   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5375   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3250   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  4  1  0     0  0
 10  6  2  0     0  0
 11  3  1  0     0  0
 12 20  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  7  1  0     0  0
 16 18  1  0     0  0
 17 11  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 11  1  0     0  0
 21 16  1  0     0  0
 22 17  1  0     0  0
  4  5  2  0     0  0
  8  7  2  0     0  0
 12 22  1  0     0  0
 16 19  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.57348873863543

><pIC50 value against TTDS00247>
7.43179827593301

$$$$

          11280715392D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    1.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -4.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0750   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6000   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 10  1  0     0  0
 10  6  2  0     0  0
 11  4  1  0     0  0
 12  8  2  0     0  0
 13 17  1  0     0  0
 14  7  1  0     0  0
 15 12  1  0     0  0
 16 11  1  0     0  0
 17 11  1  0     0  0
 18  8  1  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21 18  2  0     0  0
 22 21  1  0     0  0
  3  5  2  0     0  0
  9  7  2  0     0  0
 13 20  1  0     0  0
 22 15  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.8153085691824

><pIC50 value against TTDS00247>
8.22184874961636

$$$$

          11280714442D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    3.7042    0.7958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -2.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542    0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1500    0.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  9  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12  3  2  0     0  0
 13  2  2  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16 24  1  0     0  0
 17 23  2  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 14  2  0     0  0
 21 15  1  0     0  0
 22 19  1  0     0  0
 23 20  1  0     0  0
 24 21  2  0     0  0
 25 18  2  0     0  0
 26 17  1  0     0  0
 27 16  1  0     0  0
  4  5  1  0     0  0
  6  7  2  0     0  0
 17 25  1  0     0  0
 16 22  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.60205999132796

><pIC50 value against TTDS00247>
5.09691001300806

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    8.8861  -18.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8849  -19.3732    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5997  -19.7860    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5979  -18.1330    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3133  -18.5422    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3141  -19.3690    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0294  -19.7800    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7444  -19.3652    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7396  -18.5352    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0237  -18.1280    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0194  -17.3030    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4491  -18.1176    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1611  -17.7008    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7316  -16.8867    0.0000 C   0  0  2  0  0  0           0  0  0
   12.5539  -16.8832    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1376  -16.1709    0.0000 C   0  0  1  0  0  0           0  0  0
   12.1323  -15.3460    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8493  -14.9277    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8444  -14.1035    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1267  -13.6948    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4126  -14.1164    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4211  -14.9392    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1701  -19.7851    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4560  -19.3720    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7412  -19.7840    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0270  -19.3709    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3122  -19.7828    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6039  -19.3659    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8912  -19.7743    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8863  -20.5997    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6003  -21.0149    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3192  -20.6049    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1715  -18.1335    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4571  -18.5461    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 14 16  1  0     0  0
  1 33  1  0     0  0
  6  7  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.30102999566398

><pIC50 value against TTDS00247>
7.34678748622466

$$$$

  SciTegic01161211233D

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

><pIC50 value against TTDR00538>
5.72124639904717

><pIC50 value against TTDS00247>
6.72124639904717

$$$$

          11280715262D 1   1.00000     0.00000     0

 44 52  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 19  1  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26 21  2  0     0  0
 10 27  1  1     0  0
  1 28  1  6     0  0
 29 15  1  0     0  0
 30 14  1  0     0  0
 31 17  1  0     0  0
 32 18  1  0     0  0
 33 19  1  0     0  0
 34 25  2  0     0  0
 35 25  1  0     0  0
 36 27  1  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 40  1  0     0  0
 40 29  2  0     0  0
 41 35  2  0     0  0
 42 34  1  0     0  0
 43 41  1  0     0  0
  6 44  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 31 38  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 39 32  2  0     0  0
 42 43  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.72124639904717

><pIC50 value against TTDS00247>
6.09691001300806

$$$$

          11280714442D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    3.7375    0.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3875    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4500   -2.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2792    0.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9750   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  9  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12  3  2  0     0  0
 13  2  2  0     0  0
 14 10  1  0     0  0
 15 11  1  0     0  0
 16 10  1  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 15  1  0     0  0
 20 15  2  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 23  2  0     0  0
 26 22  2  0     0  0
  5  4  1  0     0  0
  7  6  2  0     0  0
 21 26  1  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.06048074738138

><pIC50 value against TTDS00247>
6

$$$$

  CDK    9/16/09,10:7

 29 32  0  0  0  0  0  0  0  0999 V2000
   -5.2306    0.4492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190   -0.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -0.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977    2.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504    3.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    2.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105   -2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478   -2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -2.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -1.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248    1.6868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -3.9371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278   -4.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -4.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -4.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    2.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.52287874528034

><pIC50 value against TTDS00247>
7.5

$$$$

  SciTegic01161211253D

 26 29  0  0  0  0            999 V2000
   14.3152    0.2334    0.0000 N   0  0
   14.3141   -0.5940    0.0000 C   0  0
   15.0289   -1.0069    0.0000 N   0  0
   15.0271    0.6461    0.0000 C   0  0
   15.7425    0.2370    0.0000 C   0  0
   15.7427   -0.5894    0.0000 C   0  0
   16.5288   -0.8446    0.0000 N   0  0
   17.0145   -0.1758    0.0000 C   0  0
   16.5284    0.4926    0.0000 N   0  0
   15.0246    1.4711    0.0000 N   0  0
   14.3089    1.8815    0.0000 C   0  0
   14.3098    2.7058    0.0000 C   0  0
   13.5950    3.1160    0.0000 C   0  0
   12.8807    2.7014    0.0000 C   0  0
   12.8859    1.8721    0.0000 C   0  0
   13.6013    1.4655    0.0000 C   0  0
   13.6006   -1.0076    0.0000 N   0  0
   12.8866   -0.5923    0.0000 C   0  0
   12.1739   -1.0007    0.0000 C   0  0
   12.1690   -1.8261    0.0000 O   0  0
   12.8830   -2.2413    0.0000 C   0  0
   13.6019   -1.8313    0.0000 C   0  0
   12.1645    3.1108    0.0000 S   0  0
   11.4518    2.6952    0.0000 N   0  0
   11.5750    3.7000    0.0000 O   0  0
   12.5708    3.8292    0.0000 O   0  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
 17 18  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  4 10  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 17  1  0
  5  6  1  0
 14 23  1  0
 10 11  1  0
 23 24  1  0
 23 25  2  0
 11 12  2  0
 23 26  2  0
M  END

><pIC50 value against TTDR00538>
5

><pIC50 value against TTDS00247>
7.69897000433602

$$$$

  SciTegic02131210002D

 32 35  0  0  0  0            999 V2000
    0.1402   -4.9416    0.0000 C   0  0
    0.1391   -5.7690    0.0000 C   0  0
    0.8539   -6.1819    0.0000 C   0  0
    0.8521   -4.5289    0.0000 C   0  0
    1.5675   -4.9380    0.0000 C   0  0
    1.5663   -5.7711    0.0000 C   0  0
    2.2832   -6.1863    0.0000 N   0  0
    3.0058   -5.7731    0.0000 C   0  0
    2.2856   -4.5202    0.0000 N   0  0
    3.0033   -4.9400    0.0000 C   0  0
    3.6245   -4.3871    0.0000 C   0  0
    3.2905   -3.6255    0.0000 N   0  0
    2.4631   -3.7078    0.0000 C   0  0
    3.7201   -6.1861    0.0000 N   0  0
    4.4348   -5.7740    0.0000 C   0  0
    5.1451   -6.1895    0.0000 C   0  0
    5.8593   -5.7782    0.0000 C   0  0
    5.8603   -4.9523    0.0000 C   0  0
    5.1410   -4.5395    0.0000 C   0  0
    4.4297   -4.9533    0.0000 C   0  0
   -0.5743   -4.5293    0.0000 N   0  0
   -1.2887   -4.9420    0.0000 C   0  0
   -2.0033   -4.5296    0.0000 C   0  0
   -1.2885   -5.7670    0.0000 O   0  0
   -2.7176   -4.9423    0.0000 C   0  0
   -3.4322   -4.5300    0.0000 C   0  0
   -4.1466   -4.9427    0.0000 N   0  0
   -4.8612   -4.5303    0.0000 C   0  0
   -4.1464   -5.7677    0.0000 C   0  0
   -0.5745   -3.7043    0.0000 C   0  0
   -0.5757   -6.1809    0.0000 F   0  0
    5.1423   -7.0145    0.0000 C   0  0
 14 15  1  0
  5  9  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 17 18  2  0
  8 10  1  0
 18 19  1  0
  9 10  1  0
 19 20  2  0
 20 15  1  0
  5  4  2  0
  1 21  1  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 22 24  2  0
  2  3  1  0
 23 25  2  0
 10 11  2  0
 25 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
 13  9  1  0
 27 29  1  0
  3  6  2  0
 21 30  1  0
  8 14  1  0
  2 31  1  0
  1  2  2  0
 16 32  1  0
M  END

><pIC50 value against TTDR00538>
8.85387196432176

><pIC50 value against TTDS00247>
7.07572071393812

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    8.3861  -18.0291    0.0000 N   0  0
    8.3849  -18.8565    0.0000 C   0  0
    9.0997  -19.2694    0.0000 N   0  0
    9.0979  -17.6164    0.0000 C   0  0
    9.8133  -18.0255    0.0000 C   0  0
    9.8136  -18.8565    0.0000 C   0  0
   10.6040  -19.1131    0.0000 N   0  0
   11.0924  -18.4406    0.0000 N   0  0
   10.6036  -17.7685    0.0000 C   0  0
   11.0137  -17.0553    0.0000 C   0  0
   11.8399  -17.0551    0.0000 C   0  0
   12.2509  -16.3406    0.0000 C   0  0
   11.8369  -15.6260    0.0000 C   0  0
   11.0077  -15.6303    0.0000 C   0  0
   10.6004  -16.3453    0.0000 C   0  0
    9.0955  -16.7914    0.0000 N   0  0
   12.2471  -14.9102    0.0000 F   0  0
   13.0759  -16.3394    0.0000 O   0  0
   10.8593  -19.8954    0.0000 C   0  0
   10.4849  -20.6306    0.0000 C   0  0
   11.2201  -21.0049    0.0000 C   0  0
   11.5944  -20.2698    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 20 21  1  0
 21 22  1  0
 22 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDR00538>
5.53760200210104

><pIC50 value against TTDS00247>
7.61978875828839

$$$$

          05080814042D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
    3.2904   -2.3543    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2893   -3.1817    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -3.5946    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0024   -1.9415    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7178   -2.3507    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7185   -3.1775    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4339   -3.5885    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1490   -3.1737    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1442   -2.3438    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4283   -1.9364    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4239   -1.1115    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8538   -1.9261    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5657   -1.5092    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1362   -0.6951    0.0000 C   0  0  2  0  0  0           0  0  0
    6.9586   -0.6915    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5422    0.0207    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5368    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2540    1.2640    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2490    2.0882    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5312    2.4970    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8171    2.0754    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8256    1.2525    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5745   -3.5936    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8602   -3.1806    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  5  6  1  0     0  0
 12 13  3  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.74472749489669

><pIC50 value against TTDS00247>
6.76955107862173

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
   11.3582   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3570   -1.8567    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0720   -2.2697    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0702   -0.6165    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7856   -1.0256    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7864   -1.8525    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5018   -2.2636    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2169   -1.8487    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2122   -1.0187    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4962   -0.6114    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4918    0.2136    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9218   -0.6011    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6337   -0.1841    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2042    0.6300    0.0000 C   0  0  2  0  0  0           0  0  0
   15.0265    0.6336    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6102    1.3459    0.0000 C   0  0  1  0  0  0           0  0  0
   14.6048    2.1710    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3220    2.5892    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3170    3.4135    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5992    3.8222    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8850    3.4007    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8935    2.5777    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6441   -2.2690    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9296   -1.8541    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2152   -2.2655    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2141   -3.0915    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9334   -3.5044    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6448   -3.0907    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4998   -3.5043    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7850   -3.0922    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7873   -2.2663    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0767   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3599   -2.2637    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3583   -3.0897    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0736   -3.5063    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2 23  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 14 11  1  1     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.09691001300806

><pIC50 value against TTDS00247>
6.85387196432176

$$$$

          11280714572D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    8.2125   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1167   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -3.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0125   -6.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0042   -7.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7000   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0125   -4.6917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.2125   -1.5667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.8083   -4.6875    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9250   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -8.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7500   -7.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 32  1  0     0  0
 23 24  2  0     0  0
 24 16  1  0     0  0
 25 15  2  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 28 18  1  0     0  0
 29 19  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 29  1  0     0  0
 35 31  1  0     0  0
 36 30  1  0     0  0
  9 10  1  0     0  0
 23 25  1  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.61978875828839

><pIC50 value against TTDS00247>
7.35654732351381

$$$$

          11280715122D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    3.1542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -4.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  2  1  0     0  0
 12 10  2  0     0  0
 13 19  2  0     0  0
 14  4  1  0     0  0
 15 11  2  0     0  0
 16 13  1  0     0  0
 17 22  1  0     0  0
 18  3  2  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 14  1  0     0  0
 23 20  2  0     0  0
 24 17  1  0     0  0
 25  8  1  0     0  0
 26  9  1  0     0  0
 27 23  1  0     0  0
 28 16  2  0     0  0
 29 28  1  0     0  0
 30 29  2  0     0  0
 31 27  1  0     0  0
 32 25  1  0     0  0
 33 26  1  0     0  0
  9  8  2  0     0  0
 32 33  1  0     0  0
  7 10  1  0     0  0
 12 13  1  0     0  0
 30 23  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.0515870342214

><pIC50 value against TTDS00247>
7

$$$$

          11280715392D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    9.8542   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -1.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8542    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3542   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6875   -2.8750    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9042   -1.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1417   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1417    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6875   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2667   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4375   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9042   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1042   -3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7042    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -4.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1417    1.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9625    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3500    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7875    2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6000    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8750   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7 13  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12 15  1  0     0  0
 13  8  1  0     0  0
 14  6  1  0     0  0
 15  9  2  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  6  2  0     0  0
 19 11  2  0     0  0
 20 14  1  0     0  0
 21 10  1  0     0  0
 22 19  1  0     0  0
 23 11  1  0     0  0
 24 22  1  0     0  0
 25 23  2  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 20  1  0     0  0
 29 25  1  0     0  0
  4  5  2  0     0  0
 12 10  2  0     0  0
  7 17  1  0     0  0
 29 22  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.65757731917779

><pIC50 value against TTDS00247>
8.30102999566398

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
   12.6486  -17.6083    0.0000 N   0  0
   12.6474  -18.4357    0.0000 C   0  0
   13.3622  -18.8485    0.0000 N   0  0
   13.3604  -17.1955    0.0000 C   0  0
   14.0758  -17.6047    0.0000 C   0  0
   14.0761  -18.4357    0.0000 C   0  0
   14.8666  -18.6915    0.0000 N   0  0
   15.3549  -18.0198    0.0000 N   0  0
   14.8661  -17.3477    0.0000 C   0  0
   15.2762  -16.6345    0.0000 C   0  0
   16.1024  -16.6342    0.0000 C   0  0
   16.5134  -15.9198    0.0000 C   0  0
   16.0994  -15.2052    0.0000 C   0  0
   15.2702  -15.2094    0.0000 C   0  0
   14.8629  -15.9244    0.0000 C   0  0
   13.3580  -16.3705    0.0000 N   0  0
   17.3384  -15.9186    0.0000 O   0  0
   16.5096  -14.4893    0.0000 O   0  0
   17.3346  -14.4866    0.0000 C   0  0
   15.1235  -19.4757    0.0000 C   0  0
   14.6389  -20.1434    0.0000 C   0  0
   15.1241  -20.8106    0.0000 C   0  0
   15.9087  -20.5553    0.0000 C   0  0
   15.9082  -19.7303    0.0000 C   0  0
   17.7447  -13.7708    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
 11 12  1  0
 19 25  1  0
M  END

><pIC50 value against TTDR00538>
6.11463877996849

><pIC50 value against TTDS00247>
6.86966623150499

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   -6.0518   -6.4033    0.0000 N   0  0
   -6.0506   -7.2311    0.0000 C   0  0
   -5.3322   -7.6442    0.0000 N   0  0
   -5.3340   -5.9903    0.0000 C   0  0
   -4.6183   -6.3996    0.0000 C   0  0
   -4.6180   -7.2312    0.0000 C   0  0
   -3.8252   -7.4857    0.0000 N   0  0
   -3.3385   -6.8151    0.0000 N   0  0
   -3.8276   -6.1425    0.0000 C   0  0
   -3.4172   -5.4290    0.0000 C   0  0
   -2.5907   -5.4287    0.0000 C   0  0
   -3.4233   -4.0032    0.0000 C   0  0
   -3.8308   -4.7186    0.0000 C   0  0
   -5.3365   -5.1649    0.0000 N   0  0
   -3.4035   -8.1953    0.0000 C   0  0
   -3.8073   -8.9153    0.0000 C   0  0
   -2.5781   -8.1850    0.0000 C   0  0
   -2.5934   -3.9999    0.0000 C   0  0
   -2.1828   -4.7150    0.0000 C   0  0
   -1.3758   -4.5455    0.0000 C   0  0
   -1.2877   -3.7255    0.0000 C   0  0
   -2.0392   -3.3875    0.0000 O   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDR00538>
6.01592296609717

><pIC50 value against TTDS00247>
6.62342304294349

$$$$

  CDK    9/16/09,10:6

 41 45  0  0  0  0  0  0  0  0999 V2000
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    3.8466   -4.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1876   -4.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104   -5.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361   -5.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -4.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123   -4.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -6.2638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 18 23  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 24  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 29  1  0  0  0  0 
  2 14  1  0  0  0  0 
 21 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 34  2  0  0  0  0 
  7  8  2  0  0  0  0 
 33 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  2  0  0  0  0 
  5  4  2  0  0  0  0 
 36 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  2  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
  4  1  1  0  0  0  0 
 37 41  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.09691001300806

><pIC50 value against TTDS00247>
5.52287874528034

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   13.5652  -24.9916    0.0000 N   0  0
   13.5641  -25.8190    0.0000 C   0  0
   14.2789  -26.2319    0.0000 N   0  0
   14.2771  -24.5789    0.0000 C   0  0
   14.9925  -24.9880    0.0000 C   0  0
   14.9927  -25.8190    0.0000 C   0  0
   15.7832  -26.0756    0.0000 N   0  0
   16.2715  -25.4031    0.0000 N   0  0
   15.7828  -24.7310    0.0000 C   0  0
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   17.4300  -23.3031    0.0000 C   0  0
   17.0161  -22.5885    0.0000 C   0  0
   16.1868  -22.5928    0.0000 C   0  0
   15.7795  -23.3078    0.0000 C   0  0
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   18.2550  -23.3019    0.0000 O   0  0
   17.4322  -24.7317    0.0000 F   0  0
   16.0405  -26.8606    0.0000 C   0  0
   15.5558  -27.5282    0.0000 C   0  0
   16.0409  -28.1955    0.0000 C   0  0
   16.8255  -27.9403    0.0000 C   0  0
   16.8252  -27.1154    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 11 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDR00538>
5.75202673363819

><pIC50 value against TTDS00247>
8

$$$$

          11280715352D 1   1.00000     0.00000     0

 42 47  0     0  0            999 V2000
    3.2625   -9.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292  -10.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -8.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167  -10.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7792  -10.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9875   -8.9917    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.5917  -10.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042  -10.1042    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0875   -9.3917    0.0000 S   0  0  0  0  0  0           0  0  0
    3.0167   -7.9500    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.0125   -9.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -9.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -9.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -10.5000    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.2583   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -7.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
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  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11 12  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15 14  1  0     0  0
 16 13  1  0     0  0
 17 13  2  0     0  0
 18 14  2  0     0  0
 19  6  1  0     0  0
 20  5  1  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23  7  2  0     0  0
 24  8  1  0     0  0
 25 10  1  0     0  0
 26  9  2  0     0  0
 27 21  1  0     0  0
 28 22  1  0     0  0
 29 27  2  0     0  0
 30 27  1  0     0  0
 31 28  2  0     0  0
 32 28  1  0     0  0
 33 24  2  0     0  0
 34 23  1  0     0  0
 35 26  1  0     0  0
 36 25  2  0     0  0
 37 30  2  0     0  0
 38 31  1  0     0  0
 39 32  2  0     0  0
 40 29  1  0     0  0
 41 37  1  0     0  0
 42 39  1  0     0  0
  7  9  1  0     0  0
 34 35  2  0     0  0
  8 10  2  0     0  0
 36 33  1  0     0  0
 38 42  2  0     0  0
 40 41  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.76955107862173

><pIC50 value against TTDS00247>
5.09691001300806

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
   -6.0194  -16.7625    0.0000 N   0  0
   -6.0182  -17.5898    0.0000 C   0  0
   -5.3003  -18.0027    0.0000 N   0  0
   -5.3021  -16.3497    0.0000 C   0  0
   -4.5867  -16.7588    0.0000 C   0  0
   -4.5864  -17.5899    0.0000 C   0  0
   -3.7959  -17.8457    0.0000 N   0  0
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   -3.3863  -15.7887    0.0000 C   0  0
   -2.5601  -15.7884    0.0000 C   0  0
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   -2.5631  -14.3593    0.0000 C   0  0
   -3.3923  -14.3636    0.0000 C   0  0
   -3.7996  -15.0786    0.0000 C   0  0
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   -1.3241  -15.0728    0.0000 O   0  0
   -2.1529  -13.6435    0.0000 O   0  0
   -1.3279  -13.6408    0.0000 C   0  0
   -3.5390  -18.6299    0.0000 C   0  0
   -4.0236  -19.2976    0.0000 C   0  0
   -3.5384  -19.9648    0.0000 C   0  0
   -2.7538  -19.7095    0.0000 C   0  0
   -2.7543  -18.8845    0.0000 C   0  0
   -2.0861  -20.1941    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
 11 12  1  0
 23 25  1  0
M  END

><pIC50 value against TTDR00538>
6.56863623584101

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

          11280715022D 1   1.00000     0.00000     0

 44 49  0     0  0            999 V2000
    6.4542   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.4875   -3.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9042   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
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  2 13  1  0     0  0
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 12  3  1  0     0  0
 13 14  1  0     0  0
 14  1  1  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17 10  1  0     0  0
 18  9  2  0     0  0
 19  8  1  0     0  0
 20  7  2  0     0  0
 21 12  2  0     0  0
 22 11  2  0     0  0
 23 17  2  0     0  0
 24 18  1  0     0  0
 25  5  1  0     0  0
 26  6  1  0     0  0
 27 15  1  0     0  0
 28 16  1  0     0  0
 29 19  2  0     0  0
 30 20  1  0     0  0
 31 24  1  0     0  0
 32 23  1  0     0  0
 33 27  1  0     0  0
 34 28  2  0     0  0
 35 28  1  0     0  0
 36 27  2  0     0  0
 37 31  1  0     0  0
 38 32  1  0     0  0
 39 36  1  0     0  0
 40 33  2  0     0  0
 41 34  1  0     0  0
 42 35  2  0     0  0
 43 39  2  0     0  0
 44 42  1  0     0  0
 10  8  2  0     0  0
 29 23  1  0     0  0
  9  7  1  0     0  0
 24 30  2  0     0  0
 44 41  2  0     0  0
 43 40  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.44369749923271

><pIC50 value against TTDS00247>
5.44369749923271

$$$$

  CDK    9/16/09,10:7

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.0530  -16.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518  -16.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7640  -17.2569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7620  -15.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796  -16.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4801  -16.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2705  -17.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7584  -16.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2696  -15.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5213  -14.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3287  -14.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5830  -14.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0309  -13.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2212  -13.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9706  -14.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5245  -17.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9716  -18.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2262  -19.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0333  -19.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5853  -18.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278  -18.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7582  -14.7809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2896  -20.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7392  -20.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.15490195998574

><pIC50 value against TTDS00247>
7.7

$$$$

          08180812482D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
   11.7733  -27.8811    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7721  -28.7088    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4850  -29.1216    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2044  -28.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2012  -27.8772    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4830  -27.4683    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4792  -26.6433    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1918  -26.2275    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9492  -26.5645    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2764  -25.4116    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0825  -25.2362    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4958  -25.9510    0.0000 N   0  0  3  0  0  0           0  0  0
   15.3197  -25.9496    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7312  -25.2339    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3129  -24.5184    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4904  -24.5234    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6616  -24.8615    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8305  -24.0539    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8777  -25.1189    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7213  -23.8016    0.0000 C   0  0  3  0  0  0           0  0  0
   15.7334  -26.6634    0.0000 N   0  0  0  0  0  0           0  0  0
   16.5584  -26.6620    0.0000 C   0  0  2  0  0  0           0  0  0
   13.9192  -29.1201    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9200  -29.9451    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0570  -29.1202    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0557  -29.9452    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9721  -27.3757    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7972  -27.3742    0.0000 O   0  0  0  0  0  0           0  0  0
   16.9697  -25.9467    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7947  -25.9453    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4351  -23.3921    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7175  -22.9831    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2040  -26.6599    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0282  -26.6588    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4403  -25.9431    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0221  -25.2269    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1992  -25.2315    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
 17 18  1  0     0  0
 17 19  2  0     0  0
  4  5  1  0     0  0
 15 20  1  0     0  0
  9 12  1  0     0  0
 13 21  1  0     0  0
 11 10  2  0     0  0
 21 22  1  0     0  0
 10  8  1  0     0  0
  4 23  1  0     0  0
  2  3  1  0     0  0
 23 24  1  0     0  0
  5  6  2  0     0  0
  2 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  6  1  1  0     0  0
 22 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
 22 29  1  1     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
 31 20  1  0     0  0
 32 20  1  0     0  0
  3  4  2  0     0  0
 30 33  2  0     0  0
 15 16  2  0     0  0
 33 34  1  0     0  0
 16 11  1  0     0  0
 34 35  2  0     0  0
  7  8  1  0     0  0
 35 36  1  0     0  0
 10 17  1  0     0  0
 36 37  2  0     0  0
 37 30  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.61978875828839

><pIC50 value against TTDS00247>
8.52287874528034

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDR00538>
7.30980391997149

><pIC50 value against TTDS00247>
9.08092190762393

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    5.2667   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8375   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -3.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2875   -4.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6917   -2.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417    0.7708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2667   -1.4500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.2625   -4.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9792   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 16  1  0     0  0
 22 28  1  0     0  0
 23 27  1  0     0  0
 24 26  2  0     0  0
 25 15  2  0     0  0
 26 16  1  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 18  1  0     0  0
 30 18  1  0     0  0
 31 18  1  0     0  0
 32 22  1  0     0  0
 33 22  1  0     0  0
 34 32  1  0     0  0
 35 33  1  0     0  0
 10  9  1  0     0  0
 25 24  1  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.20760831050175

><pIC50 value against TTDS00247>
7.13667713987954

$$$$

          11280715182D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    5.8542   -1.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -0.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4083    2.6958    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8542    1.6333    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4292    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2875    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -1.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    2.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    1.6500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.0000   -0.8417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5667    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 13  1  0     0  0
 11 19  1  0     0  0
 12 25  1  0     0  0
 13  6  2  0     0  0
 14  4  2  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17  9  1  0     0  0
 18  1  1  0     0  0
 19 22  1  0     0  0
 20 21  1  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25 31  1  0     0  0
 26 11  1  0     0  0
 27 29  2  0     0  0
 28 15  2  0     0  0
 29 16  1  0     0  0
 30 17  1  0     0  0
 31 32  1  0     0  0
 32 30  1  0     0  0
  6  7  1  0     0  0
 10  9  2  0     0  0
 28 27  1  0     0  0
 20 11  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.67778070526608

><pIC50 value against TTDS00247>
7.15490195998574

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    0.1444  -18.9625    0.0000 N   0  0
    0.1432  -19.7898    0.0000 C   0  0
    0.8581  -20.2027    0.0000 N   0  0
    0.8563  -18.5497    0.0000 C   0  0
    1.5716  -18.9588    0.0000 C   0  0
    1.5719  -19.7899    0.0000 C   0  0
    2.3624  -20.0457    0.0000 N   0  0
    2.8507  -19.3740    0.0000 N   0  0
    2.3619  -18.7018    0.0000 C   0  0
    2.7721  -17.9887    0.0000 C   0  0
    3.5982  -17.9884    0.0000 C   0  0
    4.0092  -17.2740    0.0000 C   0  0
    3.5953  -16.5593    0.0000 C   0  0
    2.7660  -16.5636    0.0000 C   0  0
    2.3587  -17.2786    0.0000 C   0  0
    0.8538  -17.7247    0.0000 N   0  0
    4.0054  -15.8435    0.0000 Cl  0  0
    4.8342  -17.2728    0.0000 O   0  0
    2.6193  -20.8299    0.0000 C   0  0  1  0  0  0
    2.1347  -21.4976    0.0000 C   0  0
    2.6200  -22.1648    0.0000 C   0  0
    3.4045  -21.9094    0.0000 O   0  0
    3.4040  -21.0845    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  6
M  END

><pIC50 value against TTDR00538>
5.80134291304558

><pIC50 value against TTDS00247>
8.69897000433602

$$$$

          11280715282D 1   1.00000     0.00000     0

 46 51  0     0  0            999 V2000
    5.9417   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -8.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4000   -7.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -8.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -6.8000    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1167   -7.5125    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4875   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -5.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1417   -4.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9917   -3.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -3.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6667   -4.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6875   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -5.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2375   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2000   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -7.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  3  1  0     0  0
 13 14  1  0     0  0
 14  1  1  0     0  0
 15 18  1  0     0  0
 16 17  1  0     0  0
 17 12  1  0     0  0
 18 11  1  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
 21 15  2  0     0  0
 22 16  2  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29  8  1  0     0  0
 30  7  1  0     0  0
 31 10  1  0     0  0
 32  9  1  0     0  0
 33 28  2  0     0  0
 34 28  1  0     0  0
 35 27  2  0     0  0
 36 27  1  0     0  0
 37 30  2  0     0  0
 38 29  2  0     0  0
 39 32  2  0     0  0
 40 31  2  0     0  0
 41 34  2  0     0  0
 42 35  1  0     0  0
 43 36  2  0     0  0
 44 33  1  0     0  0
 45 41  1  0     0  0
 46 43  1  0     0  0
  9  7  2  0     0  0
 39 37  1  0     0  0
 10  8  2  0     0  0
 40 38  1  0     0  0
 46 42  2  0     0  0
 45 44  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.48148606012211

><pIC50 value against TTDS00247>
6.22184874961636

$$$$

          11280715012D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    1.9875   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1583   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -1.6250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1583   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6750   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5833   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9667    0.0250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4125   -2.4375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.0083   -6.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1167   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208   -7.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  2  2  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12 13  1  0     0  0
 13  8  2  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
 21 29  1  0     0  0
 22 23  1  0     0  0
 23 15  2  0     0  0
 24 14  1  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 28  1  0     0  0
 34 25  1  0     0  0
  9  8  1  0     0  0
 24 22  2  0     0  0
 10 12  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.89962945488244

><pIC50 value against TTDS00247>
7.63827216398241

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    3.5157  -15.5730    0.0000 N   0  0
    3.5146  -16.4005    0.0000 C   0  0
    4.2295  -16.8134    0.0000 N   0  0
    4.2277  -15.1602    0.0000 C   0  0
    4.9432  -15.5694    0.0000 C   0  0
    4.9434  -16.4005    0.0000 C   0  0
    5.7340  -16.6572    0.0000 N   0  0
    6.2224  -15.9846    0.0000 N   0  0
    5.7336  -15.3124    0.0000 C   0  0
    6.1467  -17.3709    0.0000 C   0  0
    5.7341  -18.0855    0.0000 C   0  0
    6.9718  -17.3708    0.0000 C   0  0
    4.2252  -14.3351    0.0000 N   0  0
    5.9839  -14.5285    0.0000 C   0  0
    6.7685  -14.2732    0.0000 N   0  0
    5.4987  -13.8611    0.0000 C   0  0
    5.9833  -13.1934    0.0000 C   0  0
    6.7652  -13.4504    0.0000 C   0  0
    7.3766  -12.9023    0.0000 C   0  0
    7.2074  -12.0971    0.0000 C   0  0
    6.4213  -11.8430    0.0000 C   0  0
    5.8132  -12.3928    0.0000 C   0  0
    6.2484  -11.0362    0.0000 O   0  0
 10 11  1  0
 10 12  1  0
  2  3  1  0
  4 13  1  0
 14 15  1  0
  3  6  2  0
  1  2  2  0
  5  4  2  0
 15 18  1  0
 17 16  1  0
 16 14  2  0
  9 14  1  0
  6  7  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  7 10  1  0
 21 22  2  0
 22 17  1  0
  5  6  1  0
 21 23  1  0
M  END

><pIC50 value against TTDR00538>
5.35654732351381

><pIC50 value against TTDS00247>
5.85387196432176

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   -5.8639  -24.1958    0.0000 N   0  0
   -5.8651  -25.0232    0.0000 C   0  0
   -5.1503  -25.4360    0.0000 N   0  0
   -5.1521  -23.7830    0.0000 C   0  0
   -4.4367  -24.1922    0.0000 C   0  0
   -4.4364  -25.0232    0.0000 C   0  0
   -3.6459  -25.2790    0.0000 N   0  0
   -3.1576  -24.6073    0.0000 N   0  0
   -3.6464  -23.9352    0.0000 C   0  0
   -3.2363  -23.2220    0.0000 C   0  0
   -2.4101  -23.2217    0.0000 C   0  0
   -1.9991  -22.5073    0.0000 C   0  0
   -2.4131  -21.7927    0.0000 C   0  0
   -3.2423  -21.7969    0.0000 C   0  0
   -3.6496  -22.5119    0.0000 C   0  0
   -5.1545  -22.9580    0.0000 N   0  0
   -3.2454  -26.0003    0.0000 C   0  0
   -2.4205  -26.0141    0.0000 C   0  0
   -1.1741  -22.5061    0.0000 O   0  0
   -2.0029  -21.0768    0.0000 O   0  0
   -1.1779  -21.0741    0.0000 C   0  0
   -3.6698  -26.7078    0.0000 C   0  0
   -0.7606  -23.2200    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 12 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 17 22  1  0
 10 11  2  0
 19 23  1  0
M  END

><pIC50 value against TTDR00538>
5.51999305704285

><pIC50 value against TTDS00247>
6.27572413039921

$$$$

  SciTegic01161211233D

 25 29  0  0  0  0            999 V2000
   10.1326   -6.3765    0.0000 N   0  0
   10.8442   -5.9641    0.0000 C   0  0
   11.5580   -6.3747    0.0000 C   0  0
   12.2732   -5.9630    0.0000 C   0  0
   12.2723   -5.1356    0.0000 C   0  0
   11.5503   -4.7215    0.0000 C   0  0
   10.8380   -5.1397    0.0000 C   0  0
   12.9900   -6.3735    0.0000 C   0  0
   13.0742   -7.1937    0.0000 N   0  0
   13.7424   -6.0365    0.0000 S   0  0
   14.2975   -6.6469    0.0000 C   0  0
   13.8835   -7.3626    0.0000 C   0  0
   14.2988   -8.0753    0.0000 C   0  0
   15.1238   -8.0736    0.0000 C   0  0
   15.5318   -7.3533    0.0000 C   0  0
   15.1183   -6.6434    0.0000 C   0  0
    9.4156   -5.9664    0.0000 C   0  0
    9.4203   -5.1363    0.0000 N   0  0
    7.9892   -5.1351    0.0000 N   0  0
    8.7074   -4.7222    0.0000 C   0  0
    8.7015   -6.3764    0.0000 C   0  0
    7.9940   -5.9615    0.0000 C   0  0
    7.3807   -6.5061    0.0000 N   0  0
    7.7092   -7.2576    0.0000 C   0  0
    8.5254   -7.1774    0.0000 N   0  0
 11 12  2  0
  1  2  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
  7  2  1  0
 14 15  1  0
  3  4  1  0
 15 16  2  0
 16 11  1  0
  4  8  1  0
  1 17  1  0
 17 18  2  0
  8  9  2  0
 19 22  1  0
  4  5  2  0
 17 21  1  0
 18 20  1  0
 20 19  2  0
 21 22  2  0
  9 12  1  0
 11 10  1  0
 10  8  1  0
  2  3  2  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
M  END

><pIC50 value against TTDR00538>
5.76955107862173

><pIC50 value against TTDS00247>
5.95860731484178

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   12.1319   -6.7416    0.0000 N   0  0
   12.1307   -7.5690    0.0000 C   0  0
   12.8456   -7.9819    0.0000 N   0  0
   12.8438   -6.3289    0.0000 C   0  0
   13.5591   -6.7380    0.0000 C   0  0
   13.5594   -7.5690    0.0000 C   0  0
   14.3518   -7.8234    0.0000 N   0  0
   14.8382   -7.1531    0.0000 N   0  0
   14.3494   -6.4810    0.0000 C   0  0
   14.7596   -5.7678    0.0000 C   0  0
   15.5857   -5.7676    0.0000 C   0  0
   14.7535   -4.3428    0.0000 C   0  0
   14.3462   -5.0578    0.0000 C   0  0
   12.8413   -5.5039    0.0000 N   0  0
   14.7733   -8.5327    0.0000 C   0  0
   14.3697   -9.2522    0.0000 C   0  0
   15.5982   -8.5223    0.0000 C   0  0
   15.5830   -4.3395    0.0000 C   0  0
   15.9933   -5.0542    0.0000 C   0  0
   16.7999   -4.8848    0.0000 N   0  0
   16.8880   -4.0653    0.0000 C   0  0
   16.1369   -3.7274    0.0000 N   0  0
   17.6038   -3.6551    0.0000 O   0  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 10 11  2  0
 21 23  2  0
M  END

><pIC50 value against TTDR00538>
6.02826040911222

><pIC50 value against TTDS00247>
5.45593195564972

$$$$

  CDK    9/16/09,10:7

 22 25  0  0  0  0  0  0  0  0999 V2000
   -5.2803    0.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694   -0.7584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539    0.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -0.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    0.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    3.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -1.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074   -2.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -2.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -2.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752    1.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.30102999566398

><pIC50 value against TTDS00247>
7

$$$$

  Mrv0541 04051115152D          

 20 22  0  0  0  0            999 V2000
   24.1197    9.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5677    9.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7607    9.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8227    8.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3377    7.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6073    8.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3217    8.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0362    8.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0362    7.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3217    6.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3217    6.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6073    7.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8227    7.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5677    6.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1197    5.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7607    6.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5058    5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0578    4.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8648    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4168    4.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
 13  5  2  0  0  0  0
  6  7  1  0  0  0  0
 12  6  2  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END

><pIC50 value against TTDR00538>
6.02045162529591

><pIC50 value against TTDS00247>
7.82390874094432

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   -5.8348   -5.9291    0.0000 N   0  0
   -5.8359   -6.7565    0.0000 C   0  0
   -5.1211   -7.1694    0.0000 N   0  0
   -5.1229   -5.5164    0.0000 C   0  0
   -4.4075   -5.9255    0.0000 C   0  0
   -4.4073   -6.7565    0.0000 C   0  0
   -3.6148   -7.0109    0.0000 N   0  0
   -3.1285   -6.3406    0.0000 N   0  0
   -3.6172   -5.6685    0.0000 C   0  0
   -3.2071   -4.9553    0.0000 C   0  0
   -2.3810   -4.9551    0.0000 C   0  0
   -3.2132   -3.5303    0.0000 C   0  0
   -3.6205   -4.2453    0.0000 C   0  0
   -5.1254   -4.6914    0.0000 N   0  0
   -2.3852   -3.5255    0.0000 C   0  0
   -1.9734   -4.2417    0.0000 C   0  0
   -1.1491   -4.2421    0.0000 C   0  0
   -0.7358   -3.5271    0.0000 C   0  0
   -1.1526   -2.8103    0.0000 C   0  0
   -1.9755   -2.8134    0.0000 N   0  0
   -3.1934   -7.7202    0.0000 C   0  0
   -3.5969   -8.4397    0.0000 C   0  0
   -2.3685   -7.7098    0.0000 C   0  0
   -0.7426   -2.0944    0.0000 O   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
 20 15  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 19 24  2  0
M  END

><pIC50 value against TTDR00538>
5.17392519729917

><pIC50 value against TTDS00247>
5.14266750356873

$$$$

  Mrv0541 04051115152D          

 24 28  0  0  0  0            999 V2000
    2.0359    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    2.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    3.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.9311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    0.7595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059    0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128    0.0451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -1.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -1.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   -0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -1.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.7109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 15  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 24 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 18 22  2  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  2  0  0  0  0
M  END

><pIC50 value against TTDR00538>
6.58502665202918

><pIC50 value against TTDS00247>
7.85387196432176

$$$$

  SciTegic01161211233D

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

><pIC50 value against TTDR00538>
5.29242982390206

><pIC50 value against TTDS00247>
5.67778070526608

$$$$

  CDK    9/16/09,10:7

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0396  -26.5198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383  -27.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499  -27.7578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479  -26.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645  -26.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651  -27.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546  -27.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420  -26.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537  -26.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051  -25.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117  -25.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656  -24.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141  -23.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053  -24.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550  -24.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439  -25.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097  -28.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270  -29.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123  -29.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974  -29.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972  -28.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669  -23.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719  -22.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.24412514432751

><pIC50 value against TTDS00247>
7.1

$$$$

  SciTegic12131016252D

 26 29  0  0  0  0            999 V2000
    0.8694   -6.0375    0.0000 N   0  0
    0.8682   -6.8648    0.0000 C   0  0
    1.5831   -7.2777    0.0000 N   0  0
    1.5812   -5.6247    0.0000 C   0  0
    2.2966   -6.0338    0.0000 C   0  0
    2.2969   -6.8649    0.0000 C   0  0
    3.0874   -7.1207    0.0000 N   0  0
    3.5757   -6.4490    0.0000 N   0  0
    3.0869   -5.7768    0.0000 C   0  0
    3.4971   -5.0637    0.0000 C   0  0
    4.3232   -5.0634    0.0000 C   0  0
    4.7342   -4.3490    0.0000 C   0  0
    4.3203   -3.6343    0.0000 C   0  0
    3.4910   -3.6386    0.0000 C   0  0
    3.0837   -4.3536    0.0000 C   0  0
    1.5788   -4.7997    0.0000 N   0  0
    5.5592   -4.3478    0.0000 O   0  0
    4.7304   -2.9185    0.0000 O   0  0
    5.5554   -2.9158    0.0000 C   0  0
    5.9728   -5.0616    0.0000 C   0  0
    5.9656   -2.2000    0.0000 C   0  0
    3.3443   -7.9049    0.0000 C   0  0
    2.8597   -8.5726    0.0000 C   0  0
    3.3450   -9.2398    0.0000 C   0  0
    4.1295   -8.9845    0.0000 C   0  0
    4.1290   -8.1595    0.0000 C   0  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
 19 21  1  0
 22 23  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
  7 22  1  0
M  END

><pIC50 value against TTDR00538>
5.85387196432176

><pIC50 value against TTDS00247>
6.84771165561694

$$$$

  SciTegic01161211253D

 28 31  0  0  0  0            999 V2000
    8.0678  -24.8248    0.0000 C   0  0
    8.8928  -24.8248    0.0000 C   0  0
    7.6532  -25.5413    0.0000 O   0  0
    7.6532  -24.1125    0.0000 O   0  0
    9.3033  -24.1125    0.0000 O   0  0
   10.1284  -24.1125    0.0000 C   0  0
   10.5430  -23.3960    0.0000 C   0  0
   11.3680  -23.3960    0.0000 C   0  0
   11.7826  -24.1125    0.0000 C   0  0
   11.3680  -24.8248    0.0000 C   0  0
   10.5430  -24.8248    0.0000 C   0  0
   10.1284  -22.6795    0.0000 O   0  0
    9.3033  -22.6795    0.0000 C   0  0
   12.6077  -24.1125    0.0000 C   0  0
   13.0223  -24.8248    0.0000 N   0  0
   13.8474  -24.8248    0.0000 C   0  0
   14.2578  -24.1125    0.0000 C   0  0
   13.8474  -23.3960    0.0000 C   0  0
   13.0223  -23.3960    0.0000 N   0  0
   15.0640  -24.2798    0.0000 C   0  0
   15.1484  -25.1022    0.0000 C   0  0
   14.3936  -25.4424    0.0000 S   0  0
   15.7303  -23.8017    0.0000 C   0  0
   16.4852  -24.1335    0.0000 C   0  0
   16.5696  -24.9517    0.0000 C   0  0
   15.9033  -25.4424    0.0000 C   0  0
   14.2578  -22.6795    0.0000 O   0  0
   17.1486  -23.6500    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
  5  6  1  0
 12 13  1  0
  7 12  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 21 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 20 23  2  0
 16 22  1  0
 17 20  1  0
 18 27  2  0
  9 14  1  0
  2  5  1  0
 24 28  1  0
M  END

><pIC50 value against TTDR00538>
5.61978875828839

><pIC50 value against TTDS00247>
5.72124639904717

$$$$

          11280715022D 1   1.00000     0.00000     0

 46 51  0     0  0            999 V2000
    6.7792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -3.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4667   -3.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8875   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -2.5292    0.0000 N   0  3  0  0  0  0           0  0  0
    2.3292   -2.1375    0.0000 N   0  3  0  0  0  0           0  0  0
    5.4167   -2.7250    0.0000 S   0  0  0  0  0  0           0  0  0
    5.8375   -3.1417    0.0000 S   0  0  0  0  0  0           0  0  0
    7.8625   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8917   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -2.8250    0.0000 O   0  5  0  0  0  0           0  0  0
    2.3292   -1.5375    0.0000 O   0  5  0  0  0  0           0  0  0
    5.9917   -2.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3500   -1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042   -2.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8917   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3792   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12  8  2  0     0  0
 13 20  1  0     0  0
 14 19  1  0     0  0
 15 16  1  0     0  0
 16  4  1  0     0  0
 17  8  1  0     0  0
 18  7  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21  9  1  0     0  0
 22 10  1  0     0  0
 23 11  2  0     0  0
 24 12  1  0     0  0
 25 13  1  0     0  0
 26 14  1  0     0  0
 27 10  2  0     0  0
 28  9  2  0     0  0
 29 14  2  0     0  0
 30 13  2  0     0  0
 31 20  1  0     0  0
 32 23  1  0     0  0
 33  5  1  0     0  0
 34  6  1  0     0  0
 35 21  1  0     0  0
 36 22  1  0     0  0
 37 35  1  0     0  0
 38 36  2  0     0  0
 39 36  1  0     0  0
 40 35  2  0     0  0
 41 38  1  0     0  0
 42 39  2  0     0  0
 43 40  1  0     0  0
 44 37  2  0     0  0
 45 43  2  0     0  0
 46 42  1  0     0  0
 12  5  1  0     0  0
 31 24  2  0     0  0
 46 41  2  0     0  0
 11  7  1  0     0  0
 32 19  2  0     0  0
 45 44  1  0     0  0
M  CHG  4  13   1  14   1  25  -1  26  -1
M  END

><pIC50 value against TTDR00538>
5.30102999566398

><pIC50 value against TTDS00247>
5.14266750356873

$$$$

          11280715362D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.2625   -9.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292  -10.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -8.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167  -10.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7792  -10.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9875   -8.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -9.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -9.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917  -10.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042  -10.1042    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0875   -9.3917    0.0000 S   0  0  0  0  0  0           0  0  0
    3.0167   -7.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8250   -7.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0917   -8.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4667   -7.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0375  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667  -11.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042  -10.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667  -10.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -9.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -9.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -9.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -10.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11 12  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15 14  2  0     0  0
 16 13  2  0     0  0
 17 14  1  0     0  0
 18 13  1  0     0  0
 19  6  1  0     0  0
 20  5  1  0     0  0
 21  7  2  0     0  0
 22  8  1  0     0  0
 23 10  1  0     0  0
 24  9  2  0     0  0
 25 22  2  0     0  0
 26 21  1  0     0  0
 27 24  1  0     0  0
 28 23  2  0     0  0
  7  9  1  0     0  0
 26 27  2  0     0  0
  8 10  2  0     0  0
 28 25  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.32790214206428

><pIC50 value against TTDS00247>
6.09691001300806

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -6.0819  -15.4458    0.0000 N   0  0
   -6.0807  -16.2732    0.0000 C   0  0
   -5.3628  -16.6860    0.0000 N   0  0
   -5.3646  -15.0330    0.0000 C   0  0
   -4.6492  -15.4422    0.0000 C   0  0
   -4.6489  -16.2732    0.0000 C   0  0
   -3.8565  -16.5276    0.0000 N   0  0
   -3.3701  -15.8573    0.0000 N   0  0
   -3.8589  -15.1852    0.0000 C   0  0
   -3.4488  -14.4720    0.0000 C   0  0
   -2.6226  -14.4717    0.0000 C   0  0
   -3.4548  -13.0469    0.0000 C   0  0
   -3.8621  -13.7619    0.0000 C   0  0
   -5.3670  -14.2080    0.0000 N   0  0
   -3.4351  -17.2368    0.0000 C   0  0
   -3.8386  -17.9564    0.0000 C   0  0
   -2.6101  -17.2265    0.0000 C   0  0
   -2.6254  -13.0436    0.0000 C   0  0
   -2.2150  -13.7583    0.0000 C   0  0
   -1.4085  -13.5889    0.0000 N   0  0
   -1.3203  -12.7695    0.0000 N   0  0
   -2.0724  -12.4326    0.0000 C   0  0
   -3.8708  -12.3345    0.0000 F   0  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 10 11  2  0
 12 23  1  0
M  END

><pIC50 value against TTDR00538>
5.92081875395237

><pIC50 value against TTDS00247>
6.98716277529483

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   -5.4931    0.8125    0.0000 N   0  0
   -5.4943   -0.0148    0.0000 C   0  0
   -4.7794   -0.4277    0.0000 N   0  0
   -4.7812    1.2253    0.0000 C   0  0
   -4.0659    0.8162    0.0000 C   0  0
   -4.0656   -0.0149    0.0000 C   0  0
   -3.2751   -0.2715    0.0000 N   0  0
   -2.7868    0.4010    0.0000 N   0  0
   -3.2756    1.0732    0.0000 C   0  0
   -2.8654    1.7863    0.0000 C   0  0
   -2.0393    1.7866    0.0000 C   0  0
   -1.6283    2.5010    0.0000 C   0  0
   -2.0422    3.2157    0.0000 C   0  0
   -2.8715    3.2114    0.0000 C   0  0
   -3.2788    2.4964    0.0000 C   0  0
   -4.7837    2.0503    0.0000 N   0  0
   -0.8033    2.5022    0.0000 O   0  0
   -3.2879    3.9236    0.0000 F   0  0
   -3.0200   -1.0560    0.0000 C   0  0
   -3.5719   -1.6693    0.0000 C   0  0
   -2.2130   -1.2273    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 14 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDR00538>
6.23957751657679

><pIC50 value against TTDS00247>
7.48148606012211

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
    0.6861  -25.4875    0.0000 N   0  0
    0.6849  -26.3148    0.0000 C   0  0
    1.3997  -26.7277    0.0000 N   0  0
    1.3979  -25.0747    0.0000 C   0  0
    2.1133  -25.4838    0.0000 C   0  0
    2.1136  -26.3149    0.0000 C   0  0
    2.9041  -26.5707    0.0000 N   0  0
    3.3924  -25.8990    0.0000 N   0  0
    2.9036  -25.2268    0.0000 C   0  0
    3.3137  -24.5137    0.0000 C   0  0
    4.1399  -24.5134    0.0000 C   0  0
    4.5509  -23.7990    0.0000 C   0  0
    4.1369  -23.0843    0.0000 C   0  0
    3.3077  -23.0886    0.0000 C   0  0
    2.9004  -23.8036    0.0000 C   0  0
    1.3955  -24.2497    0.0000 N   0  0
    4.5471  -22.3685    0.0000 Cl  0  0
    5.3759  -23.7978    0.0000 O   0  0
    3.3046  -27.2920    0.0000 C   0  0
    4.1295  -27.3057    0.0000 C   0  0
    4.5276  -28.0274    0.0000 C   0  0
    5.3488  -28.0431    0.0000 C   0  0
    5.7771  -27.3375    0.0000 C   0  0
    5.3778  -26.6145    0.0000 N   0  0
    4.5504  -26.5970    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  0
  9  5  1  0
 19 20  1  0
 20 21  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END

><pIC50 value against TTDR00538>
5.5654310959658

><pIC50 value against TTDS00247>
6.87942606879415

$$$$

  SciTegic01161211243D

 28 32  0  0  0  0            999 V2000
   14.1308   -6.0495    0.0000 C   0  0
   14.1297   -6.8785    0.0000 C   0  0
   14.8459   -7.2922    0.0000 C   0  0
   15.5637   -6.8781    0.0000 C   0  0
   15.5609   -6.0458    0.0000 C   0  0
   14.8441   -5.6359    0.0000 C   0  0
   16.2753   -5.6298    0.0000 C   0  0
   17.0355   -5.9626    0.0000 N   0  0
   16.3624   -4.8068    0.0000 S   0  0
   17.1702   -4.6317    0.0000 C   0  0
   17.5839   -5.3448    0.0000 C   0  0
   18.4037   -5.3432    0.0000 C   0  0
   18.8161   -4.6301    0.0000 C   0  0
   18.4025   -3.9170    0.0000 C   0  0
   17.5764   -3.9170    0.0000 C   0  0
   13.4135   -7.2913    0.0000 N   0  0
   12.6978   -6.8774    0.0000 C   0  0
   12.6989   -6.0508    0.0000 N   0  0
   11.9842   -5.6370    0.0000 C   0  0
   11.2670   -6.0498    0.0000 N   0  0
   14.8416   -4.8093    0.0000 Cl  0  0
   11.9873   -7.2884    0.0000 C   0  0
   11.2696   -6.8816    0.0000 C   0  0
   10.5606   -7.2996    0.0000 C   0  0
   10.5680   -8.1244    0.0000 C   0  0
   11.2904   -8.5293    0.0000 C   0  0
   11.9965   -8.1088    0.0000 C   0  0
    9.8567   -8.5455    0.0000 Cl  0  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 23  1  0
 22 17  1  0
  9  7  1  0
  6 21  1  0
 10 11  2  0
  4  5  1  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
  1  2  2  0
 26 27  1  0
 27 22  2  0
  5  7  1  0
 25 28  1  0
M  END

><pIC50 value against TTDR00538>
6.09691001300806

><pIC50 value against TTDS00247>
6.30102999566398

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   12.6986  -18.9166    0.0000 N   0  0
   12.6974  -19.7440    0.0000 C   0  0
   13.4122  -20.1569    0.0000 N   0  0
   13.4104  -18.5039    0.0000 C   0  0
   14.1258  -18.9130    0.0000 C   0  0
   14.1261  -19.7440    0.0000 C   0  0
   14.9166  -19.9999    0.0000 N   0  0
   15.4049  -19.3281    0.0000 N   0  0
   14.9161  -18.6560    0.0000 C   0  0
   15.3262  -17.9428    0.0000 C   0  0
   16.1524  -17.9426    0.0000 C   0  0
   16.5634  -17.2281    0.0000 C   0  0
   16.1494  -16.5135    0.0000 C   0  0
   15.3202  -16.5178    0.0000 C   0  0
   14.9129  -17.2328    0.0000 C   0  0
   13.4080  -17.6789    0.0000 N   0  0
   16.5596  -15.7977    0.0000 Cl  0  0
   17.3884  -17.2269    0.0000 O   0  0
   15.3171  -20.7211    0.0000 C   0  0
   16.1420  -20.7349    0.0000 C   0  0
   16.6169  -21.4090    0.0000 N   0  0
   17.4056  -21.1672    0.0000 C   0  0
   17.4194  -20.3423    0.0000 C   0  0
   16.6391  -20.0744    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  0
  9  5  1  0
 19 20  1  0
 20 21  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END

><pIC50 value against TTDR00538>
5.02779716162094

><pIC50 value against TTDS00247>
7.01772876696043

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
   13.7152    0.3542    0.0000 N   0  0
   13.7141   -0.4732    0.0000 C   0  0
   14.4289   -0.8860    0.0000 N   0  0
   14.4271    0.7670    0.0000 C   0  0
   15.1425    0.3578    0.0000 C   0  0
   15.1427   -0.4732    0.0000 C   0  0
   15.9352   -0.7276    0.0000 N   0  0
   16.4215   -0.0573    0.0000 N   0  0
   15.9328    0.6148    0.0000 C   0  0
   16.3429    1.3280    0.0000 C   0  0
   17.1690    1.3283    0.0000 C   0  0
   16.3368    2.7531    0.0000 C   0  0
   15.9295    2.0381    0.0000 C   0  0
   14.4246    1.5920    0.0000 N   0  0
   17.1663    2.7564    0.0000 C   0  0
   17.5766    2.0417    0.0000 C   0  0
   18.3832    2.2111    0.0000 C   0  0
   18.4713    3.0305    0.0000 N   0  0
   17.7192    3.3674    0.0000 N   0  0
   16.1947   -1.5137    0.0000 C   0  0
   15.7113   -2.1822    0.0000 C   0  0
   16.1976   -2.8486    0.0000 C   0  0
   16.9817   -2.5920    0.0000 C   0  0
   16.9799   -1.7670    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDR00538>
6.24336389175415

><pIC50 value against TTDS00247>
7.30980391997149

$$$$

  SciTegic01161211233D

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

><pIC50 value against TTDR00538>
5.27572413039921

><pIC50 value against TTDS00247>
6.20065945054642

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    7.8707    0.5463    0.0000 N   0  0
    7.8696   -0.2817    0.0000 C   0  0
    8.5849   -0.6949    0.0000 N   0  0
    8.5831    0.9593    0.0000 C   0  0
    9.2990    0.5499    0.0000 C   0  0
    9.2992   -0.2817    0.0000 C   0  0
   10.0923   -0.5363    0.0000 N   0  0
   10.5789    0.1345    0.0000 N   0  0
   10.0899    0.8071    0.0000 C   0  0
   10.5003    1.5208    0.0000 C   0  0
   11.3270    1.5210    0.0000 C   0  0
   10.4942    2.9468    0.0000 C   0  0
   10.0866    2.2313    0.0000 C   0  0
    8.5806    1.7849    0.0000 N   0  0
   10.5140   -1.2461    0.0000 C   0  0
   10.1102   -1.9661    0.0000 C   0  0
   11.3395   -1.2357    0.0000 C   0  0
   11.3243    2.9501    0.0000 C   0  0
   11.7348    2.2349    0.0000 C   0  0
   12.5420    2.4044    0.0000 C   0  0
   12.6302    3.2245    0.0000 N   0  0
   11.8775    3.5616    0.0000 N   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDR00538>
5.95860731484178

><pIC50 value against TTDS00247>
7.13667713987954

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   -6.0402  -25.6416    0.0000 N   0  0
   -6.0391  -26.4690    0.0000 C   0  0
   -5.3211  -26.8819    0.0000 N   0  0
   -5.3229  -25.2289    0.0000 C   0  0
   -4.6075  -25.6380    0.0000 C   0  0
   -4.6073  -26.4690    0.0000 C   0  0
   -3.8160  -26.7239    0.0000 N   0  0
   -3.3285  -26.0531    0.0000 N   0  0
   -3.8172  -25.3810    0.0000 C   0  0
   -3.4071  -24.6678    0.0000 C   0  0
   -2.5810  -24.6676    0.0000 C   0  0
   -2.1700  -23.9531    0.0000 C   0  0
   -2.5839  -23.2385    0.0000 C   0  0
   -3.4132  -23.2428    0.0000 C   0  0
   -3.8205  -23.9578    0.0000 C   0  0
   -5.3254  -24.4039    0.0000 N   0  0
   -3.4046  -27.4390    0.0000 C   0  0
   -3.8182  -28.1529    0.0000 C   0  0
   -2.5796  -27.4403    0.0000 C   0  0
   -2.1737  -22.5227    0.0000 C   0  0
   -2.5886  -21.8096    0.0000 O   0  0
   -1.3450  -23.9519    0.0000 F   0  0
   -3.8296  -22.5306    0.0000 F   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  2  0
  5  6  1  0
 12 22  1  0
 10 11  2  0
 14 23  1  0
M  END

><pIC50 value against TTDR00538>
5

><pIC50 value against TTDS00247>
6.11690664142431

$$$$

          11280715262D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    3.6667    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -0.0792    0.0000 S   0  0  0  0  0  0           0  0  0
    1.6417   -0.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4917    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667    1.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417    1.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -0.1917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6125   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2667    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    1.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1417    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167    2.4958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4417    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10  6  1  0     0  0
 11  8  1  0     0  0
 12 11  1  0     0  0
 13 11  1  0     0  0
 14  5  2  0     0  0
 15 10  1  0     0  0
 16  8  2  0     0  0
 17 10  2  0     0  0
 18 15  1  0     0  0
 19 21  2  0     0  0
 20 15  2  0     0  0
 21 17  1  0     0  0
 22 17  1  0     0  0
  7  2  2  0     0  0
 20 19  1  0     0  0
 13 12  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5

><pIC50 value against TTDS00247>
8

$$$$

  CDK    9/16/09,10:7

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.7521    1.4758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4638    0.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1799    1.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1805    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    0.3918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4598    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9706    1.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2225    2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0307    2.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2852    3.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7325    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9221    3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6714    3.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2258   -0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6724   -1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9272   -1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7350   -1.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2875   -1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4579    2.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9914   -2.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921    3.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6442    3.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7987   -2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0552   -3.6947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8624   -3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1188   -4.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9262   -4.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5043   -4.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 23  1  0  0  0  0 
 12 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
 27 31  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.52287874528034

><pIC50 value against TTDS00247>
7.5

$$$$

  SciTegic12131016252D

 29 31  0  0  0  0            999 V2000
   10.7361   -0.8416    0.0000 N   0  0
   10.7349   -1.6690    0.0000 C   0  0
   11.4497   -2.0819    0.0000 N   0  0
   11.4479   -0.4289    0.0000 C   0  0
   12.1633   -0.8380    0.0000 C   0  0
   12.1636   -1.6690    0.0000 C   0  0
   12.9540   -1.9256    0.0000 N   0  0
   13.4424   -1.2531    0.0000 N   0  0
   12.9536   -0.5810    0.0000 C   0  0
   13.3637    0.1322    0.0000 C   0  0
   14.1899    0.1324    0.0000 C   0  0
   14.6009    0.8469    0.0000 C   0  0
   14.1869    1.5615    0.0000 C   0  0
   13.3577    1.5572    0.0000 C   0  0
   12.9504    0.8422    0.0000 C   0  0
   13.3666   -2.6392    0.0000 C   0  0
   12.9542   -3.3537    0.0000 C   0  0
   14.1916   -2.6392    0.0000 C   0  0
   11.4455    0.3961    0.0000 N   0  0
   14.5971    2.2773    0.0000 N   0  0
   15.4221    2.2800    0.0000 C   0  0
   15.8322    2.9959    0.0000 O   0  0
   15.8369    1.5669    0.0000 O   0  0
   16.6572    2.9986    0.0000 C   0  0
   17.0674    3.7144    0.0000 C   0  0
   17.0721    2.2855    0.0000 C   0  0
   17.4792    3.0000    0.0000 C   0  0
   15.4259    0.8481    0.0000 O   0  0
   15.8394    0.1342    0.0000 C   0  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  7 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  1  0
  8  9  2  0
  4 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  2  0
 22 24  1  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 24 26  1  0
 12 13  2  0
 24 27  1  0
  3  6  2  0
 12 28  1  0
 13 14  1  0
 28 29  1  0
M  END

><pIC50 value against TTDR00538>
6.76955107862173

><pIC50 value against TTDS00247>
9

$$$$

          11280715352D 1   1.00000     0.00000     0

 46 51  0     0  0            999 V2000
    4.9917  -10.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292  -10.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500  -11.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792  -10.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375  -12.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0000  -11.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2042  -10.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167  -11.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125  -11.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167  -11.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -9.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667  -10.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250  -11.5542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3042  -10.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    9.9625   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -6.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -8.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -8.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -9.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9625   -9.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7000   -6.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -6.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0542   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1250   -9.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -7.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -8.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542  -12.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875  -13.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -7.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -7.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917  -10.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167  -10.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292  -12.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917  -11.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3167   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292  -11.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792  -10.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792  -11.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2375  -11.9500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3 13  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 13 14  1  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 30  2  0     0  0
 20 31  1  0     0  0
 21 11  2  0     0  0
 22 12  2  0     0  0
 23 15  2  0     0  0
 24 16  2  0     0  0
 25 18  1  0     0  0
 26 17  2  0     0  0
 27 18  2  0     0  0
 28 17  1  0     0  0
 29 26  1  0     0  0
 30 27  1  0     0  0
 31 28  2  0     0  0
 32 25  2  0     0  0
 33  6  1  0     0  0
 34  5  1  0     0  0
 35 15  1  0     0  0
 36 16  1  0     0  0
 37  7  2  0     0  0
 38  8  1  0     0  0
 39 10  1  0     0  0
 40  9  2  0     0  0
 41 35  1  0     0  0
 42 36  1  0     0  0
 43 38  2  0     0  0
 44 37  1  0     0  0
 45 44  2  0     0  0
 46 39  2  0     0  0
  9  6  1  0     0  0
 29 20  2  0     0  0
 45 40  1  0     0  0
  8 10  2  0     0  0
 46 43  1  0     0  0
 32 19  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.21467016498923

><pIC50 value against TTDS00247>
5.14874165128093

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
    1.1861    1.6209    0.0000 N   0  0
    1.1849    0.7935    0.0000 C   0  0
    1.8997    0.3806    0.0000 N   0  0
    1.8979    2.0336    0.0000 C   0  0
    2.6133    1.6245    0.0000 C   0  0
    2.6136    0.7935    0.0000 C   0  0
    3.4060    0.5391    0.0000 N   0  0
    3.8924    1.2094    0.0000 N   0  0
    3.4036    1.8815    0.0000 C   0  0
    3.8137    2.5947    0.0000 C   0  0
    3.8077    4.0219    0.0000 C   0  0
    3.4004    3.3047    0.0000 C   0  0
    1.8955    2.8586    0.0000 N   0  0
    4.6371    4.0270    0.0000 C   0  0
    5.0475    3.3083    0.0000 C   0  0
    4.6420    2.5967    0.0000 C   0  0
    5.1934    1.9911    0.0000 C   0  0
    5.9399    2.3285    0.0000 C   0  0
    5.8495    3.1425    0.0000 N   0  0
    3.6619   -0.2444    0.0000 C   0  0
    3.1784   -0.9128    0.0000 C   0  0
    3.6647   -1.5793    0.0000 C   0  0
    4.4488   -1.3227    0.0000 C   0  0
    4.4470   -0.4977    0.0000 C   0  0
 11 12  2  0
 12 10  1  0
  9 10  1  0
  2  3  1  0
  4 13  1  0
 14 15  2  0
  3  6  2  0
 15 16  1  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
 10 16  2  0
  5  6  1  0
 14 11  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDR00538>
5.85387196432176

><pIC50 value against TTDS00247>
7.24412514432751

$$$$

          11280715012D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    2.9167   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2667    1.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9375    0.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3375   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1625   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4250   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -6.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0125   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  2  0     0  0
  4 19  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10 11  2  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13 18  2  0     0  0
 14 12  1  0     0  0
 15 16  2  0     0  0
 16  8  1  0     0  0
 17 14  2  0     0  0
 18  9  1  0     0  0
 19 21  1  0     0  0
 20 17  1  0     0  0
 21 20  1  0     0  0
 22 25  1  0     0  0
 23  9  2  0     0  0
 24 27  2  0     0  0
 25 12  2  0     0  0
 26 22  2  0     0  0
 27 23  1  0     0  0
  5 15  1  0     0  0
 26 17  1  0     0  0
 24 13  1  0     0  0
  3 10  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.14874165128093

><pIC50 value against TTDS00247>
5.30980391997149

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDR00538>
5.49485002168009

><pIC50 value against TTDS00247>
7.15490195998574

$$$$

          11280715392D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    9.8542   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -1.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8542    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9042   -1.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1417   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1417    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6875   -2.8750    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4375    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6875   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2667   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3542   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9042   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417    1.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9625    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9375   -4.6625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3500    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7875    2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6000    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8500   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0000    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12  6  1  0     0  0
 13  7  2  0     0  0
 14  6  1  0     0  0
 15 17  1  0     0  0
 16  9  2  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20  8  1  0     0  0
 21 16  1  0     0  0
 22 15  1  0     0  0
 23  9  1  0     0  0
 24 21  1  0     0  0
 25 23  2  0     0  0
 26 25  1  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
  4  5  2  0     0  0
 11  8  2  0     0  0
 10 18  1  0     0  0
 26 21  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.08092190762393

><pIC50 value against TTDS00247>
7.30102999566398

$$$$

  CDK    9/16/09,10:7

 21 24  0  0  0  0  0  0  0  0999 V2000
    5.1141    0.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1128   -0.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -1.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    0.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5402   -0.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299   -0.8489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175   -0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6416    2.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898    2.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2806    2.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188    1.4691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851   -1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428    3.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078   -2.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9437   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185   -2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 13 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.22184874961636

><pIC50 value against TTDS00247>
8

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
    0.2777  -24.3416    0.0000 N   0  0
    0.2766  -25.1690    0.0000 C   0  0
    0.9914  -25.5819    0.0000 N   0  0
    0.9896  -23.9289    0.0000 C   0  0
    1.7050  -24.3380    0.0000 C   0  0
    1.7052  -25.1690    0.0000 C   0  0
    2.4957  -25.4256    0.0000 N   0  0
    2.9840  -24.7531    0.0000 N   0  0
    2.4953  -24.0810    0.0000 C   0  0
    2.9054  -23.3678    0.0000 C   0  0
    3.7315  -23.3676    0.0000 C   0  0
    4.1425  -22.6531    0.0000 C   0  0
    3.7286  -21.9385    0.0000 C   0  0
    2.8993  -21.9428    0.0000 C   0  0
    2.4920  -22.6578    0.0000 C   0  0
    0.9871  -23.1039    0.0000 N   0  0
    4.1388  -21.2227    0.0000 F   0  0
    4.9675  -22.6519    0.0000 O   0  0
    2.7503  -26.2143    0.0000 C   0  0
    2.2656  -26.8819    0.0000 C   0  0
    2.7507  -27.5492    0.0000 C   0  0
    3.5353  -27.2940    0.0000 C   0  0
    3.5350  -26.4691    0.0000 C   0  0
    4.2029  -27.7787    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
 22 24  1  0
M  END

><pIC50 value against TTDR00538>
6.43651891460559

><pIC50 value against TTDS00247>
9

$$$$

          11280715272D 1   1.00000     0.00000     0

 58 63  0     1  0            999 V2000
    2.2042   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -6.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -8.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -8.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1000   -5.3292    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7625   -4.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2667   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625   -5.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9000   -6.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0250   -6.0500    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6625   -5.3042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9625   -7.3667    0.0000 Se  0  0  0  0  0  0           0  0  0
    1.3792   -8.0792    0.0000 Se  0  0  0  0  0  0           0  0  0
    2.7417   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -3.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292   -4.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9625   -4.6125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5958   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3417   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -5.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6250   -6.0125    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6542   -4.6750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8500   -5.3500    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.5125   -4.6375    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.3083   -3.9667    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.3083   -5.3042    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2208   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -7.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5500   -6.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -8.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5500   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
  2 21  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  9  1  0     0  0
  8 10  1  0     0  0
  9 18  1  0     0  0
 10 17  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15  5  1  0     0  0
 16  6  1  0     0  0
 20 17  1  6     0  0
 19 18  1  6     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21 22  1  0     0  0
 22  1  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27  9  2  0     0  0
 28 10  2  0     0  0
 29 24  2  0     0  0
 30 23  2  0     0  0
 31  7  1  0     0  0
 32  7  1  0     0  0
 33  7  1  0     0  0
 34  8  1  0     0  0
 35  8  1  0     0  0
 36  8  1  0     0  0
 37 25  1  0     0  0
 38 26  1  0     0  0
 39 37  1  0     0  0
 40 38  1  0     0  0
 41 12  1  0     0  0
 42 11  1  0     0  0
 43 16  1  0     0  0
 44 15  1  0     0  0
 45 39  2  0     0  0
 46 39  1  0     0  0
 47 40  2  0     0  0
 48 40  1  0     0  0
 49 42  2  0     0  0
 50 41  2  0     0  0
 51 44  2  0     0  0
 52 43  2  0     0  0
 53 46  2  0     0  0
 54 47  1  0     0  0
 55 48  2  0     0  0
 56 45  1  0     0  0
 57 53  1  0     0  0
 58 55  1  0     0  0
 15 11  2  0     0  0
 51 49  1  0     0  0
 16 12  2  0     0  0
 52 50  1  0     0  0
 58 54  2  0     0  0
 57 56  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.15490195998574

><pIC50 value against TTDS00247>
5.20760831050175

$$$$

          11280715282D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.9792   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -7.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -7.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -8.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4375   -8.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2042   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -7.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -7.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -7.5417    0.0000 Se  0  0  0  0  0  0           0  0  0
    4.1542   -8.2542    0.0000 Se  0  0  0  0  0  0           0  0  0
    2.6750   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -5.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5000   -6.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8875   -6.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1167   -5.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -9.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -9.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -7.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -8.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -7.9625    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11 12  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 14  1  0     0  0
 18 13  1  0     0  0
 19  6  1  0     0  0
 20  5  1  0     0  0
 21  8  1  0     0  0
 22  7  1  0     0  0
 23 10  1  0     0  0
 24  9  1  0     0  0
 25 18  1  0     0  0
 26 17  1  0     0  0
 27 22  2  0     0  0
 28 21  2  0     0  0
 29 24  2  0     0  0
 30 23  2  0     0  0
  9  7  2  0     0  0
 29 27  1  0     0  0
 10  8  2  0     0  0
 30 28  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.50863830616573

><pIC50 value against TTDS00247>
6.39794000867204

$$$$

  CDK    9/16/09,10:7

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.3859    1.3014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846    0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974    0.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    1.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8134    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6048    0.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930    0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6039    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8557    2.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6638    2.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3657    3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5554    3.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3048    2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916    2.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8603   -0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3067   -1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5591   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3654   -2.1383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9190   -1.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6664   -0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    3.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6178   -2.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4240   -3.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6764   -3.8827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2769    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4826   -4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7350   -4.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5412   -5.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1226   -4.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7936   -5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 23 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 26 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
 26 31  1  0  0  0  0 
 15 10  1  0  0  0  0 
 30 32  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.03151705144606

><pIC50 value against TTDS00247>
7.32790214206428

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   -5.3056   -6.4958    0.0000 N   0  0
   -5.3068   -7.3232    0.0000 C   0  0
   -4.5919   -7.7360    0.0000 N   0  0
   -4.5937   -6.0830    0.0000 C   0  0
   -3.8784   -6.4922    0.0000 C   0  0
   -3.8781   -7.3232    0.0000 C   0  0
   -3.0876   -7.5798    0.0000 N   0  0
   -2.5993   -6.9073    0.0000 N   0  0
   -3.0881   -6.2352    0.0000 C   0  0
   -2.6779   -5.5220    0.0000 C   0  0
   -1.8518   -5.5217    0.0000 C   0  0
   -1.4408   -4.8073    0.0000 C   0  0
   -1.8547   -4.0927    0.0000 C   0  0
   -2.6840   -4.0969    0.0000 C   0  0
   -3.0913   -4.8119    0.0000 C   0  0
   -2.6750   -8.2934    0.0000 C   0  0
   -3.0875   -9.0079    0.0000 C   0  0
   -1.8500   -8.2933    0.0000 C   0  0
   -4.5962   -5.2580    0.0000 N   0  0
   -0.6158   -4.8061    0.0000 O   0  0
   -1.4446   -3.3768    0.0000 Br  0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  7 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  1  0
  8  9  2  0
  4 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 13 21  1  0
M  END

><pIC50 value against TTDR00538>
6.25963731050576

><pIC50 value against TTDS00247>
8

$$$$

  CDK    9/16/09,10:7

 23 26  0  0  0  0  0  0  0  0999 V2000
   -4.7122   -8.0983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7136   -8.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0014   -9.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034   -7.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -8.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -8.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -9.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -8.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963   -7.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -7.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -6.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -6.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352   -5.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -5.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -6.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -9.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941  -10.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397  -11.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327  -11.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808  -10.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383  -10.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073   -6.8620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -5.9310    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.15490195998574

><pIC50 value against TTDS00247>
6.7

$$$$

          11280715452D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    0.3042   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -0.6125    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0292   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -0.2000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3708    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    0.6875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8458   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0958    1.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458    1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1833    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4542   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -1.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.3583    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  8  1  0     0  0
  7 10  1  0     0  0
  8  2  1  0     0  0
  9  6  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  9  1  0     0  0
 13 15  1  0     0  0
 14  6  1  0     0  0
 15 14  2  0     0  0
 16  4  2  0     0  0
 17 11  1  0     0  0
 18 11  2  0     0  0
 19 17  1  0     0  0
 20 12  1  0     0  0
 21 23  2  0     0  0
 22 17  2  0     0  0
 23 18  1  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
  2  7  2  0     0  0
 22 21  1  0     0  0
 12 13  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.2839966563652

><pIC50 value against TTDS00247>
9

$$$$

          11280715222D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    2.5375   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2125   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9250   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5000   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8875   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7000   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2500   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -0.9167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  6  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  6  1  0     0  0
 13 11  2  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16 15  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
 19 17  1  0     0  0
  9  2  2  0     0  0
  4  8  2  0     0  0
 15 19  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.65757731917779

><pIC50 value against TTDS00247>
5.22184874961636

$$$$

          11280715272D 1   1.00000     0.00000     0

 46 51  0     1  0            999 V2000
    7.0667   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -8.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -7.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2875   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.7417    0.0000 Se  0  0  0  0  0  0           0  0  0
    6.2417   -7.4542    0.0000 Se  0  0  0  0  0  0           0  0  0
    7.6042   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -5.4292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2000   -4.6792    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1417   -3.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7917   -3.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2042   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8750   -4.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -5.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3000   -4.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9375   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6375   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5875   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  3  1  0     0  0
 13 14  1  0     0  0
 14  1  1  0     0  0
 15 17  1  0     0  0
 16 18  1  0     0  0
 17 12  1  0     0  0
 18 11  1  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
 21 16  2  0     0  0
 22 15  2  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 17 25  1  6     0  0
 18 26  1  6     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29  8  1  0     0  0
 30  7  1  0     0  0
 31 10  1  0     0  0
 32  9  1  0     0  0
 33 27  2  0     0  0
 34 27  1  0     0  0
 35 28  2  0     0  0
 36 28  1  0     0  0
 37 30  2  0     0  0
 38 29  2  0     0  0
 39 32  2  0     0  0
 40 31  2  0     0  0
 41 34  2  0     0  0
 42 35  1  0     0  0
 43 36  2  0     0  0
 44 33  1  0     0  0
 45 41  1  0     0  0
 46 43  1  0     0  0
  9  7  2  0     0  0
 39 37  1  0     0  0
 10  8  2  0     0  0
 40 38  1  0     0  0
 46 42  2  0     0  0
 45 44  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.04575749056067

><pIC50 value against TTDS00247>
5.69897000433602

$$$$

          11280715232D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9500   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14 12  2  0     0  0
 15 14  1  0     0  0
 16 13  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 22  2  0     0  0
 22 12  1  0     0  0
 23 21  1  0     0  0
 24 20  1  0     0  0
  2  5  1  0     0  0
 11  7  1  0     0  0
 16 24  2  0     0  0
 15 23  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.58502665202918

><pIC50 value against TTDS00247>
8.69897000433602

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    0.3694  -25.1416    0.0000 N   0  0
    0.3682  -25.9690    0.0000 C   0  0
    1.0831  -26.3819    0.0000 N   0  0
    1.0813  -24.7289    0.0000 C   0  0
    1.7966  -25.1380    0.0000 C   0  0
    1.7969  -25.9690    0.0000 C   0  0
    2.5874  -26.2256    0.0000 N   0  0
    3.0757  -25.5531    0.0000 N   0  0
    2.5869  -24.8810    0.0000 C   0  0
    2.9971  -24.1678    0.0000 C   0  0
    3.8232  -24.1676    0.0000 C   0  0
    4.2342  -23.4531    0.0000 C   0  0
    3.8203  -22.7385    0.0000 C   0  0
    2.9910  -22.7428    0.0000 C   0  0
    2.5837  -23.4578    0.0000 C   0  0
    1.0788  -23.9039    0.0000 N   0  0
    4.2304  -22.0227    0.0000 C   0  0
    5.0592  -23.4519    0.0000 O   0  0
    2.8425  -27.0102    0.0000 C   0  0
    2.2906  -27.6234    0.0000 C   0  0
    3.6495  -27.1815    0.0000 C   0  0
    3.9047  -27.9661    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 21 22  1  0
M  END

><pIC50 value against TTDR00538>
5.77728352885242

><pIC50 value against TTDS00247>
7.79588001734407

$$$$

          05080814042D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
    9.6242   -2.2918    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6230   -3.1192    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3379   -3.5321    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3361   -1.8790    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0515   -2.2882    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0523   -3.1150    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7677   -3.5260    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4827   -3.1112    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4779   -2.2813    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7620   -1.8739    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7577   -1.0490    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1875   -1.8636    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8995   -1.4467    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4699   -0.6326    0.0000 C   0  0  2  0  0  0           0  0  0
   13.2923   -0.6290    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8760    0.0832    0.0000 C   0  0  1  0  0  0           0  0  0
   12.8707    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5877    1.3265    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5828    2.1507    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8651    2.5595    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1509    2.1379    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1594    1.3150    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9096   -1.8794    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9094   -1.0544    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  5  6  1  0     0  0
 12 13  3  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.44369749923271

><pIC50 value against TTDS00247>
6.67778070526608

$$$$

  SciTegic12131016252D

 31 35  0  0  0  0            999 V2000
   15.7527   -0.7625    0.0000 N   0  0
   15.7516   -1.5898    0.0000 C   0  0
   16.4664   -2.0027    0.0000 N   0  0
   16.4646   -0.3497    0.0000 C   0  0
   17.1800   -0.7588    0.0000 C   0  0
   17.1802   -1.5899    0.0000 C   0  0
   17.9727   -1.8443    0.0000 N   0  0
   18.4590   -1.1740    0.0000 N   0  0
   17.9703   -0.5018    0.0000 C   0  0
   18.3804    0.2113    0.0000 C   0  0
   19.2065    0.2116    0.0000 C   0  0
   18.3743    1.6364    0.0000 C   0  0
   17.9670    0.9214    0.0000 C   0  0
   16.4621    0.4753    0.0000 N   0  0
   19.2038    1.6397    0.0000 C   0  0
   19.6141    0.9250    0.0000 C   0  0
   20.4207    1.0944    0.0000 C   0  0
   20.5088    1.9139    0.0000 C   0  0
   19.7577    2.2518    0.0000 N   0  0
   19.3401    2.9633    0.0000 C   0  0
   19.7475    3.6807    0.0000 O   0  0
   18.5151    2.9574    0.0000 O   0  0
   19.3299    4.3995    0.0000 C   0  0
   19.7373    5.1154    0.0000 C   0  0
   18.5050    4.3887    0.0000 C   0  0
   18.8673    5.0853    0.0000 C   0  0
   18.2322   -2.6304    0.0000 C   0  0
   17.7488   -3.2988    0.0000 C   0  0
   18.2351   -3.9653    0.0000 C   0  0
   19.0192   -3.7087    0.0000 C   0  0
   19.0174   -2.8837    0.0000 C   0  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 23 24  1  0
 23 25  1  0
 15 12  1  0
 23 26  1  0
 27 28  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
  7 27  1  0
M  END

><pIC50 value against TTDR00538>
6.40782324260413

><pIC50 value against TTDS00247>
6.71219827006977

$$$$

  CDK    9/16/09,10:7

 29 32  0  0  0  0  0  0  0  0999 V2000
   -5.2991   -8.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003   -8.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5881   -9.2563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901   -7.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726   -8.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721   -8.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818   -9.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939   -8.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827   -7.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -6.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -6.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   -5.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311   -5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817   -6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939   -6.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -9.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797  -10.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275  -11.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218  -11.4541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685  -10.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210  -10.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633   -5.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696  -12.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640  -12.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118  -13.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105  -11.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652  -13.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063  -13.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 29  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.30102999566398

><pIC50 value against TTDS00247>
8.52287874528034

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   -3.9594   -0.9582    0.0000 C   0  0
   -3.9605   -1.7855    0.0000 C   0  0
   -3.2458   -2.1983    0.0000 C   0  0
   -2.5294   -1.7850    0.0000 C   0  0
   -2.5322   -0.9546    0.0000 C   0  0
   -3.2476   -0.5454    0.0000 C   0  0
   -1.8143   -2.1964    0.0000 N   0  0
   -1.1006   -1.7827    0.0000 C   0  0
   -0.3890   -2.1946    0.0000 N   0  0
   -0.3966   -0.5446    0.0000 C   0  0
   -1.1069   -0.9599    0.0000 N   0  0
    0.3235   -0.9558    0.0000 C   0  0
    0.3224   -1.7813    0.0000 C   0  0
    1.0356   -2.1932    0.0000 N   0  0
    1.7503   -1.7807    0.0000 C   0  0
    1.7474   -0.9521    0.0000 C   0  0
    1.0337   -0.5439    0.0000 C   0  0
    1.0354   -3.0181    0.0000 C   0  0
    2.4655   -2.1921    0.0000 O   0  0
    2.4553   -0.5382    0.0000 C   0  0
    3.1716   -0.9497    0.0000 C   0  0
    3.8839   -0.5351    0.0000 C   0  0
    3.8811    0.2907    0.0000 C   0  0
    3.1602    0.7001    0.0000 C   0  0
    2.4508    0.2833    0.0000 C   0  0
    1.7337    0.6910    0.0000 Cl  0  0
    3.1739   -1.7746    0.0000 Cl  0  0
   -4.6752   -2.1974    0.0000 O   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  2 28  1  0
M  END

><pIC50 value against TTDR00538>
6.82390874094432

><pIC50 value against TTDS00247>
7.36653154442041

$$$$

  SciTegic07061118172D

 30 34  0  0  0  0            999 V2000
   13.9086  -22.0369    0.0000 N   0  0
   13.9074  -22.8637    0.0000 C   0  0
   14.6217  -23.2763    0.0000 C   0  0
   14.6199  -21.6245    0.0000 C   0  0
   15.3346  -22.0333    0.0000 C   0  0
   15.3349  -22.8637    0.0000 N   0  0
   16.1248  -23.1201    0.0000 C   0  0
   16.6127  -22.4481    0.0000 N   0  0
   16.1243  -21.7765    0.0000 C   0  0
   16.3818  -23.9080    0.0000 C   0  0  2  0  0  0
   14.6174  -20.8002    0.0000 N   0  0
   16.3827  -20.9930    0.0000 C   0  0
   17.1640  -20.7417    0.0000 N   0  0
   15.8964  -20.3238    0.0000 C   0  0
   16.3840  -19.6584    0.0000 C   0  0
   17.1668  -19.9167    0.0000 C   0  0
   17.7798  -19.3685    0.0000 C   0  0
   17.6114  -18.5618    0.0000 C   0  0
   16.8244  -18.3062    0.0000 C   0  0
   16.2147  -18.8562    0.0000 C   0  0
   15.8248  -24.5204    0.0000 C   0  0
   16.0788  -25.3054    0.0000 C   0  0
   16.8890  -25.4809    0.0000 C   0  0  2  0  0  0
   17.4449  -24.8650    0.0000 C   0  0
   17.1905  -24.0735    0.0000 C   0  0
   17.1417  -26.2656    0.0000 C   0  0
   16.5886  -26.8768    0.0000 N   0  0
   16.8413  -27.6614    0.0000 C   0  0
   16.2882  -28.2727    0.0000 C   0  0
   17.6472  -27.8349    0.0000 O   0  0
 15 14  1  0
 14 12  2  0
  1  2  1  0
  5  4  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  9  5  2  0
 19 20  2  0
 20 15  1  0
 10 21  1  0
  4  1  2  0
 10  7  1  1
  5  6  1  0
  4 11  1  0
 10 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  9 12  1  0
 23 26  1  6
 12 13  1  0
 26 27  1  0
  2  3  2  0
 27 28  1  0
  3  6  1  0
 28 29  1  0
 13 16  1  0
 28 30  2  0
M  END

><pIC50 value against TTDR00538>
5.44611697335613

><pIC50 value against TTDS00247>
5.27572413039921

$$$$

          11280715182D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    7.3792   -3.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1000   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6667   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5292   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3792   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -2.6667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.0917   -0.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.2417   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16  1  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 15  1  0     0  0
  6  7  1  0     0  0
 10  9  2  0     0  0
 19 21  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.1249387366083

><pIC50 value against TTDS00247>
6.1249387366083

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    6.4950   -7.7182    0.0000 N   0  0
    6.4939   -8.5461    0.0000 C   0  0
    7.2092   -8.9593    0.0000 N   0  0
    7.2074   -7.3051    0.0000 C   0  0
    7.9233   -7.7145    0.0000 C   0  0
    7.9235   -8.5462    0.0000 C   0  0
    8.7166   -8.8007    0.0000 N   0  0
    9.2032   -8.1300    0.0000 N   0  0
    8.7142   -7.4573    0.0000 C   0  0
    9.1246   -6.7436    0.0000 C   0  0
    9.9513   -6.7433    0.0000 C   0  0
    9.1185   -5.3175    0.0000 C   0  0
    8.7109   -6.0330    0.0000 C   0  0
    7.2049   -6.4794    0.0000 N   0  0
    9.1383   -9.5105    0.0000 C   0  0
    8.7345  -10.2306    0.0000 C   0  0
    9.9638   -9.5002    0.0000 C   0  0
    9.9486   -5.3142    0.0000 C   0  0
   10.3592   -6.0294    0.0000 C   0  0
   11.1664   -5.8599    0.0000 N   0  0
   11.2545   -5.0398    0.0000 N   0  0
   10.5019   -4.7026    0.0000 C   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
M  END

><pIC50 value against TTDR00538>
5.60205999132796

><pIC50 value against TTDS00247>
7.16115090926274

$$$$

          11280714582D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   10.6917   -4.6042    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6000   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6000   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8917   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5000   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5042   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6917   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4000   -4.0875    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.6000   -0.9625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4792   -4.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2792   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3125   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4042   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16  1  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 25  1  0     0  0
 20 24  1  0     0  0
 21 23  1  0     0  0
 22 13  1  0     0  0
 23 14  2  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 19  1  0     0  0
 27 19  1  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
  7  6  1  0     0  0
  9 10  2  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.86966623150499

><pIC50 value against TTDS00247>
6.01772876696043

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    0.0611  -12.4583    0.0000 N   0  0
    0.0599  -13.2857    0.0000 C   0  0
    0.7747  -13.6985    0.0000 N   0  0
    0.7729  -12.0455    0.0000 C   0  0
    1.4883  -12.4547    0.0000 C   0  0
    1.4886  -13.2857    0.0000 C   0  0
    2.2791  -13.5415    0.0000 N   0  0
    2.7674  -12.8698    0.0000 N   0  0
    2.2786  -12.1977    0.0000 C   0  0
    2.6887  -11.4845    0.0000 C   0  0
    3.5149  -11.4842    0.0000 C   0  0
    3.9259  -10.7698    0.0000 C   0  0
    3.5119  -10.0552    0.0000 C   0  0
    2.6827  -10.0594    0.0000 C   0  0
    2.2754  -10.7744    0.0000 C   0  0
    0.7705  -11.2205    0.0000 N   0  0
    3.9221   -9.3393    0.0000 Cl  0  0
    4.7509  -10.7686    0.0000 O   0  0
    2.6796  -14.2628    0.0000 C   0  0  2  0  0  0
    3.5045  -14.2766    0.0000 C   0  0
    2.2552  -14.9703    0.0000 C   0  0
    3.9050  -14.9978    0.0000 N   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  6
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 20 22  1  0
M  END

><pIC50 value against TTDR00538>
5.03905380426617

><pIC50 value against TTDS00247>
6.54668165995296

$$$$

          11280715012D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    5.2667   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8375   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -3.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6875   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -4.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6917   -2.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3917    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -4.5917    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  5  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  9  1  0     0  0
  9  3  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12 14  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
 19 10  1  0     0  0
 20 21  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
  8  5  1  0     0  0
 22 20  2  0     0  0
 12 10  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.21467016498923

><pIC50 value against TTDS00247>
6.95860731484177

$$$$

  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
    7.0569   -1.1750    0.0000 C   0  0
    7.0557   -2.0023    0.0000 C   0  0
    7.7706   -2.4152    0.0000 C   0  0
    8.4870   -2.0019    0.0000 C   0  0
    8.4841   -1.1713    0.0000 C   0  0
    7.7688   -0.7622    0.0000 C   0  0
    9.2021   -2.4132    0.0000 N   0  0
    9.9159   -1.9996    0.0000 C   0  0
   10.6277   -2.4114    0.0000 N   0  0
   10.6200   -0.7614    0.0000 C   0  0
    9.9097   -1.1767    0.0000 N   0  0
   11.3402   -1.1726    0.0000 C   0  0
   11.3391   -1.9982    0.0000 C   0  0
   12.0524   -2.4101    0.0000 N   0  0
   12.7672   -1.9976    0.0000 C   0  0
   12.7643   -1.1689    0.0000 C   0  0
   12.0504   -0.7607    0.0000 C   0  0
   12.0522   -3.2351    0.0000 C   0  0
   13.4823   -2.4089    0.0000 O   0  0
   13.4722   -0.7550    0.0000 C   0  0
   14.1885   -1.1664    0.0000 C   0  0
   14.9009   -0.7519    0.0000 C   0  0
   14.8982    0.0740    0.0000 C   0  0
   14.1771    0.4836    0.0000 C   0  0
   13.4677    0.0667    0.0000 C   0  0
   12.7505    0.4744    0.0000 Cl  0  0
   14.1908   -1.9914    0.0000 Cl  0  0
    6.3423   -0.7626    0.0000 F   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
M  END

><pIC50 value against TTDR00538>
6.42021640338319

><pIC50 value against TTDS00247>
7.17848647159523

$$$$

  SciTegic01161211252D

 36 39  0  0  0  0            999 V2000
    7.0498   -1.7538    0.0000 C   0  0
    7.7667   -1.3483    0.0000 N   0  0
   -1.5138   -3.3263    0.0000 C   0  0
   -1.5223   -4.1574    0.0000 N   0  0
   -0.8129   -4.5720    0.0000 C   0  0
   -0.0995   -4.1695    0.0000 C   0  0
   -0.0911   -3.3413    0.0000 N   0  0
   -0.7948   -2.9202    0.0000 C   0  0
   -2.2393   -4.5629    0.0000 C   0  0
    0.6299   -2.9399    0.0000 C   0  0
    1.3352   -3.3604    0.0000 C   0  0
    2.0562   -2.9591    0.0000 C   0  0
    2.7656   -3.3796    0.0000 C   0  0
    3.4866   -2.9741    0.0000 C   0  0
    4.1938   -3.3915    0.0000 C   0  0
    4.2009   -1.7453    0.0000 C   0  0
    3.4851   -2.1640    0.0000 C   0  0
    2.7757   -1.7394    0.0000 O   0  0
    2.0535   -2.1437    0.0000 C   0  0
    4.9169   -2.1618    0.0000 C   0  0
    4.9107   -2.9833    0.0000 C   0  0
    5.6184   -3.3945    0.0000 N   0  0
    6.3289   -2.9930    0.0000 C   0  0
    6.3288   -2.1553    0.0000 C   0  0
    5.6194   -1.7552    0.0000 C   0  0
    6.3449   -0.5281    0.0000 C   0  0
    7.0526   -0.9513    0.0000 C   0  0
    7.7732   -0.5466    0.0000 C   0  0
    7.7814    0.2789    0.0000 C   0  0
    7.0700    0.6995    0.0000 C   0  0
    6.3521    0.2886    0.0000 C   0  0
    5.6428    0.7092    0.0000 Cl  0  0
    8.4826   -0.9670    0.0000 O   0  0
    9.2004   -0.5652    0.0000 C   0  0
    8.5024    0.6802    0.0000 Cl  0  0
    5.6245   -0.9302    0.0000 N   0  0
  1  2  3  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 21  1  0
 20 16  1  0
 16 17  2  0
 17 14  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
 24  1  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 29 35  1  0
 25 36  1  0
 36 26  1  0
M  END

><pIC50 value against TTDR00538>
5.48148606012211

><pIC50 value against TTDS00247>
8.67778070526608

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   -5.7473  -25.3583    0.0000 N   0  0
   -5.7484  -26.1857    0.0000 C   0  0
   -5.0336  -26.5985    0.0000 N   0  0
   -5.0354  -24.9455    0.0000 C   0  0
   -4.3200  -25.3547    0.0000 C   0  0
   -4.3198  -26.1857    0.0000 C   0  0
   -3.5293  -26.4415    0.0000 N   0  0
   -3.0410  -25.7698    0.0000 N   0  0
   -3.5297  -25.0977    0.0000 C   0  0
   -3.1196  -24.3845    0.0000 C   0  0
   -2.2935  -24.3842    0.0000 C   0  0
   -1.8825  -23.6698    0.0000 C   0  0
   -2.2964  -22.9552    0.0000 C   0  0
   -3.1257  -22.9594    0.0000 C   0  0
   -3.5330  -23.6744    0.0000 C   0  0
   -5.0379  -24.1205    0.0000 N   0  0
   -1.8862  -22.2393    0.0000 Cl  0  0
   -1.0575  -23.6686    0.0000 O   0  0
   -3.1288  -27.1628    0.0000 C   0  0
   -2.3039  -27.1766    0.0000 C   0  0
   -1.8290  -27.8507    0.0000 C   0  0
   -1.0402  -27.6089    0.0000 N   0  0
   -1.0264  -26.7840    0.0000 C   0  0
   -1.8067  -26.5161    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  0
  9  5  1  0
 19 20  1  0
 20 21  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END

><pIC50 value against TTDR00538>
5.69680394257951

><pIC50 value against TTDS00247>
7.60205999132796

$$$$

          11280715352D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    4.9917  -10.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292  -10.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500  -11.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792  -10.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375  -12.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0000  -11.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2042  -10.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167  -11.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125  -11.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167  -11.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -9.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667  -10.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250  -11.5542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3042  -10.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    4.6875   -8.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -8.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -7.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0417   -9.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9625   -9.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1500   -9.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -8.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542  -12.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875  -13.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917  -10.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167  -10.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292  -12.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917  -11.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292  -11.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792  -10.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792  -11.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2375  -11.9500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3 13  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 13 14  1  0     0  0
 14  4  1  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17 16  1  0     0  0
 18 15  1  0     0  0
 19 11  2  0     0  0
 20 12  2  0     0  0
 21 16  2  0     0  0
 22 15  2  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 21  1  0     0  0
 27  6  1  0     0  0
 28  5  1  0     0  0
 29  7  2  0     0  0
 30  8  1  0     0  0
 31 10  1  0     0  0
 32  9  2  0     0  0
 33 30  2  0     0  0
 34 29  1  0     0  0
 35 34  2  0     0  0
 36 31  2  0     0  0
  9  6  1  0     0  0
 23 25  2  0     0  0
 35 32  1  0     0  0
  8 10  2  0     0  0
 36 33  1  0     0  0
 26 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.11350927482752

><pIC50 value against TTDS00247>
5.08092190762393

$$$$

          11280715482D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    5.0042   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7167   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -4.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8625   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -2.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1417   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -4.1042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8875   -3.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0000   -0.3667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8667   -0.3625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.7125   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8667   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7125   -2.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 23  2  0     0  0
  9  7  1  0     0  0
 10  4  2  0     0  0
 11  9  1  0     0  0
 12 13  2  0     0  0
 13  4  1  0     0  0
 14  5  1  0     0  0
 15 14  3  0     0  0
 16 12  1  0     0  0
 17 10  1  0     0  0
 18  6  2  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21  9  2  0     0  0
 22 11  2  0     0  0
 23  5  1  0     0  0
 24 31  1  0     0  0
 25 35  1  0     0  0
 26 13  1  0     0  0
 27 16  1  0     0  0
 28 19  1  0     0  0
 29 17  1  0     0  0
 30 20  1  0     0  0
 31 32  1  0     0  0
 32 28  1  0     0  0
 33 24  1  0     0  0
 34 24  1  0     0  0
 35 34  1  0     0  0
 36 33  1  0     0  0
 37 29  1  0     0  0
 38 30  1  0     0  0
  6  8  1  0     0  0
 11 18  1  0     0  0
 17 16  2  0     0  0
 22 19  1  0     0  0
 36 25  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.56863623584101

><pIC50 value against TTDS00247>
9.33724216831843

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -5.5177  -11.0658    0.0000 N   0  0
   -5.5189  -11.8931    0.0000 C   0  0
   -4.8040  -12.3060    0.0000 N   0  0
   -4.8058  -10.6531    0.0000 C   0  0
   -4.0906  -11.0622    0.0000 C   0  0
   -4.0903  -11.8931    0.0000 C   0  0
   -3.2999  -12.1497    0.0000 N   0  0
   -2.8116  -11.4773    0.0000 N   0  0
   -3.3004  -10.8052    0.0000 C   0  0
   -2.8902  -10.0921    0.0000 C   0  0
   -2.0641  -10.0919    0.0000 C   0  0
   -1.6532   -9.3774    0.0000 C   0  0
   -2.0670   -8.6629    0.0000 C   0  0
   -2.8963   -8.6672    0.0000 C   0  0
   -3.3036   -9.3821    0.0000 C   0  0
   -4.8083   -9.8282    0.0000 N   0  0
   -1.6570   -7.9471    0.0000 Br  0  0
   -0.8282   -9.3762    0.0000 O   0  0
   -3.0448  -12.9343    0.0000 C   0  0
   -3.5299  -13.6059    0.0000 C   0  0
   -3.0449  -14.2732    0.0000 C   0  0
   -2.2603  -14.0180    0.0000 C   0  0
   -2.2607  -13.1931    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
 19 20  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
M  END

><pIC50 value against TTDR00538>
6.62708799702989

><pIC50 value against TTDS00247>
7.95860731484177

$$$$

          11280715022D 1   1.00000     0.00000     0

 44 49  0     0  0            999 V2000
    5.7792   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8125   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.7750    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7625   -3.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9792   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4542   -0.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3625   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
 12 11  1  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15 22  1  0     0  0
 16 21  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 16  2  0     0  0
 20 15  2  0     0  0
 21 13  1  0     0  0
 22 14  1  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27  8  1  0     0  0
 28  7  2  0     0  0
 29  9  2  0     0  0
 30 10  1  0     0  0
 31 26  2  0     0  0
 32 26  1  0     0  0
 33 25  2  0     0  0
 34 25  1  0     0  0
 35 27  2  0     0  0
 36 28  1  0     0  0
 37 30  2  0     0  0
 38 29  1  0     0  0
 39 32  2  0     0  0
 40 33  1  0     0  0
 41 34  2  0     0  0
 42 31  1  0     0  0
 43 39  1  0     0  0
 44 41  1  0     0  0
 10  8  2  0     0  0
 35 37  1  0     0  0
  9  7  1  0     0  0
 38 36  2  0     0  0
 44 40  2  0     0  0
 43 42  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.07058107428571

><pIC50 value against TTDS00247>
5.53760200210104

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    6.5277  -24.8916    0.0000 N   0  0
    6.5266  -25.7190    0.0000 C   0  0
    7.2414  -26.1319    0.0000 N   0  0
    7.2396  -24.4789    0.0000 C   0  0
    7.9550  -24.8880    0.0000 C   0  0
    7.9552  -25.7190    0.0000 C   0  0
    8.7457  -25.9756    0.0000 N   0  0
    9.2340  -25.3031    0.0000 N   0  0
    8.7453  -24.6310    0.0000 C   0  0
    9.1554  -23.9178    0.0000 C   0  0
    9.9815  -23.9176    0.0000 C   0  0
   10.3925  -23.2031    0.0000 C   0  0
    9.9786  -22.4885    0.0000 C   0  0
    9.1493  -22.4928    0.0000 C   0  0
    8.7420  -23.2078    0.0000 C   0  0
    7.2371  -23.6539    0.0000 N   0  0
   10.3888  -21.7727    0.0000 F   0  0
   11.2175  -23.2019    0.0000 O   0  0
    9.0003  -26.7643    0.0000 C   0  0  1  0  0  0
    8.5156  -27.4319    0.0000 C   0  0
    9.0007  -28.0992    0.0000 C   0  0
    9.7853  -27.8440    0.0000 N   0  0
    9.7850  -27.0191    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  6
M  END

><pIC50 value against TTDR00538>
5.06048074738138

><pIC50 value against TTDS00247>
7.82390874094432

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
   13.2060   -6.3121    0.0000 N   0  0
   13.2048   -7.1393    0.0000 C   0  0
   13.9197   -7.5522    0.0000 N   0  0
   13.9178   -5.8993    0.0000 C   0  0
   14.6331   -6.3084    0.0000 C   0  0
   14.6334   -7.1394    0.0000 C   0  0
   15.4258   -7.3938    0.0000 N   0  0
   15.9121   -6.7235    0.0000 N   0  0
   15.4234   -6.0514    0.0000 C   0  0
   15.8335   -5.3383    0.0000 C   0  0
   16.6596   -5.3380    0.0000 C   0  0
   15.8274   -3.9133    0.0000 C   0  0
   15.4202   -4.6283    0.0000 C   0  0
   13.9154   -5.0744    0.0000 N   0  0
   16.6554   -3.9086    0.0000 C   0  0
   17.0671   -4.6247    0.0000 C   0  0
   17.8913   -4.6251    0.0000 C   0  0
   18.3047   -3.9102    0.0000 C   0  0
   17.8879   -3.1934    0.0000 C   0  0
   17.0650   -3.1965    0.0000 N   0  0
   15.8472   -8.1030    0.0000 C   0  0
   15.4437   -8.8225    0.0000 C   0  0
   16.6721   -8.0927    0.0000 C   0  0
   18.2979   -2.4775    0.0000 N   0  0
   19.1228   -2.4747    0.0000 N   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 19 24  1  0
 24 25  1  0
M  END

><pIC50 value against TTDR00538>
5.15490195998574

><pIC50 value against TTDS00247>
6.09691001300806

$$$$

  SciTegic10241210162D

 23 26  0  0  0  0            999 V2000
    4.8813  -15.5223    0.0000 N   0  0
    4.8801  -16.3488    0.0000 C   0  0
    5.5942  -16.7613    0.0000 N   0  0
    5.5924  -15.1099    0.0000 C   0  0
    6.3071  -15.5186    0.0000 C   0  0
    6.3074  -16.3489    0.0000 C   0  0
    7.0971  -16.6053    0.0000 N   0  0
    7.5850  -15.9334    0.0000 N   0  0
    7.0967  -15.2619    0.0000 C   0  0
    5.5900  -14.2857    0.0000 N   0  0
    7.3520  -17.3890    0.0000 C   0  0
    6.8007  -18.0017    0.0000 C   0  0
    8.1582  -17.5601    0.0000 C   0  0
    7.3509  -14.4794    0.0000 C   0  0
    8.1584  -14.3089    0.0000 C   0  0
    8.4129  -13.5258    0.0000 C   0  0
    6.8005  -13.8705    0.0000 C   0  0
    7.0512  -13.0876    0.0000 C   0  0
    7.8587  -12.9129    0.0000 C   0  0
    7.9421  -12.0909    0.0000 N   0  0
    7.1860  -11.7575    0.0000 C   0  0
    6.6355  -12.3736    0.0000 C   0  0
    8.6543  -11.6761    0.0000 C   0  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
 16 19  2  0
  6  7  1  0
 18 17  2  0
 17 14  1  0
  9 14  1  0
 18 19  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  4 10  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
  5  6  1  0
 20 23  1  0
M  END

><pIC50 value against TTDR00538>
6.01999662841625

><pIC50 value against TTDS00247>
6.80410034759077

$$$$

  SciTegic01181116592D

 22 25  0  0  0  0            999 V2000
    5.3899   -4.9157    0.0000 N   0  0
    4.9614   -6.7177    0.0000 C   0  0
    5.7875   -6.7236    0.0000 N   0  0
    4.4524   -6.0665    0.0000 C   0  0
    4.6460   -5.2627    0.0000 C   0  0
    4.0474   -4.6952    0.0000 C   0  0
    3.2550   -4.9301    0.0000 C   0  0
    3.0645   -5.7379    0.0000 C   0  0
    3.6645   -6.3019    0.0000 C   0  0
    6.1329   -5.2805    0.0000 C   0  0
    6.3099   -6.0863    0.0000 C   0  0
    7.1309   -6.1670    0.0000 C   0  0
    7.4615   -5.4110    0.0000 N   0  0
    6.8446   -4.8632    0.0000 N   0  0
    4.5479   -7.4291    0.0000 C   0  0
    3.7215   -7.4244    0.0000 C   0  0
    3.3061   -8.1364    0.0000 C   0  0
    3.7157   -8.8537    0.0000 C   0  0
    4.5452   -8.8545    0.0000 C   0  0
    4.9570   -8.1418    0.0000 C   0  0
    2.2744   -5.9757    0.0000 N   0  0
    5.7822   -8.1430    0.0000 Cl  0  0
  1 10  1  0
  4  5  2  0
  4  2  1  0
  5  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  5  1  1  0
  6  7  2  0
 15 16  2  0
 11  3  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  2  3  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 15  1  0
  2 15  1  0
  9  4  1  0
  8 21  1  0
 10 11  1  0
 20 22  1  0
M  END

><pIC50 value against TTDR00538>
6.00480370840282

><pIC50 value against TTDS00247>
5.73518217699046

$$$$

  Mrv0541 04051115152D          

 33 36  0  0  0  0            999 V2000
   -0.0454   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    4.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -4.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    0.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -0.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -0.9397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -3.1455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -3.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -4.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540   -5.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -4.6528    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -2.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    1.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    0.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    6.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  2  0  0  0  0
 16  4  1  0  0  0  0
 31  4  1  0  0  0  0
 32  4  1  0  0  0  0
  5  6  2  0  0  0  0
 25  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
 23  7  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  2  0  0  0  0
 11 28  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 30  1  0  0  0  0
 32 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

><pIC50 value against TTDR00538>
7.69897000433602

><pIC50 value against TTDS00247>
9.39794000867204

$$$$

  CDK    9/16/09,10:7

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.3426  -24.0549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413  -24.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535  -25.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515  -23.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689  -24.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695  -24.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597  -25.1379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475  -24.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588  -23.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104  -23.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178  -22.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721  -22.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199  -21.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103  -21.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599  -22.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137  -25.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609  -26.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155  -27.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225  -27.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744  -26.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169  -26.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477  -22.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811  -27.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9391  -27.8168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7459  -27.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038  -28.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8107  -28.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.46852108295775

><pIC50 value against TTDS00247>
8

$$$$

          11280715222D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -5.9167    0.0000 N   0  3  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -6.7417    0.0000 O   0  5  0  0  0  0           0  0  0
    7.6667   -5.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.8000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5 12  1  0     0  0
  6  7  2  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12 13  1  0     0  0
 13  9  2  0     0  0
 14 11  2  0     0  0
 15  5  1  0     0  0
 16  5  2  0     0  0
 17 10  1  0     0  0
 18 17  2  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21  9  1  0     0  0
 22 23  1  0     0  0
 23 21  2  0     0  0
 24 25  2  0     0  0
 25 17  1  0     0  0
 26 24  1  0     0  0
  2  6  1  0     0  0
 14  8  1  0     0  0
 12 22  2  0     0  0
 19 26  2  0     0  0
M  CHG  2   5   1  15  -1
M  END

><pIC50 value against TTDR00538>
6.56863623584101

><pIC50 value against TTDS00247>
5.0087739243075

$$$$

          11280715262D 1   1.00000     0.00000     0

 43 50  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -6.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 12 20  1  1     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 13  1  0     0  0
 24 31  1  0     0  0
 25 19  2  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 24  2  0     0  0
 10 29  1  1     0  0
  1 30  1  6     0  0
 31 27  1  0     0  0
 32 14  1  0     0  0
 33 15  1  0     0  0
 34 18  1  0     0  0
 35 17  1  0     0  0
 36 24  1  0     0  0
 37 20  1  0     0  0
 38 29  1  0     0  0
 39 40  1  0     0  0
 40 33  2  0     0  0
 41 32  2  0     0  0
 42 41  1  0     0  0
  6 43  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 35 42  2  0     0  0
  8 11  2  0     0  0
 21 19  1  0     0  0
 39 34  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.79588001734407

><pIC50 value against TTDS00247>
6.69897000433602

$$$$

          11280715222D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 13  1  0     0  0
 17 20  1  0     0  0
 18 17  1  0     0  0
 19 14  1  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
 24 22  1  0     0  0
  2  5  1  0     0  0
 11  7  1  0     0  0
 19 17  2  0     0  0
 16 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.69897000433602

><pIC50 value against TTDS00247>
5.30980391997149

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   14.9527   -6.1458    0.0000 N   0  0
   14.9516   -6.9732    0.0000 C   0  0
   15.6664   -7.3860    0.0000 N   0  0
   15.6646   -5.7330    0.0000 C   0  0
   16.3800   -6.1422    0.0000 C   0  0
   16.3802   -6.9732    0.0000 C   0  0
   17.1707   -7.2290    0.0000 N   0  0
   17.6590   -6.5573    0.0000 N   0  0
   17.1703   -5.8852    0.0000 C   0  0
   17.5804   -5.1720    0.0000 C   0  0
   18.4065   -5.1717    0.0000 C   0  0
   18.8175   -4.4573    0.0000 C   0  0
   18.4036   -3.7427    0.0000 C   0  0
   17.5743   -3.7469    0.0000 C   0  0
   17.1670   -4.4619    0.0000 C   0  0
   15.6621   -4.9080    0.0000 N   0  0
   18.8138   -3.0268    0.0000 Cl  0  0
   19.6425   -4.4561    0.0000 O   0  0
   17.5712   -7.9503    0.0000 C   0  0
   18.3961   -7.9641    0.0000 C   0  0
   17.1469   -8.6578    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDR00538>
6.80134291304558

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

          11280715072D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    7.2625   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -2.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9792   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -1.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -3.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -5.0000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8292   -5.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1167   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4125   -3.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6875   -2.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -4.1292    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  7  1  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11  5  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14 13  2  0     0  0
 15 12  1  0     0  0
 16 21  2  0     0  0
 17 14  1  0     0  0
 18  8  1  0     0  0
 19 29  1  0     0  0
 20 25  1  0     0  0
 21  9  1  0     0  0
 22  8  2  0     0  0
 23 18  1  0     0  0
 24 11  1  0     0  0
 25 28  1  0     0  0
 26 27  1  0     0  0
 27 19  1  0     0  0
 28 19  1  0     0  0
 29 30  1  0     0  0
 30 36  1  0     0  0
 31 13  1  0     0  0
 32 12  1  0     0  0
 33 20  1  0     0  0
 34 14  1  0     0  0
 35 15  1  0     0  0
 36 24  1  0     0  0
 37 23  1  0     0  0
 38 23  1  0     0  0
 39 23  1  0     0  0
 10  9  2  0     0  0
 16 11  1  0     0  0
 15 17  2  0     0  0
 26 20  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.15490195998574

><pIC50 value against TTDS00247>
5.65757731917779

$$$$

  CDK    9/16/09,9:46

 33 36  0  0  0  0  0  0  0  0999 V2000
   -5.5069  -11.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6817  -11.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261  -10.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0964  -10.1802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7623  -10.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040  -12.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585  -12.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906  -13.3928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787  -12.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302  -12.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295  -13.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763  -12.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296  -11.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299  -11.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983  -12.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8189  -12.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3101  -12.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9670  -13.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418  -13.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6610  -12.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051  -14.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2865  -14.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4590  -14.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2803  -14.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1316  -12.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4624  -11.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5479  -10.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892  -14.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036  -14.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021  -15.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075  -16.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770  -15.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3273  -15.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0 
  8 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
  9  6  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3  4  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  1 15  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  5  1  1  0  0  0  0 
 18 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 17 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
  8 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  1  0  0  0  0 
 14  9  1  0  0  0  0 
 30 31  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 32  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 33  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.04575749056067

><pIC50 value against TTDS00247>
5.35654732351381

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   -5.9556  -12.2833    0.0000 N   0  0
   -5.9568  -13.1107    0.0000 C   0  0
   -5.2419  -13.5235    0.0000 N   0  0
   -5.2438  -11.8705    0.0000 C   0  0
   -4.5284  -12.2797    0.0000 C   0  0
   -4.5281  -13.1107    0.0000 C   0  0
   -3.7369  -13.3656    0.0000 N   0  0
   -3.2493  -12.6948    0.0000 N   0  0
   -3.7381  -12.0227    0.0000 C   0  0
   -3.3279  -11.3095    0.0000 C   0  0
   -2.5018  -11.3092    0.0000 C   0  0
   -2.0908  -10.5948    0.0000 C   0  0
   -2.5047   -9.8802    0.0000 C   0  0
   -3.3340   -9.8844    0.0000 C   0  0
   -3.7413  -10.5994    0.0000 C   0  0
   -5.2462  -11.0455    0.0000 N   0  0
   -1.2658  -10.5936    0.0000 O   0  0
   -0.8522  -11.3075    0.0000 C   0  0
   -3.3293  -14.0829    0.0000 C   0  0
   -3.7467  -14.7945    0.0000 C   0  0
   -2.5043  -14.0886    0.0000 C   0  0
   -2.0887  -12.0233    0.0000 O   0  0
   -2.5005  -12.7382    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 11 22  1  0
 10 11  2  0
 22 23  1  0
M  END

><pIC50 value against TTDR00538>
5.43651891460559

><pIC50 value against TTDS00247>
6.30189945437661

$$$$

  SciTegic12131016252D

 20 22  0  0  0  0            999 V2000
   12.9402  -25.4416    0.0000 N   0  0
   12.9391  -26.2690    0.0000 C   0  0
   13.6539  -26.6819    0.0000 N   0  0
   13.6521  -25.0289    0.0000 C   0  0
   14.3675  -25.4380    0.0000 C   0  0
   14.3677  -26.2690    0.0000 C   0  0
   15.1590  -26.5239    0.0000 N   0  0
   15.6465  -25.8531    0.0000 N   0  0
   15.1578  -25.1810    0.0000 C   0  0
   13.6496  -24.2039    0.0000 N   0  0
   15.5704  -27.2390    0.0000 C   0  0
   15.1568  -27.9529    0.0000 C   0  0
   16.3954  -27.2403    0.0000 C   0  0
   15.4080  -24.3973    0.0000 C   0  0
   16.1925  -24.1420    0.0000 C   0  0
   16.1922  -23.3170    0.0000 C   0  0
   15.4074  -23.0623    0.0000 C   0  0
   14.9229  -23.7300    0.0000 O   0  0
   16.9057  -22.9030    0.0000 C   0  0
   16.9038  -22.0780    0.0000 O   0  0
  4  1  1  0
  4 10  1  0
  5  6  1  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
 14 15  2  0
  3  6  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  9 14  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 19 20  2  0
M  END

><pIC50 value against TTDR00538>
5.22475374025976

><pIC50 value against TTDS00247>
5.2839966563652

$$$$

          11280715232D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -5.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    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  1  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  1  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 12  2  0     0  0
 15 13  2  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 16  1  0     0  0
 20 23  2  0     0  0
 21 22  2  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
  5  6  2  0     0  0
 11  7  2  0     0  0
 17 24  2  0     0  0
 16 25  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.60205999132796

><pIC50 value against TTDS00247>
5.27572413039921

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   -6.2277    0.2125    0.0000 N   0  0
   -6.2266   -0.6148    0.0000 C   0  0
   -5.5086   -1.0277    0.0000 N   0  0
   -5.5104    0.6253    0.0000 C   0  0
   -4.7950    0.2162    0.0000 C   0  0
   -4.7948   -0.6149    0.0000 C   0  0
   -4.0043   -0.8707    0.0000 N   0  0
   -3.5160   -0.1990    0.0000 N   0  0
   -4.0047    0.4732    0.0000 C   0  0
   -3.5946    1.1863    0.0000 C   0  0
   -2.7685    1.1866    0.0000 C   0  0
   -2.3575    1.9010    0.0000 C   0  0
   -2.7714    2.6157    0.0000 C   0  0
   -3.6007    2.6114    0.0000 C   0  0
   -4.0080    1.8964    0.0000 C   0  0
   -5.5129    1.4503    0.0000 N   0  0
   -1.5325    1.9022    0.0000 O   0  0
   -3.6038   -1.5920    0.0000 C   0  0
   -2.7789   -1.6057    0.0000 C   0  0
   -4.0281   -2.2994    0.0000 C   0  0
   -2.3614    3.3353    0.0000 C   0  0
   -1.9513    4.0572    0.0000 N   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
  7 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 18 20  1  0
  4  1  1  0
  5  6  1  0
 21 22  3  0
 13 21  1  0
M  END

><pIC50 value against TTDR00538>
5.58502665202918

><pIC50 value against TTDS00247>
6.38933983691012

$$$$

  CDK    9/16/09,10:7

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2360    1.2650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    0.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638    1.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554    0.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064    2.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    2.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692    3.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165    3.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    3.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    2.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2190   -2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716   -1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    2.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4755   -2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761    3.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    2.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5393   -3.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336   -2.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -4.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6030   -4.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102   -5.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 23  1  0  0  0  0 
 12 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 26 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
 27 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.09691001300806

><pIC50 value against TTDS00247>
7.7

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    0.6694   -5.3125    0.0000 N   0  0
    0.6682   -6.1398    0.0000 C   0  0
    1.3831   -6.5527    0.0000 N   0  0
    1.3812   -4.8997    0.0000 C   0  0
    2.0966   -5.3088    0.0000 C   0  0
    2.0969   -6.1399    0.0000 C   0  0
    2.8874   -6.3957    0.0000 N   0  0
    3.3757   -5.7240    0.0000 N   0  0
    2.8869   -5.0518    0.0000 C   0  0
    3.2971   -4.3387    0.0000 C   0  0
    4.1232   -4.3384    0.0000 C   0  0
    4.5342   -3.6240    0.0000 C   0  0
    4.1203   -2.9093    0.0000 C   0  0
    3.2910   -2.9136    0.0000 C   0  0
    2.8837   -3.6286    0.0000 C   0  0
    1.3788   -4.0747    0.0000 N   0  0
    3.2879   -7.1170    0.0000 C   0  0
    4.1128   -7.1307    0.0000 C   0  0
    2.8635   -7.8244    0.0000 C   0  0
    5.3592   -3.6228    0.0000 O   0  0
    5.7728   -4.3366    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 20 21  1  0
M  END

><pIC50 value against TTDR00538>
5.85387196432176

><pIC50 value against TTDS00247>
6.79588001734407

$$$$

  SciTegic06181209252D

 22 24  0  0  0  0            999 V2000
   -1.8187   -3.1875    0.0000 Br  0  0
    2.4682    0.1125    0.0000 O   0  0
    2.4682    1.7625    0.0000 O   0  0
   -0.3897    1.7625    0.0000 N   0  0
   -1.1042    0.5250    0.0000 N   0  0
   -0.3897   -0.7125    0.0000 N   0  0
    0.3248    0.5250    0.0000 C   0  0
    0.3248    1.3500    0.0000 C   0  0
   -0.3897    0.1125    0.0000 C   0  0
    1.7537    0.5250    0.0000 C   0  0
    1.7537    1.3500    0.0000 C   0  0
    1.0392    0.1125    0.0000 C   0  0
    1.0392    1.7625    0.0000 C   0  0
   -1.1042    1.3500    0.0000 C   0  0
   -1.1042   -1.1250    0.0000 C   0  0
   -1.1042   -1.9500    0.0000 C   0  0
   -1.8187   -0.7125    0.0000 C   0  0
   -1.8187   -2.3625    0.0000 C   0  0
   -2.5331   -1.1250    0.0000 C   0  0
   -2.5331   -1.9500    0.0000 C   0  0
    2.4682   -0.7125    0.0000 C   0  0
    2.4682    2.5875    0.0000 C   0  0
  1 18  1  0
  2 10  1  0
  2 21  1  0
  3 11  1  0
  3 22  1  0
  4  8  1  0
  4 14  2  0
  5  9  2  0
  5 14  1  0
  6  9  1  0
  6 15  1  0
  7  8  2  0
  7  9  1  0
  7 12  1  0
  8 13  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END

><pIC50 value against TTDR00538>
11.2218487496164

><pIC50 value against TTDS00247>
5.85387196432176

$$$$

          11280715272D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
    7.0667   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -8.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -8.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792  -10.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5167   -9.5625    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2875   -9.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375  -10.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -9.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -8.8917    0.0000 Se  0  0  0  0  0  0           0  0  0
    6.2417   -9.6042    0.0000 Se  0  0  0  0  0  0           0  0  0
    4.7542   -7.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -8.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -7.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -7.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -7.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2000   -6.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792  -10.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667  -11.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -4.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1750   -5.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0250   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -9.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875  -10.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -6.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6375   -9.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -8.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5875  -10.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -9.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11 12  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 14  1  0     0  0
 18 13  1  0     0  0
 19  6  1  0     0  0
 20  5  1  0     0  0
 21 29  1  0     0  0
 22 30  1  0     0  0
 23  8  1  0     0  0
 24  7  1  0     0  0
 25 10  1  0     0  0
 26  9  1  0     0  0
 27 18  1  0     0  0
 28 17  1  0     0  0
 29 27  1  0     0  0
 30 28  1  0     0  0
 31 21  1  0     0  0
 32 22  1  0     0  0
 33 22  1  0     0  0
 34 21  1  0     0  0
 35 24  2  0     0  0
 36 23  2  0     0  0
 37 26  2  0     0  0
 38 25  2  0     0  0
 39 31  1  0     0  0
 40 33  1  0     0  0
 41 34  1  0     0  0
 42 32  1  0     0  0
  9  7  2  0     0  0
 37 35  1  0     0  0
 10  8  2  0     0  0
 38 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.32790214206428

><pIC50 value against TTDS00247>
5.74472749489669

$$$$

          05080814042D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
   -3.9681   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9693   -2.9773    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2544   -3.3902    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2562   -1.7372    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5409   -2.1463    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5401   -2.9732    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8248   -3.3841    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1098   -2.9694    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1145   -2.1394    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8304   -1.7322    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8348   -0.9072    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4050   -1.7218    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3069   -1.3050    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1225   -0.4909    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3003   -0.4874    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7165    0.2249    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7219    1.0499    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0048    1.4681    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0098    2.2923    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7275    2.7010    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4416    2.2794    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4331    1.4566    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6827   -1.7376    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6829   -0.9126    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6841   -3.3893    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3982   -2.9762    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  3  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
  2 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.61978875828839

><pIC50 value against TTDS00247>
6.82390874094432

$$$$

  CDK    9/16/09,10:7

 22 25  0  0  0  0  0  0  0  0999 V2000
   10.1881    0.8968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869    0.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8986   -0.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6136    0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6141    0.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4039   -0.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8915    0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4030    1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6545    1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4613    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7154    2.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1637    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3546    3.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1042    2.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928    2.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6591   -0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5210    3.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0721    2.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2818   -1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0175   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 12 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 17  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.34678748622466

><pIC50 value against TTDS00247>
7.4

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    6.7986  -18.4458    0.0000 N   0  0
    6.7974  -19.2732    0.0000 C   0  0
    7.5122  -19.6860    0.0000 N   0  0
    7.5104  -18.0330    0.0000 C   0  0
    8.2258  -18.4422    0.0000 C   0  0
    8.2261  -19.2732    0.0000 C   0  0
    9.0173  -19.5281    0.0000 N   0  0
    9.5049  -18.8573    0.0000 N   0  0
    9.0161  -18.1852    0.0000 C   0  0
    9.4262  -17.4720    0.0000 C   0  0
   10.2524  -17.4717    0.0000 C   0  0
   10.6634  -16.7573    0.0000 C   0  0
   10.2494  -16.0427    0.0000 C   0  0
    9.4202  -16.0469    0.0000 C   0  0
    9.0129  -16.7619    0.0000 C   0  0
    7.5080  -17.2080    0.0000 N   0  0
    9.4287  -20.2432    0.0000 C   0  0
    9.0151  -20.9570    0.0000 C   0  0
   10.2537  -20.2445    0.0000 C   0  0
   10.6596  -15.3268    0.0000 N   0  0
   11.4884  -16.7561    0.0000 O   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
M  END

><pIC50 value against TTDR00538>
5.67366413907125

><pIC50 value against TTDS00247>
7.39794000867204

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -5.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    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  1  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 12  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 22  2  0     0  0
 20 21  2  0     0  0
 21 12  1  0     0  0
 22 13  1  0     0  0
 23 20  1  0     0  0
 24 19  1  0     0  0
 25 18  1  0     0  0
  5  6  2  0     0  0
 11  7  1  0     0  0
 15 23  2  0     0  0
 18 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.88605664769316

><pIC50 value against TTDS00247>
5.09258863922541

$$$$

          11280715482D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    9.3792   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -0.5250    0.0000 S   0  0  0  0  0  0           0  0  0
    8.1167   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917    0.4583    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8042    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8125   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5167    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5167    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2542    0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2375    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2375    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -3.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1417   -4.8417    0.0000 N   0  0  3  0  0  0           0  0  0
   10.8125   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792    2.1250    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.9542    2.1208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.5625   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9542    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6792    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  4  2  0     0  0
 10  6  1  0     0  0
 11  8  2  0     0  0
 12 16  2  0     0  0
 13 14  2  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16  3  1  0     0  0
 17 15  3  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 24  1  0     0  0
 21 30  1  0     0  0
 22 10  2  0     0  0
 23 33  1  0     0  0
 24 23  1  0     0  0
 25 12  1  0     0  0
 26 16  1  0     0  0
 27 20  1  0     0  0
 28 20  1  0     0  0
 29 27  1  0     0  0
 30 28  1  0     0  0
 31 14  1  0     0  0
 32 18  1  0     0  0
 33 26  2  0     0  0
 34 19  1  0     0  0
 35 21  1  0     0  0
 36 34  1  0     0  0
  5  3  2  0     0  0
  9 22  1  0     0  0
 18 19  2  0     0  0
 23 25  2  0     0  0
 29 21  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.69897000433602

><pIC50 value against TTDS00247>
7.88605664769316

$$$$

          11280715022D 1   1.00000     0.00000     0

 44 49  0     0  0            999 V2000
    5.8417   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -3.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8750   -3.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1625   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -2.7917    0.0000 S   0  0  0  0  0  0           0  0  0
    5.2417   -3.2167    0.0000 S   0  0  0  0  0  0           0  0  0
    3.8542   -1.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3000   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4042   -2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7625   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2750   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14  1  1  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18  7  2  0     0  0
 19 12  1  0     0  0
 20 11  2  0     0  0
 21  5  1  0     0  0
 22  6  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25  9  2  0     0  0
 26 10  1  0     0  0
 27 20  1  0     0  0
 28 19  1  0     0  0
 29 25  1  0     0  0
 30 26  2  0     0  0
 31 20  1  0     0  0
 32 19  2  0     0  0
 33 23  1  0     0  0
 34 24  2  0     0  0
 35 24  1  0     0  0
 36 23  2  0     0  0
 37 27  1  0     0  0
 38 28  1  0     0  0
 39 36  1  0     0  0
 40 33  2  0     0  0
 41 34  1  0     0  0
 42 35  2  0     0  0
 43 39  2  0     0  0
 44 42  1  0     0  0
 12 10  2  0     0  0
 30 32  1  0     0  0
 11  9  1  0     0  0
 31 29  2  0     0  0
 44 41  2  0     0  0
 43 40  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.18708664335715

><pIC50 value against TTDS00247>
5.44369749923271

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   -0.2391  -25.3402    0.0000 N   0  0
   -0.2403  -26.1683    0.0000 C   0  0
    0.4751  -26.5816    0.0000 N   0  0
    0.4733  -24.9271    0.0000 C   0  0
    1.1894  -25.3366    0.0000 C   0  0
    1.1897  -26.1683    0.0000 C   0  0
    1.9828  -26.4230    0.0000 N   0  0
    2.4697  -25.7521    0.0000 N   0  0
    1.9804  -25.0793    0.0000 C   0  0
    2.3909  -24.3655    0.0000 C   0  0
    3.2179  -24.3653    0.0000 C   0  0
    2.3849  -22.9391    0.0000 N   0  0
    1.9772  -23.6548    0.0000 C   0  0
    0.4709  -24.1013    0.0000 N   0  0
    2.4046  -27.1329    0.0000 C   0  0
    2.0008  -27.8531    0.0000 C   0  0
    3.2304  -27.1225    0.0000 C   0  0
    3.2151  -22.9358    0.0000 C   0  0
    3.6259  -23.6512    0.0000 C   0  0
    4.4331  -23.4816    0.0000 C   0  0
    4.5214  -22.6614    0.0000 C   0  0
    3.7686  -22.3242    0.0000 N   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDR00538>
6.42021640338319

><pIC50 value against TTDS00247>
7.69897000433602

$$$$

  CDK    9/16/09,10:7

 28 31  0  0  0  0  0  0  0  0999 V2000
   13.5191   -9.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5179  -10.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300  -10.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2280   -8.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9455   -9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9461  -10.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364  -10.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2243   -9.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7355   -8.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9871   -8.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7945   -8.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0487   -7.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967   -6.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6870   -6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4365   -7.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2242   -8.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9917  -11.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4385  -11.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6906  -12.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4963  -12.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0496  -12.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7971  -11.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8549   -7.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7485  -13.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5541  -13.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8063  -14.4243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1076  -13.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1094   -6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 23 28  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.45593195564972

><pIC50 value against TTDS00247>
7.7

$$$$

  CDK    9/16/09,10:7

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.1872  -16.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860  -17.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982  -17.4630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962  -15.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138  -16.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143  -17.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047  -17.3067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927  -16.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038  -15.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555  -15.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629  -15.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172  -14.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651  -13.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554  -13.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048  -14.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587  -18.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058  -18.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604  -19.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675  -19.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195  -19.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620  -18.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924  -14.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265  -19.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7844  -19.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.22184874961636

><pIC50 value against TTDS00247>
7.2

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   14.9557    1.0999    0.0000 N   0  0
   14.9545    0.2727    0.0000 C   0  0
   15.6694   -0.1402    0.0000 N   0  0
   15.6676    1.5127    0.0000 C   0  0
   16.3828    1.1036    0.0000 C   0  0
   16.3831    0.2726    0.0000 C   0  0
   17.1736    0.0160    0.0000 N   0  0
   17.6618    0.6884    0.0000 N   0  0
   17.1731    1.3606    0.0000 C   0  0
   17.5832    2.0736    0.0000 C   0  0
   18.4093    2.0739    0.0000 C   0  0
   18.8202    2.7883    0.0000 C   0  0
   18.4064    3.5029    0.0000 C   0  0
   17.5771    3.4986    0.0000 C   0  0
   17.1699    2.7837    0.0000 C   0  0
   15.6651    2.3376    0.0000 N   0  0
   19.6452    2.7895    0.0000 O   0  0
   17.1608    4.2136    0.0000 Br  0  0
   17.4286   -0.7684    0.0000 C   0  0
   16.8768   -1.3817    0.0000 C   0  0
   18.2356   -0.9397    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 14 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDR00538>
6.60380065290426

><pIC50 value against TTDS00247>
7.50863830616573

$$$$

  CDK    9/16/09,10:7

 26 29  0  0  0  0  0  0  0  0999 V2000
   13.7295  -15.9836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7281  -16.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404  -17.2228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4384  -15.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1559  -15.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1564  -16.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9466  -17.0665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4345  -16.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9457  -15.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1974  -14.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0048  -14.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2591  -13.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7069  -13.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8973  -13.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6468  -14.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007  -17.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6478  -18.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9024  -19.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7094  -19.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2614  -18.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0039  -18.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4346  -14.7471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0652  -13.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6167  -14.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0681  -18.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3262  -19.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 20 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.09691001300806

><pIC50 value against TTDS00247>
7.2

$$$$

          11280715222D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9417   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 13  1  0     0  0
 17 18  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
 24 22  1  0     0  0
  2  5  1  0     0  0
 11  7  1  0     0  0
 19 17  2  0     0  0
 16 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.22184874961636

><pIC50 value against TTDS00247>
5.06803388527183

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16 21  1  0     0  0
 17 16  1  0     0  0
 18 15  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 24  2  0     0  0
 24 12  1  0     0  0
 25 23  1  0     0  0
  5  6  2  0     0  0
 22 16  2  0     0  0
  7 11  1  0     0  0
 15 25  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.30102999566398

><pIC50 value against TTDS00247>
5.61978875828839

$$$$

  CDK    9/16/09,10:7

 27 30  0  0  0  0  0  0  0  0999 V2000
    9.8832  -24.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819  -25.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5941  -25.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5922  -23.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3096  -24.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3101  -25.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1003  -25.3118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5882  -24.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994  -23.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3510  -23.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1585  -23.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4127  -22.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8606  -21.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0510  -21.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8005  -22.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3543  -26.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8015  -26.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0561  -27.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8631  -27.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4150  -27.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1576  -26.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5883  -22.9924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1192  -28.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9257  -28.6108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1819  -29.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9883  -29.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5386  -28.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.85387196432176

><pIC50 value against TTDS00247>
7.5

$$$$

          11280715262D 1   1.00000     0.00000     0

 38 45  0     1  0            999 V2000
    6.7167   -5.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0667   -4.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1292   -4.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -5.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -6.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5250   -1.8417    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7667   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -6.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6500   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -7.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4292   -6.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -5.4625    0.0000 H   0  0  0  0  0  0           0  0  0
    5.1042   -1.1250    0.0000 H   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  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16  1  1  0     0  0
 17 11  1  0     0  0
 18 14  2  0     0  0
 19 15  2  0     0  0
 20 21  1  0     0  0
 21 16  1  0     0  0
 22 12  2  0     0  0
  1 23  1  6     0  0
 24 17  1  0     0  0
 21 25  1  1     0  0
 16 26  1  1     0  0
 27 15  1  0     0  0
 28 14  1  0     0  0
 29 18  1  0     0  0
 30 19  1  0     0  0
 31 25  1  0     0  0
 32 26  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
 35 36  1  0     0  0
 36 27  2  0     0  0
  7 37  1  6     0  0
 17 38  1  1     0  0
  7 20  1  0     0  0
 18  9  1  0     0  0
  3  5  1  0     0  0
 10 19  1  0     0  0
 34 29  2  0     0  0
 10 11  2  0     0  0
 13 17  1  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.58502665202918

><pIC50 value against TTDS00247>
5.74472749489669

$$$$

  SciTegic01161211242D

 34 37  0  0  0  0            999 V2000
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 N   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    1.7138   -1.2033    0.0000 C   0  0
    2.5889    0.0182    0.0000 N   0  0
    1.7138    1.2033    0.0000 C   0  0
    0.2917    0.7475    0.0000 N   0  0
    0.2917   -0.7475    0.0000 C   0  0
   -0.9982    3.0140    0.0000 C   0  0
   -0.9971   -3.0138    0.0000 N   0  0
   -2.2935   -3.7700    0.0000 C   0  0
   -2.2901   -5.2700    0.0000 C   0  0
   -3.5873   -6.0231    0.0000 C   0  0
   -4.8881   -5.2761    0.0000 C   0  0
   -4.8917   -3.7761    0.0000 C   0  0
   -3.5944   -3.0231    0.0000 C   0  0
   -1.2494   -5.8675    0.0000 C   0  0
   -3.5973   -1.8231    0.0000 C   0  0
    0.2977    3.7689    0.0000 C   0  0
    0.2918    5.2689    0.0000 C   0  0
   -1.0102    6.0138    0.0000 C   0  0
   -2.3063    5.2587    0.0000 C   0  0
   -2.3004    3.7588    0.0000 C   0  0
   -1.0191    7.5146    0.0000 O   0  0
   -2.3229    8.2581    0.0000 C   0  0
   -2.3318    9.7589    0.0000 C   0  0
   -3.6338   10.5039    0.0000 C   0  0
   -3.6397   12.0039    0.0000 N   0  0
   -2.3436   12.7590    0.0000 C   0  0
   -1.0416   12.0141    0.0000 C   0  0
   -1.0357   10.5141    0.0000 C   0  0
   -4.6812   12.5998    0.0000 C   0  0
    5.0889    3.3680    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  1  8  1  0
  7  8  1  0
  4  9  1  0
  5  9  2  0
  8  9  1  0
  1 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 12 17  1  0
 16 17  2  0
 13 18  1  0
 17 19  1  0
 10 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 10 24  1  0
 23 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27 32  1  0
 31 32  1  0
 29 33  1  0
M  END

><pIC50 value against TTDR00538>
5.56383735295924

><pIC50 value against TTDS00247>
7.69897000433602

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
    0.7277   -6.0583    0.0000 N   0  0
    0.7266   -6.8857    0.0000 C   0  0
    1.4414   -7.2985    0.0000 N   0  0
    1.4396   -5.6455    0.0000 C   0  0
    2.1550   -6.0547    0.0000 C   0  0
    2.1552   -6.8857    0.0000 C   0  0
    2.9477   -7.1401    0.0000 N   0  0
    3.4340   -6.4698    0.0000 N   0  0
    2.9453   -5.7977    0.0000 C   0  0
    3.3554   -5.0845    0.0000 C   0  0
    4.1815   -5.0842    0.0000 C   0  0
    3.3493   -3.6594    0.0000 C   0  0
    2.9420   -4.3744    0.0000 C   0  0
    1.4371   -4.8205    0.0000 N   0  0
    4.1788   -3.6561    0.0000 C   0  0
    4.5891   -4.3708    0.0000 C   0  0
    5.3957   -4.2014    0.0000 C   0  0
    5.4838   -3.3820    0.0000 C   0  0
    4.7327   -3.0441    0.0000 O   0  0
    3.2072   -7.9262    0.0000 C   0  0
    2.7238   -8.5947    0.0000 C   0  0
    3.2101   -9.2611    0.0000 C   0  0
    3.9942   -9.0045    0.0000 C   0  0
    3.9924   -8.1795    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDR00538>
6.24033215531037

><pIC50 value against TTDS00247>
6.85387196432176

$$$$

  Mrv0541 04051115152D          

 24 27  0  0  0  0            999 V2000
    0.1175    3.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    3.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    2.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    1.5515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    0.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    1.7090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -0.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -0.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401   -1.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -2.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -3.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   -1.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -2.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 14  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
M  END

><pIC50 value against TTDR00538>
5.63827216398241

><pIC50 value against TTDS00247>
6.76955107862173

$$$$

  SciTegic01161211273D

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

><pIC50 value against TTDR00538>
5.88605664769316

><pIC50 value against TTDS00247>
5.82390874094432

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   14.0694   -5.2541    0.0000 N   0  0
   14.0682   -6.0815    0.0000 C   0  0
   14.7831   -6.4944    0.0000 N   0  0
   14.7813   -4.8414    0.0000 C   0  0
   15.4966   -5.2505    0.0000 C   0  0
   15.4969   -6.0815    0.0000 C   0  0
   16.2874   -6.3381    0.0000 N   0  0
   16.7757   -5.6656    0.0000 N   0  0
   16.2869   -4.9935    0.0000 C   0  0
   16.6971   -4.2803    0.0000 C   0  0
   17.5232   -4.2801    0.0000 C   0  0
   17.9342   -3.5656    0.0000 C   0  0
   17.5203   -2.8510    0.0000 C   0  0
   16.6910   -2.8553    0.0000 C   0  0
   16.2837   -3.5703    0.0000 C   0  0
   14.7788   -4.0164    0.0000 N   0  0
   17.9304   -2.1352    0.0000 Br  0  0
   18.7592   -3.5644    0.0000 O   0  0
   16.5425   -7.1227    0.0000 C   0  0
   16.1682   -7.8556    0.0000 C   0  0
   16.9034   -8.2299    0.0000 C   0  0
   17.2778   -7.4948    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
 19 20  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 20 21  1  0
 21 22  1  0
 22 19  1  0
M  END

><pIC50 value against TTDR00538>
6.48945498979339

><pIC50 value against TTDS00247>
8.02227639471115

$$$$

          11280715072D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    3.1375   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -6.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -6.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7042   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -6.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8417   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -5.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -7.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5750   -7.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4375   -6.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -3.4667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5625   -5.9292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.2667   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -7.5792    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  5  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  4  2  0     0  0
 11  6  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
 21 23  1  0     0  0
 22 14  1  0     0  0
 23 15  2  0     0  0
 24 17  1  0     0  0
 25 24  1  0     0  0
  9  8  2  0     0  0
 22 21  2  0     0  0
 12 10  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.86646109162978

><pIC50 value against TTDS00247>
7.11350927482752

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   22.2376   -8.8797    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2364   -9.7071    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9512  -10.1201    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9494   -8.4670    0.0000 C   0  0  0  0  0  0           0  0  0
   23.6649   -8.8761    0.0000 C   0  0  0  0  0  0           0  0  0
   23.6657   -9.7029    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3810  -10.1140    0.0000 N   0  0  0  0  0  0           0  0  0
   25.0961   -9.6991    0.0000 C   0  0  0  0  0  0           0  0  0
   25.0913   -8.8692    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3753   -8.4619    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3710   -7.6369    0.0000 N   0  0  0  0  0  0           0  0  0
   25.8008   -8.4516    0.0000 C   0  0  0  0  0  0           0  0  0
   26.5129   -8.0346    0.0000 N   0  0  0  0  0  0           0  0  0
   25.0833   -7.2206    0.0000 C   0  0  2  0  0  0           0  0  0
   25.9056   -7.2170    0.0000 C   0  0  0  0  0  0           0  0  0
   25.4893   -6.5047    0.0000 C   0  0  1  0  0  0           0  0  0
   25.4840   -5.6797    0.0000 C   0  0  0  0  0  0           0  0  0
   26.2010   -5.2614    0.0000 C   0  0  0  0  0  0           0  0  0
   26.1961   -4.4372    0.0000 C   0  0  0  0  0  0           0  0  0
   25.4784   -4.0285    0.0000 C   0  0  0  0  0  0           0  0  0
   24.7642   -4.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   24.7727   -5.2730    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5229   -8.4674    0.0000 O   0  0  0  0  0  0           0  0  0
   21.5227   -7.6423    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5215  -10.1191    0.0000 O   0  0  0  0  0  0           0  0  0
   20.8074   -9.7060    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0925  -10.1180    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3783   -9.7048    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6634  -10.1169    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9528   -9.7028    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2384  -10.1142    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2373  -10.9401    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9565  -11.3531    0.0000 N   0  0  0  0  0  0           0  0  0
   18.6679  -10.9393    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
  2 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 14 11  1  1     0  0
 29 30  2  0     0  0
 15 14  1  0     0  0
 30 31  1  0     0  0
 16 15  1  0     0  0
 31 32  2  0     0  0
 14 16  1  0     0  0
 32 33  1  0     0  0
  6  7  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.7619538968712

><pIC50 value against TTDS00247>
7.30980391997149

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   13.2944    0.2584    0.0000 N   0  0
   13.2932   -0.5690    0.0000 C   0  0
   14.0081   -0.9819    0.0000 N   0  0
   14.0063    0.6711    0.0000 C   0  0
   14.7216    0.2620    0.0000 C   0  0
   14.7219   -0.5690    0.0000 C   0  0
   15.5143   -0.8234    0.0000 N   0  0
   16.0007   -0.1531    0.0000 N   0  0
   15.5119    0.5190    0.0000 C   0  0
   15.9221    1.2322    0.0000 C   0  0
   16.7482    1.2324    0.0000 C   0  0
   15.9160    2.6572    0.0000 C   0  0
   15.5087    1.9422    0.0000 C   0  0
   14.0038    1.4961    0.0000 N   0  0
   16.7440    2.6620    0.0000 C   0  0
   17.1558    1.9458    0.0000 C   0  0
   17.9800    1.9454    0.0000 C   0  0
   18.3934    2.6604    0.0000 N   0  0
   17.9766    3.3772    0.0000 C   0  0
   17.1537    3.3741    0.0000 N   0  0
   15.9358   -1.5327    0.0000 C   0  0
   15.5322   -2.2522    0.0000 C   0  0
   16.7607   -1.5223    0.0000 C   0  0
   18.3921    1.2307    0.0000 O   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 17 24  2  0
M  END

><pIC50 value against TTDR00538>
5.13076828026902

><pIC50 value against TTDS00247>
6.88272870434424

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    0.3069    0.8917    0.0000 N   0  0
    0.3057    0.0643    0.0000 C   0  0
    1.0206   -0.3485    0.0000 N   0  0
    1.0188    1.3045    0.0000 C   0  0
    1.7341    0.8953    0.0000 C   0  0
    1.7344    0.0643    0.0000 C   0  0
    2.5249   -0.1923    0.0000 N   0  0
    3.0132    0.4802    0.0000 N   0  0
    2.5244    1.1523    0.0000 C   0  0
    2.9346    1.8655    0.0000 C   0  0
    3.7607    1.8658    0.0000 C   0  0
    4.1717    2.5802    0.0000 C   0  0
    3.7578    3.2948    0.0000 C   0  0
    2.9285    3.2906    0.0000 C   0  0
    2.5212    2.5756    0.0000 C   0  0
    1.0163    2.1295    0.0000 N   0  0
    4.1679    4.0143    0.0000 F   0  0
    4.9967    2.5814    0.0000 O   0  0
    2.7795   -0.9810    0.0000 C   0  0  2  0  0  0
    2.2948   -1.6486    0.0000 C   0  0
    2.7799   -2.3159    0.0000 C   0  0
    3.5645   -2.0607    0.0000 O   0  0
    3.5641   -1.2357    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  1
M  END

><pIC50 value against TTDR00538>
5.58502665202918

><pIC50 value against TTDS00247>
7.50863830616573

$$$$

          11280715342D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    3.3917   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -8.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9042   -8.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1167   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -8.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -7.8542    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2167   -7.8542    0.0000 S   0  0  0  0  0  0           0  0  0
    3.1500   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2875   -4.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4000   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -8.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -7.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -8.2625    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11 12  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 15  2  0     0  0
 18 16  2  0     0  0
 19 13  1  0     0  0
 20 14  1  0     0  0
 21 16  1  0     0  0
 22 15  1  0     0  0
 23  7  2  0     0  0
 24  8  1  0     0  0
 25 10  1  0     0  0
 26  9  2  0     0  0
 27 21  1  0     0  0
 28 22  1  0     0  0
 29 24  2  0     0  0
 30 23  1  0     0  0
 31 26  1  0     0  0
 32 25  2  0     0  0
  9  7  1  0     0  0
 31 30  2  0     0  0
 10  8  2  0     0  0
 29 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.0268721464003

><pIC50 value against TTDS00247>
6.1249387366083

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    6.5861  -25.3416    0.0000 N   0  0
    6.5849  -26.1690    0.0000 C   0  0
    7.2997  -26.5819    0.0000 N   0  0
    7.2979  -24.9289    0.0000 C   0  0
    8.0133  -25.3380    0.0000 C   0  0
    8.0136  -26.1690    0.0000 C   0  0
    8.8048  -26.4239    0.0000 N   0  0
    9.2924  -25.7531    0.0000 N   0  0
    8.8036  -25.0810    0.0000 C   0  0
    9.2137  -24.3678    0.0000 C   0  0
   10.0399  -24.3676    0.0000 C   0  0
   10.4509  -23.6531    0.0000 C   0  0
   10.0369  -22.9385    0.0000 C   0  0
    9.2077  -22.9428    0.0000 C   0  0
    8.8004  -23.6578    0.0000 C   0  0
    7.2955  -24.1039    0.0000 N   0  0
    9.2162  -27.1390    0.0000 C   0  0
    8.8026  -27.8529    0.0000 C   0  0
   10.0412  -27.1403    0.0000 C   0  0
   11.2759  -23.6519    0.0000 C   0  0
   11.6873  -22.9369    0.0000 C   0  0
   11.6894  -24.3658    0.0000 O   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
M  END

><pIC50 value against TTDR00538>
5.55284196865778

><pIC50 value against TTDS00247>
5.46852108295775

$$$$

  CDK    9/16/09,9:48

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.0365  -25.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377  -26.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280  -26.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300  -24.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151  -25.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114  -26.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111  -25.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938  -24.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338  -23.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481  -24.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147  -26.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986  -26.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320  -26.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974  -27.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767  -27.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061  -27.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306  -28.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549  -28.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340  -28.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498  -29.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193  -25.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981  -26.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932  -29.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 15  1  0  0  0  0 
 14 13  1  0  0  0  0 
 13 11  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
  5  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 12  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11  7  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  5  4  2  0  0  0  0 
 17 20  1  0  0  0  0 
  4  9  1  0  0  0  0 
 11 21  1  1  0  0  0 
  4  1  1  0  0  0  0 
 12 22  1  1  0  0  0 
  1 10  1  0  0  0  0 
 18 23  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.46852108295775

><pIC50 value against TTDS00247>
6.35654732351381

$$$$

  CDK    9/16/09,10:7

 24 27  0  0  0  0  0  0  0  0999 V2000
   -4.7546  -16.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559  -16.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436  -17.2569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456  -15.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281  -16.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276  -16.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372  -17.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493  -16.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381  -15.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864  -14.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789  -14.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247  -14.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768  -13.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866  -13.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371  -14.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831  -17.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360  -18.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815  -19.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743  -19.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223  -18.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799  -18.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0495  -14.7809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304  -17.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236  -17.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.95860731484178

><pIC50 value against TTDS00247>
6.5

$$$$

  SciTegic12131016252D

 20 23  0  0  0  0            999 V2000
    0.1821  -15.0162    0.0000 N   0  0
    0.1809  -15.8444    0.0000 C   0  0
    0.8966  -16.2577    0.0000 N   0  0
    0.8947  -14.6029    0.0000 C   0  0
    1.6108  -15.0125    0.0000 C   0  0
    1.6111  -15.8445    0.0000 C   0  0
    2.4044  -16.0991    0.0000 N   0  0
    2.8913  -15.4281    0.0000 N   0  0
    2.4020  -14.7552    0.0000 C   0  0
    2.8126  -14.0413    0.0000 C   0  0
    3.6396  -14.0410    0.0000 C   0  0
    2.8065  -12.6147    0.0000 C   0  0
    2.3988  -13.3305    0.0000 C   0  0
    0.8923  -13.7770    0.0000 N   0  0
    2.8263  -16.8091    0.0000 C   0  0
    3.6369  -12.6114    0.0000 C   0  0
    4.0477  -13.3269    0.0000 C   0  0
    4.8551  -13.1573    0.0000 N   0  0
    4.9433  -12.3369    0.0000 C   0  0
    4.1904  -11.9996    0.0000 C   0  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 17  1  0
 16 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
 16 17  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
M  END

><pIC50 value against TTDR00538>
5.53760200210104

><pIC50 value against TTDS00247>
6.60205999132796

$$$$

  SciTegic12131016252D

 26 28  0  0  0  0            999 V2000
    1.0652  -25.3583    0.0000 N   0  0
    1.0641  -26.1857    0.0000 C   0  0
    1.7789  -26.5985    0.0000 N   0  0
    1.7771  -24.9455    0.0000 C   0  0
    2.4925  -25.3547    0.0000 C   0  0
    2.4927  -26.1857    0.0000 C   0  0
    3.2840  -26.4406    0.0000 N   0  0
    3.7715  -25.7698    0.0000 N   0  0
    3.2828  -25.0977    0.0000 C   0  0
    3.6929  -24.3845    0.0000 C   0  0
    4.5190  -24.3842    0.0000 C   0  0
    4.9300  -23.6698    0.0000 C   0  0
    4.5161  -22.9552    0.0000 C   0  0
    3.6868  -22.9594    0.0000 C   0  0
    3.2795  -23.6744    0.0000 C   0  0
    1.7746  -24.1205    0.0000 N   0  0
    3.6954  -27.1557    0.0000 C   0  0
    3.2818  -27.8695    0.0000 C   0  0
    4.5204  -27.1570    0.0000 C   0  0
    4.9263  -22.2393    0.0000 N   0  0
    5.7550  -23.6686    0.0000 O   0  0
    6.1686  -24.3825    0.0000 C   0  0
    5.7512  -22.2366    0.0000 C   0  0
    6.1661  -22.9497    0.0000 C   0  0
    6.1614  -21.5208    0.0000 C   0  0
    6.9864  -21.5181    0.0000 O   0  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 20 23  1  0
 23 24  1  0
 11 12  1  0
 23 25  1  0
  2  3  1  0
 25 26  1  0
M  END

><pIC50 value against TTDR00538>
5.27408836770495

><pIC50 value against TTDS00247>
6.4672456210075

$$$$

  CDK    9/16/09,10:7

 27 30  0  0  0  0  0  0  0  0999 V2000
   -5.2898    1.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -0.2181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810    1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -0.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    3.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    3.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725    2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848    2.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126   -2.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594   -1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541    3.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604   -3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548   -3.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026   -4.1590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -2.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 27  2  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.76955107862173

><pIC50 value against TTDS00247>
9

$$$$

          11280715362D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.4167   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -6.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1417   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -6.7667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2417   -6.0542    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9000   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -4.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6250   -4.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -7.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14  1  1  0     0  0
 15 10  2  0     0  0
 16  9  2  0     0  0
 17 10  1  0     0  0
 18  9  1  0     0  0
 19  7  2  0     0  0
 20  8  1  0     0  0
 21 12  1  0     0  0
 22 11  2  0     0  0
 23 17  1  0     0  0
 24 18  1  0     0  0
 25 20  2  0     0  0
 26 19  1  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
  7 11  1  0     0  0
 26 27  2  0     0  0
  8 12  2  0     0  0
 28 25  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.21467016498923

><pIC50 value against TTDS00247>
5.10237290870956

$$$$

          11280714442D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    6.0292   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -7.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4542   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -7.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -6.3875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1917   -7.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4542   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  5  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  6  2  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13  8  2  0     0  0
 14  6  1  0     0  0
 15 13  1  0     0  0
 16 15  1  0     0  0
 17 12  1  0     0  0
 18  8  1  0     0  0
 19 18  2  0     0  0
 20 19  1  0     0  0
  4  7  1  0     0  0
 12  9  2  0     0  0
 15 20  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.09691001300806

><pIC50 value against TTDS00247>
5.09691001300806

$$$$

  SciTegic12131016252D

 27 30  0  0  0  0            999 V2000
    0.0736   -5.3083    0.0000 N   0  0
    0.0724   -6.1357    0.0000 C   0  0
    0.7872   -6.5485    0.0000 N   0  0
    0.7854   -4.8955    0.0000 C   0  0
    1.5008   -5.3047    0.0000 C   0  0
    1.5011   -6.1357    0.0000 C   0  0
    2.2923   -6.3906    0.0000 N   0  0
    2.7799   -5.7198    0.0000 N   0  0
    2.2911   -5.0477    0.0000 C   0  0
    2.7012   -4.3345    0.0000 C   0  0
    3.5274   -4.3342    0.0000 C   0  0
    3.9384   -3.6198    0.0000 C   0  0
    3.5244   -2.9052    0.0000 C   0  0
    2.6952   -2.9094    0.0000 C   0  0
    2.2879   -3.6244    0.0000 C   0  0
    0.7830   -4.0705    0.0000 N   0  0
    2.7037   -7.1057    0.0000 C   0  0
    2.2901   -7.8195    0.0000 C   0  0
    3.5287   -7.1070    0.0000 C   0  0
    4.7634   -3.6186    0.0000 C   0  0
    5.1769   -4.3325    0.0000 O   0  0
    5.1748   -2.9035    0.0000 N   0  0
    5.9998   -2.9023    0.0000 C   0  0
    6.4852   -3.5639    0.0000 S   0  0
    7.2694   -3.3079    0.0000 C   0  0
    7.2682   -2.4828    0.0000 C   0  0
    6.4832   -2.2291    0.0000 N   0  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 20 21  2  0
  5  6  1  0
 20 22  1  0
 10 11  2  0
 22 23  1  0
 23 24  1  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
M  END

><pIC50 value against TTDR00538>
6.23732143627256

><pIC50 value against TTDS00247>
5.49485002168009

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    6.9527  -12.0250    0.0000 N   0  0
    6.9516  -12.8523    0.0000 C   0  0
    7.6664  -13.2652    0.0000 N   0  0
    7.6646  -11.6122    0.0000 C   0  0
    8.3800  -12.0213    0.0000 C   0  0
    8.3802  -12.8524    0.0000 C   0  0
    9.1707  -13.1082    0.0000 N   0  0
    9.6590  -12.4365    0.0000 N   0  0
    9.1703  -11.7643    0.0000 C   0  0
    9.5804  -11.0512    0.0000 C   0  0
   10.4065  -11.0509    0.0000 C   0  0
   10.8175  -10.3365    0.0000 C   0  0
   10.4036   -9.6218    0.0000 C   0  0
    9.5743   -9.6261    0.0000 C   0  0
    9.1670  -10.3411    0.0000 C   0  0
    7.6621  -10.7872    0.0000 N   0  0
   10.8138   -8.9060    0.0000 Cl  0  0
   11.6425  -10.3353    0.0000 O   0  0
    9.4255  -13.8911    0.0000 C   0  0
    9.0513  -14.6264    0.0000 C   0  0
    9.7866  -15.0006    0.0000 C   0  0
   10.1608  -14.2653    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 20 21  1  0
 21 22  1  0
 22 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDR00538>
5.93930215964639

><pIC50 value against TTDS00247>
7.95860731484177

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   -5.8407    1.3180    0.0000 N   0  0
   -5.8418    0.4898    0.0000 C   0  0
   -5.1263    0.0766    0.0000 N   0  0
   -5.1281    1.7313    0.0000 C   0  0
   -4.4120    1.3216    0.0000 C   0  0
   -4.4118    0.4898    0.0000 C   0  0
   -3.6185    0.2351    0.0000 N   0  0
   -3.1317    0.9061    0.0000 N   0  0
   -3.6209    1.5789    0.0000 C   0  0
   -3.2104    2.2928    0.0000 C   0  0
   -3.2165    3.7194    0.0000 C   0  0
   -3.6242    3.0037    0.0000 C   0  0
   -5.1306    2.5571    0.0000 N   0  0
   -3.1966   -0.4748    0.0000 C   0  0
   -2.3861    3.7227    0.0000 C   0  0
   -3.6006   -1.1951    0.0000 C   0  0
   -2.3709   -0.4645    0.0000 C   0  0
   -1.9754    3.0073    0.0000 C   0  0
   -2.3813    2.2949    0.0000 C   0  0
   -1.8293    1.6887    0.0000 C   0  0
   -1.0821    2.0264    0.0000 C   0  0
   -1.1725    2.8413    0.0000 N   0  0
  5  6  1  0
 15 11  1  0
 11 12  2  0
 12 10  1  0
  9 10  1  0
  2  3  1  0
  4 13  1  0
  3  6  2  0
  7 14  1  0
 15 18  2  0
  1  2  2  0
  5  4  2  0
 14 16  1  0
  6  7  1  0
 14 17  1  0
 18 19  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
 10 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDR00538>
5.33724216831843

><pIC50 value against TTDS00247>
7.43179827593301

$$$$

  SciTegic12131016252D

 25 29  0  0  0  0            999 V2000
    1.0362    0.7335    0.0000 N   0  0
    1.0350   -0.0940    0.0000 C   0  0
    1.7498   -0.5069    0.0000 N   0  0
    1.7480    1.1462    0.0000 C   0  0
    2.4635    0.7371    0.0000 C   0  0
    2.4638   -0.0940    0.0000 C   0  0
    3.2563   -0.3484    0.0000 N   0  0
    3.7427    0.3219    0.0000 N   0  0
    3.2539    0.9941    0.0000 C   0  0
    3.6640    1.7073    0.0000 C   0  0
    4.4902    1.7075    0.0000 C   0  0
    3.6580    3.1324    0.0000 C   0  0
    3.2507    2.4174    0.0000 C   0  0
    1.7456    1.9713    0.0000 N   0  0
    4.4874    3.1357    0.0000 C   0  0
    4.8979    2.4210    0.0000 C   0  0
    5.7044    2.5904    0.0000 C   0  0
    5.7926    3.4100    0.0000 C   0  0
    5.0405    3.7469    0.0000 N   0  0
    3.5159   -1.1346    0.0000 C   0  0
    3.0323   -1.8031    0.0000 C   0  0
    3.5187   -2.4696    0.0000 C   0  0
    4.3028   -2.2130    0.0000 C   0  0
    4.3010   -1.3880    0.0000 C   0  0
    4.8709    4.5544    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
 19 25  1  0
M  END

><pIC50 value against TTDR00538>
6.26841123481326

><pIC50 value against TTDS00247>
6.67571754470231

$$$$

  SciTegic11141214522D

 31 34  0  0  0  0            999 V2000
   -3.8862    0.7869    0.0000 C   0  0
   -4.6007    1.1994    0.0000 C   0  0
   -5.3152    0.7869    0.0000 O   0  0
   -5.3152   -0.0381    0.0000 C   0  0
   -4.6007   -0.4506    0.0000 C   0  0
   -3.8862   -0.0381    0.0000 N   0  0
   -3.1718   -0.4506    0.0000 C   0  0
   -2.4573   -0.0381    0.0000 C   0  0
   -1.7428   -0.4506    0.0000 C   0  0
   -1.0284   -0.0381    0.0000 O   0  0
   -0.3139   -0.4506    0.0000 C   0  0
   -0.3139   -1.2756    0.0000 C   0  0
    0.4006   -1.6881    0.0000 C   0  0
   -1.0284   -1.6881    0.0000 O   0  0
   -1.0284   -2.5131    0.0000 C   0  0
    0.4006   -0.0381    0.0000 C   0  0
    1.1150   -0.4506    0.0000 C   0  0
    1.1150   -1.2756    0.0000 C   0  0
    1.8295   -1.6881    0.0000 N   0  0
    2.5440   -1.2756    0.0000 C   0  0
    2.5440   -0.4506    0.0000 N   0  0
    1.8295   -0.0381    0.0000 C   0  0
    1.8295    0.7869    0.0000 N   0  0
    2.5440    1.1994    0.0000 C   0  0
    3.2585    0.7869    0.0000 C   0  0
    3.9729    1.1994    0.0000 C   0  0
    4.6874    0.7869    0.0000 Cl  0  0
    3.9729    2.0244    0.0000 C   0  0
    4.6874    2.4369    0.0000 F   0  0
    3.2585    2.4369    0.0000 C   0  0
    2.5440    2.0244    0.0000 C   0  0
  2  1  1  0
  1  6  1  0
  2  3  1  0
  4  3  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  0
  8  7  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  0
 12 11  2  0
 16 11  1  0
 13 12  1  0
 12 14  1  0
 18 13  2  0
 15 14  1  0
 17 16  2  0
 18 17  1  0
 17 22  1  0
 18 19  1  0
 20 19  2  0
 20 21  1  0
 22 21  2  0
 22 23  1  0
 24 23  1  0
 25 24  2  0
 31 24  1  0
 25 26  1  0
 26 27  1  0
 28 26  2  0
 28 29  1  0
 30 28  1  0
 30 31  2  0
M  END

><pIC50 value against TTDR00538>
9.39794000867204

><pIC50 value against TTDS00247>
5.95860731484178

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    6.7402  -25.4291    0.0000 N   0  0
    6.7391  -26.2565    0.0000 C   0  0
    7.4539  -26.6694    0.0000 N   0  0
    7.4521  -25.0164    0.0000 C   0  0
    8.1675  -25.4255    0.0000 C   0  0
    8.1677  -26.2565    0.0000 C   0  0
    8.9582  -26.5131    0.0000 N   0  0
    9.4465  -25.8406    0.0000 N   0  0
    8.9578  -25.1685    0.0000 C   0  0
    9.3679  -24.4553    0.0000 C   0  0
   10.1940  -24.4551    0.0000 C   0  0
   10.6050  -23.7406    0.0000 C   0  0
   10.1911  -23.0260    0.0000 C   0  0
    9.3618  -23.0303    0.0000 C   0  0
    8.9545  -23.7453    0.0000 C   0  0
    7.4496  -24.1914    0.0000 N   0  0
   11.4300  -23.7394    0.0000 O   0  0
   10.6072  -25.1692    0.0000 F   0  0
    9.2133  -27.2977    0.0000 C   0  0
    8.6615  -27.9109    0.0000 C   0  0
   10.0204  -27.4690    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 11 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDR00538>
5.4294570601181

><pIC50 value against TTDS00247>
7.60205999132796

$$$$

  SciTegic12101212172D

 36 39  0  0  0  0            999 V2000
    9.2187    1.5275    0.0000 C   0  0
    9.9257    1.9497    0.0000 N   0  0
    0.6754   -0.2874    0.0000 C   0  0
    0.7026   -1.1157    0.0000 N   0  0
    1.4295   -1.5006    0.0000 C   0  0
    2.1242   -1.0705    0.0000 C   0  0
    2.0986   -0.2444    0.0000 N   0  0
    1.3764    0.1482    0.0000 C   0  0
    0.0043   -1.5482    0.0000 C   0  0
    2.8010    0.1882    0.0000 C   0  0
    3.5290   -0.2011    0.0000 C   0  0
    4.2314    0.2355    0.0000 C   0  0
    4.9553   -0.1580    0.0000 O   0  0
    5.6665    0.2642    0.0000 C   0  0
    6.3815   -0.1471    0.0000 C   0  0
    6.3680    1.5016    0.0000 C   0  0
    5.6595    1.0790    0.0000 C   0  0
    4.9397    1.4872    0.0000 O   0  0
    4.2276    1.0645    0.0000 C   0  0
    7.0895    1.0945    0.0000 C   0  0
    7.0932    0.2726    0.0000 C   0  0
    7.8091   -0.1310    0.0000 N   0  0
    8.5138    0.2816    0.0000 C   0  0
    8.5074    1.1095    0.0000 C   0  0
    7.7912    1.5102    0.0000 C   0  0
    8.4958    2.7527    0.0000 C   0  0
    9.2141    2.3428    0.0000 C   0  0
    9.9241    2.7631    0.0000 C   0  0
    9.9152    3.5877    0.0000 C   0  0
    9.1926    3.9985    0.0000 C   0  0
    8.4852    3.5712    0.0000 C   0  0
    7.7653    3.9754    0.0000 Cl  0  0
   10.6440    2.3589    0.0000 O   0  0
   11.3513    2.7771    0.0000 C   0  0
   10.6264    4.0162    0.0000 Cl  0  0
    7.7842    2.3352    0.0000 N   0  0
  1  2  3  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 21  1  0
 20 16  1  0
 16 17  2  0
 17 14  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
 24  1  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 29 35  1  0
 25 36  1  0
 36 26  1  0
M  END

><pIC50 value against TTDR00538>
7.27572413039921

><pIC50 value against TTDS00247>
9

$$$$

          11280715202D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    4.6500   -5.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3625   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -5.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -4.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -5.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7875   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -9.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458  -10.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6500   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -5.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3625   -2.8625    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.0583   -9.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -9.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10 11  2  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 28  1  0     0  0
 17 16  2  0     0  0
 18  1  1  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23 26  2  0     0  0
 24 19  1  0     0  0
 25 19  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 29  1  0     0  0
 29 33  1  0     0  0
 30 31  1  0     0  0
 31 15  2  0     0  0
 32 14  1  0     0  0
 33 23  1  0     0  0
  7  6  1  0     0  0
  9 10  1  0     0  0
 30 32  2  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.09691001300806

><pIC50 value against TTDS00247>
7.49485002168009

$$$$

  SciTegic11081110012D

 42 45  0  0  0  0            999 V2000
   15.3027   -2.7583    0.0000 C   0  0
   15.3016   -3.5857    0.0000 C   0  0
   16.0164   -3.9985    0.0000 C   0  0
   16.7328   -3.5852    0.0000 C   0  0
   16.7300   -2.7547    0.0000 C   0  0
   16.0146   -2.3455    0.0000 C   0  0
   14.5798   -2.3293    0.0000 C   0  0
   16.0135   -1.5192    0.0000 C   0  0
   16.0154   -0.6952    0.0000 C   0  0
   16.0173    0.1298    0.0000 C   0  0
   17.4480   -3.9966    0.0000 C   0  0
   17.4492   -4.8216    0.0000 O   0  0
   18.1618   -3.5829    0.0000 N   0  0
   18.8769   -3.9943    0.0000 C   0  0
   18.8735   -4.8178    0.0000 C   0  0
   19.5878   -5.2291    0.0000 C   0  0
   20.3026   -4.8154    0.0000 C   0  0
   20.2986   -3.9861    0.0000 C   0  0
   19.5838   -3.5785    0.0000 C   0  0
   19.5887   -6.0541    0.0000 C   0  0
   18.8747   -6.4673    0.0000 F   0  0
   20.3036   -6.4658    0.0000 F   0  0
   19.5833   -6.8750    0.0000 F   0  0
   21.0183   -5.2258    0.0000 C   0  0
   21.7315   -4.8112    0.0000 N   0  0
   22.4430   -5.2245    0.0000 C   0  0
   23.1541   -4.8135    0.0000 C   0  0
   23.1560   -3.9881    0.0000 N   0  0
   22.4405   -3.5755    0.0000 C   0  0
   21.7231   -3.9882    0.0000 C   0  0
   23.8708   -3.5762    0.0000 C   0  0
   16.6867    0.6185    0.0000 C   0  0
   16.4336    1.4038    0.0000 N   0  0
   15.6085    1.4057    0.0000 C   0  0
   15.3519    0.6216    0.0000 N   0  0
   14.5660    0.3708    0.0000 C   0  0
   15.1251    2.0742    0.0000 C   0  0
   15.4623    2.8271    0.0000 N   0  0
   14.3044    1.9898    0.0000 O   0  0
   24.5850   -3.9894    0.0000 C   0  0
   25.2998   -3.5775    0.0000 O   0  0
   14.9789    3.4956    0.0000 C   0  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  1  0
  4 11  1  0
 20 23  1  0
  5  6  2  0
 17 24  1  0
 11 12  2  0
 24 25  1  0
 25 26  1  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 15  2  0
 28 31  1  0
 10 32  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 10  1  0
 35 36  1  0
 17 18  1  0
 34 37  1  0
  8  9  3  0
 37 38  1  0
 18 19  2  0
 37 39  2  0
 19 14  1  0
 31 40  1  0
  4  5  1  0
 40 41  1  0
 16 20  1  0
 38 42  1  0
M  END

><pIC50 value against TTDR00538>
6.1331221856625

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

  CDK    9/16/09,10:7

 20 23  0  0  0  0  0  0  0  0999 V2000
   -5.5151    0.7550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163   -0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046   -0.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891   -0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -0.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002    1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    1.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    1.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878    2.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    3.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    3.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990    2.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8104    1.9907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4173   -1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067   -1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 17  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.13667713987954

><pIC50 value against TTDS00247>
7

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   13.9611  -10.9250    0.0000 N   0  0
   13.9599  -11.7523    0.0000 C   0  0
   14.6747  -12.1652    0.0000 N   0  0
   14.6729  -10.5122    0.0000 C   0  0
   15.3883  -10.9213    0.0000 C   0  0
   15.3886  -11.7524    0.0000 C   0  0
   16.1791  -12.0082    0.0000 N   0  0
   16.6674  -11.3365    0.0000 N   0  0
   16.1786  -10.6643    0.0000 C   0  0
   16.5887   -9.9512    0.0000 C   0  0
   17.4149   -9.9509    0.0000 C   0  0
   17.8259   -9.2365    0.0000 C   0  0
   17.4119   -8.5218    0.0000 C   0  0
   16.5827   -8.5261    0.0000 C   0  0
   16.1754   -9.2411    0.0000 C   0  0
   14.6705   -9.6872    0.0000 N   0  0
   18.6509   -9.2353    0.0000 O   0  0
   17.8221   -7.8060    0.0000 O   0  0
   18.6471   -7.8033    0.0000 C   0  0
   16.4360  -12.7924    0.0000 C   0  0
   15.9514  -13.4601    0.0000 C   0  0
   16.4366  -14.1273    0.0000 C   0  0
   17.2212  -13.8720    0.0000 C   0  0
   17.2207  -13.0470    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDR00538>
6.35951856302958

><pIC50 value against TTDS00247>
8.20065945054642

$$$$

          11280715272D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
    7.0667   -9.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792  -10.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -9.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2875   -9.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375  -10.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -9.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -8.8250    0.0000 Se  0  0  0  0  0  0           0  0  0
    6.2417   -9.5375    0.0000 Se  0  0  0  0  0  0           0  0  0
    5.5625   -7.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -7.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -7.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2000   -6.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1417   -4.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1750   -5.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4500   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -8.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -9.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875  -10.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6375   -9.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5875  -10.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -9.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13 14  1  0     0  0
 14  1  1  0     0  0
 15  9  2  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18  9  1  0     0  0
 19 27  1  0     0  0
 20 28  1  0     0  0
 21 18  1  0     0  0
 22 17  1  0     0  0
 23  8  1  0     0  0
 24  7  1  0     0  0
 25 12  1  0     0  0
 26 11  1  0     0  0
 27 21  1  0     0  0
 28 22  1  0     0  0
 29 19  1  0     0  0
 30 20  1  0     0  0
 31 20  1  0     0  0
 32 19  1  0     0  0
 33 23  2  0     0  0
 34 24  2  0     0  0
 35 29  1  0     0  0
 36 31  1  0     0  0
 37 32  1  0     0  0
 38 30  1  0     0  0
 39 26  2  0     0  0
 40 25  2  0     0  0
 11  7  2  0     0  0
 39 34  1  0     0  0
 12  8  2  0     0  0
 40 33  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.33724216831843

><pIC50 value against TTDS00247>
5.44369749923271

$$$$

  CDK    9/16/09,10:7

 28 31  0  0  0  0  0  0  0  0999 V2000
   13.4641    1.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4629    0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1751   -0.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1731    1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8906    1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8911    0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6814    0.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1693    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6805    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9322    2.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7395    2.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9938    3.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4417    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6321    3.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3815    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1693    2.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9368   -0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3835   -1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6357   -2.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4414   -2.3334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9947   -1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7422   -0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7999    3.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6936   -3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4992   -3.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7514   -4.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0527   -2.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5569   -4.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 28  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.09691001300806

><pIC50 value against TTDS00247>
9

$$$$

  SciTegic10241210162D

 23 26  0  0  0  0            999 V2000
   -5.4905   -0.2170    0.0000 N   0  0
   -5.4917   -1.0459    0.0000 C   0  0
   -4.7755   -1.4595    0.0000 N   0  0
   -4.7773    0.1965    0.0000 C   0  0
   -4.0607   -0.2134    0.0000 C   0  0
   -4.0604   -1.0459    0.0000 C   0  0
   -3.2685   -1.3029    0.0000 N   0  0
   -2.7793   -0.6292    0.0000 N   0  0
   -3.2690    0.0441    0.0000 C   0  0
   -4.7798    1.0229    0.0000 N   0  0
   -3.0129   -2.0890    0.0000 C   0  0
   -3.5658   -2.7033    0.0000 C   0  0
   -2.2045   -2.2606    0.0000 C   0  0
   -3.0140    0.8287    0.0000 C   0  0
   -2.2074    0.9976    0.0000 C   0  0
   -3.3153    2.2205    0.0000 N   0  0
   -3.5665    1.4369    0.0000 C   0  0
   -2.5046    2.3955    0.0000 C   0  0
   -1.9569    1.7810    0.0000 C   0  0
   -1.1530    1.9486    0.0000 C   0  0
   -0.8956    2.7302    0.0000 C   0  0
   -1.4483    3.3444    0.0000 C   0  0
   -2.2503    3.1736    0.0000 C   0  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
  3  6  2  0
  9 14  1  0
  1  2  2  0
 14 15  2  0
 15 19  1  0
  5  4  2  0
 18 16  1  0
  6  7  1  0
 16 17  2  0
 17 14  1  0
  7  8  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 23 18  2  0
M  END

><pIC50 value against TTDR00538>
6

><pIC50 value against TTDS00247>
5.8153085691824

$$$$

          11280715282D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    5.9417   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -8.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4000   -7.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1667   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -8.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -6.8000    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1167   -7.5125    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6375   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -5.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4625   -5.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8500   -5.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -4.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -7.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11 12  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 14  1  0     0  0
 18 13  1  0     0  0
 19  6  1  0     0  0
 20  5  1  0     0  0
 21  8  1  0     0  0
 22  7  1  0     0  0
 23 10  1  0     0  0
 24  9  1  0     0  0
 25 18  1  0     0  0
 26 17  1  0     0  0
 27 22  2  0     0  0
 28 21  2  0     0  0
 29 24  2  0     0  0
 30 23  2  0     0  0
  9  7  2  0     0  0
 29 27  1  0     0  0
 10  8  2  0     0  0
 30 28  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.74472749489669

><pIC50 value against TTDS00247>
5.85387196432176

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   -6.0030  -12.5910    0.0000 N   0  0
   -6.0041  -13.4192    0.0000 C   0  0
   -5.2886  -13.8324    0.0000 N   0  0
   -5.2904  -12.1779    0.0000 C   0  0
   -4.5743  -12.5874    0.0000 C   0  0
   -4.5741  -13.4192    0.0000 C   0  0
   -3.7809  -13.6738    0.0000 N   0  0
   -3.2941  -13.0029    0.0000 N   0  0
   -3.7833  -12.3301    0.0000 C   0  0
   -3.3728  -11.6163    0.0000 C   0  0
   -2.5459  -11.6161    0.0000 C   0  0
   -3.3789  -10.1899    0.0000 C   0  0
   -3.7866  -10.9056    0.0000 C   0  0
   -5.2929  -11.3521    0.0000 N   0  0
   -3.3591  -14.3838    0.0000 C   0  0
   -3.7629  -15.1039    0.0000 C   0  0
   -2.5334  -14.3734    0.0000 C   0  0
   -2.5486  -10.1866    0.0000 C   0  0
   -2.1379  -10.9020    0.0000 C   0  0
   -1.3306  -10.7324    0.0000 C   0  0
   -1.2424   -9.9121    0.0000 C   0  0
   -1.9942   -9.5739    0.0000 O   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDR00538>
5.30102999566398

><pIC50 value against TTDS00247>
5.98716277529483

$$$$

          11280714572D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.9250   -4.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -4.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0250   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1167   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -4.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6292   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6292   -4.1417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8292   -1.0167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.5417   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
  7  6  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.2518119729938

><pIC50 value against TTDS00247>
6.58502665202918

$$$$

  SciTegic12111210002D

 38 43  0  0  0  0            999 V2000
    2.5000    0.8625    0.0000 C   0  0
    3.2125   -0.3750    0.0000 C   0  0
    1.7833    1.2750    0.0000 C   0  0
    2.5000    0.0375    0.0000 N   0  0
    3.2125   -1.2000    0.0000 C   0  0
    1.0708    0.8625    0.0000 C   0  0
    1.7833    2.1000    0.0000 C   0  0
    3.2125    1.2750    0.0000 N   0  0
    0.3542    1.2750    0.0000 C   0  0
    1.0708    2.5125    0.0000 C   0  0
    2.5000    2.5125    0.0000 N   0  0
    3.9292   -1.6125    0.0000 C   0  0
    2.6000   -1.7542    0.0000 O   0  0
   -2.5042    2.1000    0.0000 N   0  0
   -3.9333    1.2750    0.0000 N   0  0
    1.0708    0.0375    0.0000 O   0  0
    3.9292    0.0375    0.0000 C   0  0
    3.2125    2.1000    0.0000 C   0  0
    0.3542    2.1000    0.0000 C   0  0
    3.7542   -2.4208    0.0000 O   0  0
    2.9375   -2.5083    0.0000 C   0  0
    4.6417   -1.2000    0.0000 C   0  0
    4.6417   -0.3750    0.0000 C   0  0
   -1.0750   -1.2000    0.0000 O   0  0
   -3.9333    2.1000    0.0000 C   0  0
   -3.2167    0.8625    0.0000 C   0  0
   -3.2167    2.5125    0.0000 C   0  0
   -2.5042    1.2750    0.0000 C   0  0
    0.3542   -0.3750    0.0000 C   0  0
    3.9292    0.8625    0.0000 Cl  0  0
   -0.3583    2.5125    0.0000 O   0  0
    0.3542   -1.2000    0.0000 C   0  0
   -0.3583    0.0375    0.0000 C   0  0
   -1.7875    2.5125    0.0000 C   0  0
   -1.0750    2.1000    0.0000 C   0  0
   -4.6458    0.8625    0.0000 C   0  0
   -0.3583   -1.6125    0.0000 C   0  0
   -1.0750   -0.3750    0.0000 C   0  0
  2  4  1  0
  3  1  1  0
  4  1  1  0
  5  2  1  0
  6  3  1  0
  7  3  2  0
  8  1  2  0
  9  6  2  0
 10  7  1  0
 11 18  2  0
 12  5  2  0
 13  5  1  0
 14 34  1  0
 15 26  1  0
 16  6  1  0
 17  2  2  0
 18  8  1  0
 19  9  1  0
 20 12  1  0
 21 13  1  0
 22 23  2  0
 23 17  1  0
 24 37  1  0
 25 27  1  0
 26 28  1  0
 27 14  1  0
 28 14  1  0
 29 16  1  0
 30 17  1  0
 31 19  1  0
 32 29  1  0
 33 29  1  0
 34 35  1  0
 35 31  1  0
 36 15  1  0
 37 32  1  0
 38 33  1  0
  7 11  1  0
 19 10  2  0
 22 12  1  0
 20 21  1  0
 24 38  1  0
 15 25  1  0
M  END

><pIC50 value against TTDR00538>
5.58670023591875

><pIC50 value against TTDS00247>
9

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   15.0246  -25.4268    0.0000 N   0  0
   15.0234  -26.2541    0.0000 C   0  0
   15.7383  -26.6671    0.0000 N   0  0
   15.7365  -25.0139    0.0000 C   0  0
   16.4519  -25.4231    0.0000 C   0  0
   16.4522  -26.2542    0.0000 C   0  0
   17.2441  -26.5089    0.0000 N   0  0
   17.7311  -25.8383    0.0000 N   0  0
   17.2423  -25.1661    0.0000 C   0  0
   17.6524  -24.4529    0.0000 C   0  0
   18.4787  -24.4526    0.0000 C   0  0
   17.6464  -23.0277    0.0000 C   0  0
   17.2391  -23.7428    0.0000 C   0  0
   15.7341  -24.1889    0.0000 N   0  0
   18.4757  -23.0234    0.0000 C   0  0
   18.8863  -23.7392    0.0000 C   0  0
   19.7096  -23.7405    0.0000 C   0  0
   20.1232  -23.0268    0.0000 C   0  0
   19.7076  -22.3103    0.0000 C   0  0
   18.8857  -22.3126    0.0000 C   0  0
   17.6445  -27.2303    0.0000 C   0  0
   18.4695  -27.2441    0.0000 C   0  0
   17.2201  -27.9377    0.0000 C   0  0
   20.1184  -21.5948    0.0000 O   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 19 24  1  0
M  END

><pIC50 value against TTDR00538>
7.05551732784983

><pIC50 value against TTDS00247>
7.25963731050576

$$$$

          05080814042D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
   18.8755  -26.4235    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8743  -27.2509    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5892  -27.6638    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5874  -26.0106    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3028  -26.4199    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3036  -27.2467    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0190  -27.6578    0.0000 N   0  0  0  0  0  0           0  0  0
   21.7341  -27.2429    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7293  -26.4129    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0133  -26.0056    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0090  -25.1805    0.0000 N   0  0  0  0  0  0           0  0  0
   22.4389  -25.9952    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1509  -25.5784    0.0000 N   0  0  0  0  0  0           0  0  0
   21.7213  -24.7642    0.0000 C   0  0  2  0  0  0           0  0  0
   22.5437  -24.7607    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1273  -24.0483    0.0000 C   0  0  1  0  0  0           0  0  0
   22.1220  -23.2233    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8391  -22.8050    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8342  -21.9807    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1164  -21.5720    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4023  -21.9936    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4108  -22.8165    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1629  -26.0112    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1640  -25.1850    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4503  -24.7728    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7349  -25.1855    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7377  -26.0149    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4521  -26.4235    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0196  -24.7741    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0183  -23.9490    0.0000 N   0  0  0  0  0  0           0  0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1 23  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 14 11  1  1     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.39794000867204

><pIC50 value against TTDS00247>
7.06550154875643

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   -5.9223   -5.6291    0.0000 N   0  0
   -5.9234   -6.4565    0.0000 C   0  0
   -5.2086   -6.8694    0.0000 N   0  0
   -5.2104   -5.2164    0.0000 C   0  0
   -4.4950   -5.6255    0.0000 C   0  0
   -4.4948   -6.4565    0.0000 C   0  0
   -3.7043   -6.7124    0.0000 N   0  0
   -3.2160   -6.0406    0.0000 N   0  0
   -3.7047   -5.3685    0.0000 C   0  0
   -3.2946   -4.6553    0.0000 C   0  0
   -2.4685   -4.6551    0.0000 C   0  0
   -2.0575   -3.9406    0.0000 C   0  0
   -2.4714   -3.2260    0.0000 C   0  0
   -3.3007   -3.2303    0.0000 C   0  0
   -3.7080   -3.9453    0.0000 C   0  0
   -5.2129   -4.3914    0.0000 N   0  0
   -3.3038   -7.4336    0.0000 C   0  0
   -2.4789   -7.4474    0.0000 C   0  0
   -3.7281   -8.1411    0.0000 C   0  0
   -2.0612   -2.5102    0.0000 O   0  0
   -1.2325   -3.9394    0.0000 F   0  0
   -4.5329   -3.9491    0.0000 F   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
  5  6  1  0
 15 22  1  0
M  END

><pIC50 value against TTDR00538>
5.16115090926275

><pIC50 value against TTDS00247>
7.26760624017703

$$$$

  CDK    9/16/09,10:7

 27 30  0  0  0  0  0  0  0  0999 V2000
   -5.5140  -24.5356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153  -25.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030  -25.7749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050  -24.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876  -24.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0871  -25.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969  -25.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090  -24.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978  -24.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461  -23.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387  -23.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845  -22.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366  -21.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462  -22.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967  -22.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428  -26.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957  -27.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411  -27.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341  -27.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822  -27.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396  -26.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8089  -23.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903  -25.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836  -26.1206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343  -25.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725  -25.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218  -25.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.19382002601611

><pIC50 value against TTDS00247>
5.3

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6125   -5.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15 12  2  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 23  2  0     0  0
 21 22  2  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
 26 19  1  0     0  0
  5  6  2  0     0  0
  7 11  1  0     0  0
 17 25  2  0     0  0
 16 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.09691001300806

><pIC50 value against TTDS00247>
5.10790539730952

$$$$

  SciTegic12131016252D

 27 30  0  0  0  0            999 V2000
    7.2038   -5.6226    0.0000 N   0  0
    7.2026   -6.4495    0.0000 C   0  0
    7.9172   -6.8623    0.0000 N   0  0
    7.9153   -5.2100    0.0000 C   0  0
    8.6304   -5.6189    0.0000 C   0  0
    8.6307   -6.4496    0.0000 C   0  0
    9.4209   -6.7053    0.0000 N   0  0
    9.9090   -6.0339    0.0000 N   0  0
    9.4204   -5.3620    0.0000 C   0  0
    9.8304   -4.6492    0.0000 C   0  0
   10.6561   -4.6489    0.0000 C   0  0
   11.0670   -3.9348    0.0000 C   0  0
   10.6532   -3.2204    0.0000 C   0  0
    9.8243   -3.2247    0.0000 C   0  0
    9.4172   -3.9394    0.0000 C   0  0
    7.9129   -4.3853    0.0000 N   0  0
   11.8916   -3.9336    0.0000 O   0  0
   11.0632   -2.5049    0.0000 O   0  0
   11.8878   -2.5022    0.0000 C   0  0
   12.3050   -4.6471    0.0000 C   0  0
   12.2978   -1.7867    0.0000 C   0  0
    9.6760   -7.4879    0.0000 C   0  0
    9.1224   -8.1003    0.0000 C   0  0
    9.3746   -8.8817    0.0000 C   0  0
   10.1807   -9.0570    0.0000 C   0  0
   10.7343   -8.4446    0.0000 C   0  0
   10.4818   -7.6567    0.0000 C   0  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
 19 21  1  0
 22 23  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 22  1  0
M  END

><pIC50 value against TTDR00538>
5.93554201077308

><pIC50 value against TTDS00247>
6.75696195131371

$$$$

          11280715392D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    1.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -4.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4917   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7792   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0750   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3250   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -7.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5750   -7.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6000   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2375   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12  6  1  0     0  0
 13  7  2  0     0  0
 14 17  1  0     0  0
 15  6  1  0     0  0
 16  9  2  0     0  0
 17 10  1  0     0  0
 18 15  1  0     0  0
 19 14  2  0     0  0
 20  8  1  0     0  0
 21 14  1  0     0  0
 22 16  1  0     0  0
 23  9  1  0     0  0
 24 22  1  0     0  0
 25 23  2  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
  4  5  2  0     0  0
 11  8  2  0     0  0
 10 18  1  0     0  0
 26 22  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.35654732351381

><pIC50 value against TTDS00247>
7.42021640338319

$$$$

  CDK    9/16/09,9:41

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1146   -6.4929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -6.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -5.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183   -4.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258   -5.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375   -4.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543   -5.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547   -6.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384   -6.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -6.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118   -4.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715   -6.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719   -7.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751   -4.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719   -4.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006   -3.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -3.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -2.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016   -2.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630   -4.0204    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  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 
  1 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 12  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7 14  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 16 21  2  0  0  0  0 
 18 22  1  0  0  0  0 
 11 16  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
9.50863830616573

><pIC50 value against TTDS00247>
5.56863623584101

$$$$

  CDK    9/16/09,10:7

 24 27  0  0  0  0  0  0  0  0999 V2000
   13.6499    0.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6486    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3607   -0.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3588    1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0760    0.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0765    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8667   -0.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3546    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8659    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1175    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9248    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1789    2.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6269    3.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8174    3.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5669    2.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1208   -0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5680   -1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8225   -2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6295   -2.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1813   -1.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9238   -1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3548    2.1612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9849    3.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5365    2.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.30102999566398

><pIC50 value against TTDS00247>
7.3

$$$$

  Mrv0541 04051115152D          

 29 32  0  0  0  0            999 V2000
   -0.9920   -3.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -0.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    2.6330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    0.1580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  0  0  0  0
 20 17  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END

><pIC50 value against TTDR00538>
7.08618614761628

><pIC50 value against TTDS00247>
8.24565166428898

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    5.2861   -0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2849   -1.1732    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9997   -1.5860    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7162   -1.1727    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7133   -0.3422    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9979    0.0670    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -1.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1401   -1.1719    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8539   -1.5855    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1413   -0.3469    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8564    0.0645    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5668   -0.3528    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2814    0.0579    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2831    0.8838    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5642    1.2972    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8526    0.8841    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5629   -1.1778    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.1367    1.2941    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5701   -1.5851    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8560   -1.1720    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8612   -0.3472    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1479    0.0658    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4321   -0.3462    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4341   -1.1754    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1480   -1.5847    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7174    0.0660    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0032   -0.3469    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2885    0.0652    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4258   -0.3477    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1405    0.0644    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8547   -0.3485    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4253   -1.1727    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1396   -1.5856    0.0000 C   0  0  0  0  0  0           0  0  0
 16 11  1  0     0  0
  7  8  1  0     0  0
 12 17  1  0     0  0
 16 18  1  0     0  0
  8  9  2  0     0  0
  2 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 28 29  1  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 29 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.42021640338319

><pIC50 value against TTDS00247>
7.18045606445813

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   -5.4306  -25.2291    0.0000 N   0  0
   -5.4318  -26.0565    0.0000 C   0  0
   -4.7169  -26.4694    0.0000 N   0  0
   -4.7187  -24.8164    0.0000 C   0  0
   -4.0034  -25.2255    0.0000 C   0  0
   -4.0031  -26.0565    0.0000 C   0  0
   -3.2126  -26.3131    0.0000 N   0  0
   -2.7243  -25.6406    0.0000 N   0  0
   -3.2131  -24.9685    0.0000 C   0  0
   -2.8029  -24.2553    0.0000 C   0  0
   -1.9768  -24.2551    0.0000 C   0  0
   -1.5658  -23.5406    0.0000 C   0  0
   -1.9797  -22.8260    0.0000 C   0  0
   -2.8090  -22.8303    0.0000 C   0  0
   -3.2163  -23.5453    0.0000 C   0  0
   -4.7212  -23.9914    0.0000 N   0  0
   -1.5696  -22.1102    0.0000 C   0  0
   -0.7408  -23.5394    0.0000 O   0  0
   -2.9575  -27.0977    0.0000 C   0  0
   -3.5094  -27.7109    0.0000 C   0  0
   -2.1505  -27.2690    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDR00538>
6.17848647159523

><pIC50 value against TTDS00247>
8.36653154442041

$$$$

  CDK    9/16/09,10:7

 21 24  0  0  0  0  0  0  0  0999 V2000
   -5.5150  -26.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163  -27.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051  -27.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8070  -25.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908  -26.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902  -27.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011  -27.2678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140  -26.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020  -25.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508  -25.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445  -24.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908  -24.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420  -23.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504  -23.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006  -24.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110  -24.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461  -28.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312  -28.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463  -29.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615  -29.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618  -28.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.30102999566398

><pIC50 value against TTDS00247>
6.9

$$$$

          11290712382D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    1.0206  -18.0069    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7370  -17.5935    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7341  -16.7630    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0188  -16.3539    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3057  -17.5940    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3081  -16.7643    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4082  -16.3492    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1273  -16.7627    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1256  -17.5956    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4087  -18.0070    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4471  -16.3478    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1600  -15.9354    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0170  -15.5289    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7306  -15.1149    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4463  -15.5310    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1595  -15.1177    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1582  -14.2918    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4378  -13.8857    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7277  -14.2966    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8702  -13.8751    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0122  -13.8858    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8746  -15.5290    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5884  -15.1154    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8391  -18.0098    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5897  -17.6746    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1403  -18.2890    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7261  -19.0025    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9196  -18.8289    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9610  -18.2047    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2983  -17.4518    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.8098  -16.7826    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1439  -16.0322    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9645  -15.9436    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.4500  -16.6118    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1149  -17.3686    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2990  -15.1894    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8418  -16.3504    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5562  -16.7630    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  6  1  0     0  0
 17 20  1  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 16 22  1  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  3 11  1  0     0  0
  9 24  1  0     0  0
 24 25  1  0     0  0
  5  1  1  0     0  0
 11 12  3  0     0  0
  5  6  2  0     0  0
  4 13  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 24  2  0     0  0
  2  3  1  0     0  0
 26 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 16 17  2  0     0  0
 33 36  1  0     0  0
  3  4  2  0     0  0
  8 37  1  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.63827216398241

><pIC50 value against TTDS00247>
9.10790539730952

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    0.5902  -11.6583    0.0000 N   0  0
    0.5891  -12.4857    0.0000 C   0  0
    1.3039  -12.8985    0.0000 N   0  0
    1.3021  -11.2455    0.0000 C   0  0
    2.0175  -11.6547    0.0000 C   0  0
    2.0177  -12.4857    0.0000 C   0  0
    2.8082  -12.7415    0.0000 N   0  0
    3.2965  -12.0698    0.0000 N   0  0
    2.8078  -11.3977    0.0000 C   0  0
    3.2179  -10.6845    0.0000 C   0  0
    4.0440  -10.6842    0.0000 C   0  0
    4.4550   -9.9698    0.0000 C   0  0
    4.0411   -9.2552    0.0000 C   0  0
    3.2118   -9.2594    0.0000 C   0  0
    2.8045   -9.9744    0.0000 C   0  0
    1.2996  -10.4205    0.0000 N   0  0
    3.2087  -13.4628    0.0000 C   0  0
    4.0336  -13.4766    0.0000 C   0  0
    5.2800   -9.9686    0.0000 O   0  0
    4.4513   -8.5393    0.0000 O   0  0
    5.2762   -8.5366    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 12 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
M  END

><pIC50 value against TTDR00538>
5.19044028536473

><pIC50 value against TTDS00247>
7.17392519729917

$$$$

  SciTegic01161211233D

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

><pIC50 value against TTDR00538>
5.11350927482752

><pIC50 value against TTDS00247>
5.19382002601611

$$$$

          11280715282D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.0417   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -7.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -9.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5000   -8.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2667   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -8.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -8.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -7.6042    0.0000 Se  0  0  0  0  0  0           0  0  0
    4.2167   -8.3167    0.0000 Se  0  0  0  0  0  0           0  0  0
    2.7375   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -5.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5625   -6.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7542   -9.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -6.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0042   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -9.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -8.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11 12  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21  8  1  0     0  0
 22  7  1  0     0  0
 23 10  1  0     0  0
 24  9  1  0     0  0
 25 22  2  0     0  0
 26 21  2  0     0  0
 27 24  2  0     0  0
 28 23  2  0     0  0
  9  7  2  0     0  0
 27 25  1  0     0  0
 10  8  2  0     0  0
 28 26  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.45593195564972

><pIC50 value against TTDS00247>
5.61978875828839

$$$$

          11280715342D 1   1.00000     0.00000     0

 50 55  0     0  0            999 V2000
    2.9292   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -9.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -9.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -8.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -8.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -8.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -8.4917    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7542   -8.4917    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.2000   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -4.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8250   -5.0375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9500   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1625   -2.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1875   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417   -5.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9250   -1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -9.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -9.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -8.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -8.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -8.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11 12  1  0     0  0
 12  1  1  0     0  0
 13 19  1  0     0  0
 14 20  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17 27  1  0     0  0
 18 28  1  0     0  0
 19 29  1  0     0  0
 20 32  1  0     0  0
 21 18  1  0     0  0
 22 17  1  0     0  0
 23 13  2  0     0  0
 24 14  2  0     0  0
 25 17  2  0     0  0
 26 18  2  0     0  0
 27 15  1  0     0  0
 28 16  1  0     0  0
 29 42  2  0     0  0
 30 39  1  0     0  0
 31 41  1  0     0  0
 32 40  2  0     0  0
 33 13  1  0     0  0
 34 14  1  0     0  0
 35 21  1  0     0  0
 36 22  1  0     0  0
 37 36  1  0     0  0
 38 35  1  0     0  0
 39 38  2  0     0  0
 40 38  1  0     0  0
 41 37  2  0     0  0
 42 37  1  0     0  0
 43  7  2  0     0  0
 44  8  1  0     0  0
 45 10  1  0     0  0
 46  9  2  0     0  0
 47 44  2  0     0  0
 48 43  1  0     0  0
 49 46  1  0     0  0
 50 45  2  0     0  0
  9  7  1  0     0  0
 49 48  2  0     0  0
 10  8  2  0     0  0
 47 50  1  0     0  0
 19 31  2  0     0  0
 20 30  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.13076828026902

><pIC50 value against TTDS00247>
5.82390874094432

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   18.8361  -25.3250    0.0000 N   0  0
   18.8349  -26.1523    0.0000 C   0  0
   19.5497  -26.5652    0.0000 N   0  0
   19.5479  -24.9122    0.0000 C   0  0
   20.2633  -25.3213    0.0000 C   0  0
   20.2636  -26.1524    0.0000 C   0  0
   21.0548  -26.4073    0.0000 N   0  0
   21.5424  -25.7365    0.0000 N   0  0
   21.0536  -25.0643    0.0000 C   0  0
   19.5455  -24.0872    0.0000 N   0  0
   21.4662  -27.1224    0.0000 C   0  0
   21.0526  -27.8362    0.0000 C   0  0
   22.2912  -27.1236    0.0000 C   0  0
   21.3038  -24.2806    0.0000 C   0  0
   22.0883  -24.0254    0.0000 C   0  0
   22.0880  -23.2004    0.0000 C   0  0
   21.3033  -22.9457    0.0000 C   0  0
   20.8187  -23.6133    0.0000 S   0  0
   22.7553  -22.7152    0.0000 C   0  0
   21.0480  -22.1611    0.0000 C   0  0
   21.5998  -21.5478    0.0000 O   0  0
  4 10  1  0
  5  6  1  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
 14 15  2  0
  3  6  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  9 14  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
 20 21  2  0
M  END

><pIC50 value against TTDR00538>
5.00436480540245

><pIC50 value against TTDS00247>
5.82390874094432

$$$$

          05080814032D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -2.2656    0.6049    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2668   -0.2225    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5539   -0.6354    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5559    1.0177    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5598    1.8426    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8378    0.6090    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8372   -0.2225    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0462   -0.4790    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4422    0.1940    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0471    0.8664    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3392    1.5902    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1649    1.6144    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5550    2.3403    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1206    3.0426    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2918    3.0144    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0945    2.2879    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2630    0.1949    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6754   -0.5209    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4995   -0.5207    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9123    0.1946    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4949    0.9110    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6721    0.9073    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2760    2.2518    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9885    1.8359    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7049    2.2451    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7086    3.0705    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208    3.4795    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1357    3.0672    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1339    2.2414    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4171    1.8277    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7372    0.1962    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1482    0.9115    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9732    0.9131    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3870    0.1995    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0516   -0.5517    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6658   -1.1025    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3794   -0.6885    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2061    0.1179    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
 18 19  1  0     0  0
  8  9  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  6  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  9 17  1  0     0  0
  5 23  1  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
  6  7  1  0     0  0
 12 13  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
  3  7  2  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 20 31  1  0     0  0
  1  2  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 10 11  1  0     0  0
  6  4  2  0     0  0
  4  1  1  0     0  0
 17 18  2  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.40120949323688

><pIC50 value against TTDS00247>
7.34678748622466

$$$$

  Mrv0541 04051115152D          

 21 24  0  0  0  0            999 V2000
   -0.2798   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -1.1339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -2.0901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -1.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -0.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -0.1494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718   -0.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    0.4637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  3  1  2  0  0  0  0
  7  6  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 14 12  1  0  0  0  0
  7  3  1  0  0  0  0
  3 11  1  0  0  0  0
  7  8  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 16 17  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  2  0  0  0  0
 12 13  2  0  0  0  0
 19 20  2  0  0  0  0
 13 17  1  0  0  0  0
 17 21  2  0  0  0  0
 21 20  1  0  0  0  0
M  END

><pIC50 value against TTDR00538>
6.41116827440579

><pIC50 value against TTDS00247>
5.95860731484178

$$$$

          11280715392D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    9.8542   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -1.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8542    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3542   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6875   -2.8750    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9042   -1.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1417   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1417    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6875   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2667   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4375   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9042   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1042   -3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7042    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -4.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1417    1.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9625    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3500    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7875    2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6000    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8750   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0000    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7 13  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12 15  1  0     0  0
 13  8  1  0     0  0
 14  6  1  0     0  0
 15  9  2  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  6  2  0     0  0
 19 11  2  0     0  0
 20 14  1  0     0  0
 21 10  1  0     0  0
 22 19  1  0     0  0
 23 11  1  0     0  0
 24 22  1  0     0  0
 25 23  2  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 20  1  0     0  0
 29 25  1  0     0  0
 30 24  1  0     0  0
  4  5  2  0     0  0
 12 10  2  0     0  0
  7 17  1  0     0  0
 29 22  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.67778070526608

><pIC50 value against TTDS00247>
6.56863623584101

$$$$

          11290713132D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    7.6027   -8.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6016   -9.2232    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3164   -9.6360    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3146   -7.9830    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0300   -8.3922    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0307   -9.2232    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7497   -9.6362    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4683   -9.2194    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4635   -8.3852    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7440   -7.9759    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1844   -9.6291    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8882   -7.9835    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8914   -7.1534    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1777   -6.7411    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4623   -7.1538    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4652   -7.9831    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1795   -8.3916    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6067   -6.7423    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1807   -9.2166    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3165  -10.4610    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8972   -9.2138    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6110   -9.6270    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3234   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3206   -8.3866    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5995   -7.9770    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8901   -8.3940    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0329   -7.9704    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7495   -8.3791    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4619   -7.9629    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1785   -8.3717    0.0000 N   0  0  3  0  0  0           0  0  0
   16.2695   -9.1878    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0773   -9.3551    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4861   -8.6384    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9308   -8.0283    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  2  0     0  0
 13 18  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
  4  1  1  0     0  0
  3 20  1  0     0  0
  9 10  2  0     0  0
 11 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  1 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  1  0     0  0
 24 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.01547268665621

><pIC50 value against TTDS00247>
8.19382002601611

$$$$

  SciTegic06011109532D

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

><pIC50 value against TTDR00538>
6.99396204500268

><pIC50 value against TTDS00247>
8.31966448658544

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   15.4527  -18.0125    0.0000 N   0  0
   15.4516  -18.8398    0.0000 C   0  0
   16.1664  -19.2527    0.0000 N   0  0
   16.1646  -17.5997    0.0000 C   0  0
   16.8800  -18.0088    0.0000 C   0  0
   16.8802  -18.8399    0.0000 C   0  0
   17.6715  -19.0948    0.0000 N   0  0
   18.1590  -18.4240    0.0000 N   0  0
   17.6703  -17.7518    0.0000 C   0  0
   18.0804  -17.0387    0.0000 C   0  0
   18.9065  -17.0384    0.0000 C   0  0
   19.3175  -16.3240    0.0000 C   0  0
   18.9036  -15.6093    0.0000 C   0  0
   18.0743  -15.6136    0.0000 C   0  0
   17.6670  -16.3286    0.0000 C   0  0
   16.1621  -16.7747    0.0000 N   0  0
   18.0829  -19.8099    0.0000 C   0  0
   17.6693  -20.5237    0.0000 C   0  0
   18.9079  -19.8111    0.0000 C   0  0
   19.3138  -14.8935    0.0000 C   0  0
   18.8989  -14.1804    0.0000 O   0  0
   20.1425  -16.3228    0.0000 F   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  2  0
  5  6  1  0
 12 22  1  0
M  END

><pIC50 value against TTDR00538>
5.04575749056067

><pIC50 value against TTDS00247>
6.30980391997149

$$$$

          11280715262D 1   1.00000     0.00000     0

 38 45  0     1  0            999 V2000
    6.7167   -5.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0667   -4.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1292   -4.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -5.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7542   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -6.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8542   -1.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7667   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -6.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7500   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -7.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4292   -6.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -5.4625    0.0000 H   0  0  0  0  0  0           0  0  0
    7.4375   -2.4667    0.0000 H   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  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8 11  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13 17  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16  1  1  0     0  0
 17 11  1  0     0  0
 18 14  2  0     0  0
 19 15  2  0     0  0
 20 21  1  0     0  0
 21 16  1  0     0  0
 22 12  2  0     0  0
  1 23  1  6     0  0
 24 17  1  0     0  0
 21 25  1  1     0  0
 16 26  1  1     0  0
 27 15  1  0     0  0
 28 14  1  0     0  0
 29 18  1  0     0  0
 30 19  1  0     0  0
 31 25  1  0     0  0
 32 26  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
 35 36  1  0     0  0
 36 27  2  0     0  0
  7 37  1  6     0  0
 17 38  1  1     0  0
  7 20  1  0     0  0
 18 10  1  0     0  0
  3  5  1  0     0  0
  9  8  2  0     0  0
  9 19  1  0     0  0
 34 29  2  0     0  0
 13 12  1  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.76955107862173

><pIC50 value against TTDS00247>
6.22184874961636

$$$$

          11280714582D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    8.3667   -6.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2750   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -6.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4667   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -6.1667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6583   -7.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5667   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1750   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1792   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0792   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -6.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3667   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -7.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0750   -5.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.2750   -2.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0542   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9875   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9792   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0792   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 13  1  0     0  0
 11 25  1  0     0  0
 12 20  1  0     0  0
 13  6  2  0     0  0
 14  4  2  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17  9  1  0     0  0
 18  1  1  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
 21 11  1  0     0  0
 22 11  1  0     0  0
 23 16  1  0     0  0
 24 15  1  0     0  0
 25 26  1  0     0  0
 26 31  1  0     0  0
 27 12  1  0     0  0
 28 29  2  0     0  0
 29 16  1  0     0  0
 30 15  2  0     0  0
 31 17  1  0     0  0
  7  6  1  0     0  0
 10  9  2  0     0  0
 30 28  1  0     0  0
 19 12  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.06048074738138

><pIC50 value against TTDS00247>
6.82390874094432

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
   13.6745   -7.7421    0.0000 N   0  0
   13.6733   -8.5696    0.0000 C   0  0
   14.3882   -8.9825    0.0000 N   0  0
   14.3864   -7.3294    0.0000 C   0  0
   15.1018   -7.7385    0.0000 C   0  0
   15.1021   -8.5696    0.0000 C   0  0
   15.8946   -8.8240    0.0000 N   0  0
   16.3810   -8.1537    0.0000 N   0  0
   15.8922   -7.4815    0.0000 C   0  0
   16.3023   -6.7683    0.0000 C   0  0
   17.1286   -6.7681    0.0000 C   0  0
   16.2963   -5.3432    0.0000 C   0  0
   15.8890   -6.0582    0.0000 C   0  0
   14.3840   -6.5044    0.0000 N   0  0
   17.1258   -5.3399    0.0000 C   0  0
   17.5362   -6.0546    0.0000 C   0  0
   18.3428   -5.8852    0.0000 N   0  0
   18.4310   -5.0657    0.0000 N   0  0
   17.6788   -4.7287    0.0000 C   0  0
   16.1542   -9.6103    0.0000 C   0  0
   15.6707  -10.2787    0.0000 C   0  0
   16.1570  -10.9452    0.0000 C   0  0
   16.9412  -10.6885    0.0000 C   0  0
   16.9394   -9.8636    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDR00538>
6.11918640771921

><pIC50 value against TTDS00247>
7.3767507096021

$$$$

  CDK    9/16/09,10:7

 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.2307    1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    0.1253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972    0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880    0.2817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    2.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    3.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    3.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    2.6026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435   -0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484   -2.0738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021   -1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494   -0.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078    3.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -3.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -3.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597    2.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176   -4.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238   -4.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055   -4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 23 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 26 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
 26 31  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.53017798402184

><pIC50 value against TTDS00247>
8.22184874961636

$$$$

          11280715182D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    9.2292   -4.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9417   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5167   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6625   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542    0.2333    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2167   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8042   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6667   -4.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6625   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3750   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2292   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -1.6375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.3750   -4.1292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.2250   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0917   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3750   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 13  1  0     0  0
 11 19  1  0     0  0
 12 25  1  0     0  0
 13  6  2  0     0  0
 14  4  2  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17  9  1  0     0  0
 18  1  1  0     0  0
 19 22  1  0     0  0
 20 21  1  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25 31  1  0     0  0
 26 11  1  0     0  0
 27 29  2  0     0  0
 28 15  2  0     0  0
 29 16  1  0     0  0
 30 17  1  0     0  0
 31 33  1  0     0  0
 32 30  1  0     0  0
 33 32  1  0     0  0
  6  7  1  0     0  0
 10  9  2  0     0  0
 28 27  1  0     0  0
 20 11  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.34678748622466

><pIC50 value against TTDS00247>
7.22184874961636

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    2.1444  -11.9708    0.0000 N   0  0
    2.1432  -12.7982    0.0000 C   0  0
    2.8581  -13.2110    0.0000 N   0  0
    2.8562  -11.5580    0.0000 C   0  0
    3.5716  -11.9672    0.0000 C   0  0
    3.5719  -12.7982    0.0000 C   0  0
    4.3631  -13.0531    0.0000 N   0  0
    4.8507  -12.3823    0.0000 N   0  0
    4.3619  -11.7102    0.0000 C   0  0
    4.7721  -10.9970    0.0000 C   0  0
    5.5982  -10.9967    0.0000 C   0  0
    6.0092  -10.2823    0.0000 C   0  0
    5.5953   -9.5677    0.0000 C   0  0
    4.7660   -9.5719    0.0000 C   0  0
    4.3587  -10.2869    0.0000 C   0  0
    2.8538  -10.7330    0.0000 N   0  0
    4.7745  -13.7682    0.0000 C   0  0
    4.3610  -14.4820    0.0000 C   0  0
    5.5995  -13.7695    0.0000 C   0  0
    6.8342  -10.2811    0.0000 F   0  0
    6.0030   -8.8520    0.0000 C   0  0
    6.4131   -8.1362    0.0000 N   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
  5  6  1  0
 21 22  3  0
 13 21  1  0
M  END

><pIC50 value against TTDR00538>
5.05060999335509

><pIC50 value against TTDS00247>
5.35654732351381

$$$$

  SciTegic01161211242D

 36 39  0  0  0  0            999 V2000
   -0.1889   -0.0916    0.0000 C   0  0
   -0.1901   -0.9190    0.0000 C   0  0
    0.5247   -1.3319    0.0000 C   0  0
    0.5229    0.3211    0.0000 C   0  0
    1.2383   -0.0880    0.0000 C   0  0
    1.2391   -0.9148    0.0000 C   0  0
    1.9544   -1.3258    0.0000 N   0  0
    2.6694   -0.9110    0.0000 C   0  0
    2.6646   -0.0811    0.0000 N   0  0
    1.9487    0.3262    0.0000 C   0  0
    1.9444    1.1511    0.0000 N   0  0
    2.6566    1.5674    0.0000 C   0  0
   -0.9035    0.3207    0.0000 N   0  0
   -1.6179   -0.0914    0.0000 C   0  0
   -2.4002    0.1705    0.0000 C   0  0  2  0  0  0
   -1.6177   -0.9170    0.0000 O   0  0
   -2.6498    0.9606    0.0000 C   0  0
   -3.4747    0.9679    0.0000 C   0  0
   -3.7366    0.1855    0.0000 C   0  0
   -3.0734   -0.3052    0.0000 N   0  0
   -3.0825   -1.1301    0.0000 C   0  0
   -3.8014   -1.5348    0.0000 C   0  0
   -2.3726   -1.5504    0.0000 O   0  0
   -4.5113   -1.1145    0.0000 C   0  0
   -0.9049   -1.3309    0.0000 O   0  0
   -0.9055   -2.1559    0.0000 C   0  0
    3.3687    1.1553    0.0000 C   0  0
    4.0805    1.5709    0.0000 C   0  0
    4.0765    2.3968    0.0000 C   0  0
    3.3549    2.8053    0.0000 C   0  0
    2.6460    2.3873    0.0000 C   0  0
   -1.6203   -2.5679    0.0000 C   0  0
   -1.6210   -3.3929    0.0000 O   0  0
   -2.3358   -3.8048    0.0000 C   0  0
    4.7969    1.1619    0.0000 Cl  0  0
    3.3702    0.3303    0.0000 F   0  0
  5  4  2  0
  8  9  1  0
  4  1  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  1  0
 21 23  2  0
 10 11  1  0
 22 24  2  0
  2  3  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 12 27  2  0
  1 13  1  0
 27 28  1  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 31 12  1  0
 15 14  1  1
 26 32  1  0
  1  2  2  0
 32 33  1  0
 14 16  2  0
 33 34  1  0
 15 17  1  0
 28 35  1  0
  7  8  2  0
 27 36  1  0
M  END

><pIC50 value against TTDR00538>
7.88605664769316

><pIC50 value against TTDS00247>
6.09691001300806

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   -5.1139  -18.8000    0.0000 N   0  0
   -5.1151  -19.6273    0.0000 C   0  0
   -4.4003  -20.0402    0.0000 N   0  0
   -4.4021  -18.3872    0.0000 C   0  0
   -3.6867  -18.7963    0.0000 C   0  0
   -3.6864  -19.6274    0.0000 C   0  0
   -2.8960  -19.8840    0.0000 N   0  0
   -2.4076  -19.2115    0.0000 N   0  0
   -2.8964  -18.5393    0.0000 C   0  0
   -2.4863  -17.8262    0.0000 C   0  0
   -1.6601  -17.8259    0.0000 C   0  0
   -1.2491  -17.1115    0.0000 C   0  0
   -1.6631  -16.3968    0.0000 C   0  0
   -2.4923  -16.4011    0.0000 C   0  0
   -2.8996  -17.1161    0.0000 C   0  0
   -4.4045  -17.5622    0.0000 N   0  0
   -1.2529  -15.6810    0.0000 O   0  0
   -2.6408  -20.6685    0.0000 C   0  0
   -3.1927  -21.2818    0.0000 C   0  0
   -1.8338  -20.8398    0.0000 C   0  0
   -1.2470  -18.5400    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
  7 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 18 20  1  0
  4  1  1  0
 11 21  1  0
M  END

><pIC50 value against TTDR00538>
6.02045162529591

><pIC50 value against TTDS00247>
7.82390874094432

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
    0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
 13  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
M  END

><pIC50 value against TTDR00538>
6.16115090926275

><pIC50 value against TTDS00247>
6.52287874528034

$$$$

          11280715232D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    2.9000   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -1.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7417   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5750   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125   -1.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8625   -2.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0125   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8625   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.1000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5417    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 10  1  0     0  0
 15 13  1  0     0  0
 16 15  1  0     0  0
 17 18  2  0     0  0
 18 12  1  0     0  0
 19 17  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  5  6  2  0     0  0
 11  7  1  0     0  0
 15 19  2  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.07572071393812

><pIC50 value against TTDS00247>
5.64781748188864

$$$$

  CDK    9/16/09,10:7

 30 33  0  0  0  0  0  0  0  0999 V2000
   -4.7496  -16.8035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509  -17.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387  -18.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407  -16.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232  -16.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227  -17.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323  -17.8865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444  -17.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332  -16.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816  -15.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742  -15.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200  -14.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720  -14.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817  -14.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322  -15.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445  -15.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770  -18.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302  -19.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781  -20.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724  -20.2405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191  -19.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716  -18.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138  -14.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202  -21.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146  -21.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624  -21.9836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611  -20.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158  -22.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432  -22.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377  -15.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 23 30  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.1249387366083

><pIC50 value against TTDS00247>
7.2

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -6.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.5792   -7.3875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  2  0     0  0
  5  6  2  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9 11  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 10  1  0     0  0
 15 13  1  0     0  0
 16 18  2  0     0  0
 17 16  1  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 17  1  0     0  0
 21 23  2  0     0  0
 22 26  2  0     0  0
 23 12  1  0     0  0
 24 21  1  0     0  0
 25 22  1  0     0  0
 26 18  1  0     0  0
  6  9  1  0     0  0
  3  5  1  0     0  0
 15 24  2  0     0  0
 17 25  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.58502665202918

><pIC50 value against TTDS00247>
5.67985371388895

$$$$

  SciTegic12131016252D

 25 27  0  0  0  0            999 V2000
   13.6569   -6.1250    0.0000 N   0  0
   13.6557   -6.9523    0.0000 C   0  0
   14.3706   -7.3652    0.0000 N   0  0
   14.3687   -5.7122    0.0000 C   0  0
   15.0841   -6.1213    0.0000 C   0  0
   15.0844   -6.9524    0.0000 C   0  0
   15.8756   -7.2073    0.0000 N   0  0
   16.3632   -6.5365    0.0000 N   0  0
   15.8744   -5.8643    0.0000 C   0  0
   16.2846   -5.1512    0.0000 C   0  0
   17.1107   -5.1509    0.0000 C   0  0
   17.5217   -4.4365    0.0000 C   0  0
   17.1078   -3.7218    0.0000 C   0  0
   16.2785   -3.7261    0.0000 C   0  0
   15.8712   -4.4411    0.0000 C   0  0
   14.3663   -4.8872    0.0000 N   0  0
   18.3467   -4.4353    0.0000 O   0  0
   17.5179   -3.0060    0.0000 O   0  0
   18.3429   -3.0033    0.0000 C   0  0
   18.7603   -5.1491    0.0000 C   0  0
   16.2832   -7.9246    0.0000 C   0  0
   15.8658   -8.6362    0.0000 C   0  0
   17.1082   -7.9302    0.0000 C   0  0
   15.8621   -3.0139    0.0000 O   0  0
   16.2707   -2.2972    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 14 24  1  0
 11 12  1  0
 24 25  1  0
M  END

><pIC50 value against TTDR00538>
5.28903688100472

><pIC50 value against TTDS00247>
7.11918640771921

$$$$

          05080814032D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   10.2971  -10.9449    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2958  -11.7724    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0088  -12.1853    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0068  -10.5320    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0028   -9.7071    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7249  -10.9408    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7254  -11.7724    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5165  -12.0289    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0049  -11.3558    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5157  -10.6834    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9020   -9.9595    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7277   -9.9353    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1179   -9.2093    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6834   -8.5070    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8547   -8.5352    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4682   -9.2618    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8259  -11.3549    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2382  -12.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0625  -12.0706    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4753  -11.3553    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0578  -10.6387    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2350  -10.6425    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3003  -11.3536    0.0000 O   0  0  0  0  0  0           0  0  0
   16.7113  -10.6383    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5363  -10.6367    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9503  -11.3503    0.0000 N   0  0  3  0  0  0           0  0  0
   17.6149  -12.1016    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2290  -12.6525    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9427  -12.2385    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7694  -11.4319    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2865   -9.2979    0.0000 C   0  0  3  0  0  0           0  0  0
   10.2827   -8.4729    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5740   -9.7138    0.0000 C   0  0  0  0  0  0           0  0  0
 16 11  1  0     0  0
 10 11  1  0     0  0
  6  4  2  0     0  0
  4  1  1  0     0  0
 17 18  2  0     0  0
  7  8  1  0     0  0
 18 19  1  0     0  0
  8  9  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  6  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  9 17  1  0     0  0
 20 23  1  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  6  7  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
  3  7  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
 14 15  1  0     0  0
  5 31  1  0     0  0
  1  2  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.98758462523757

><pIC50 value against TTDS00247>
6.03905380426617

$$$$

          11280715262D 1   1.00000     0.00000     0

 38 45  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 21  1  0     0  0
 21 12  1  0     0  0
 18 22  1  1     0  0
 23 19  2  0     0  0
 10 24  1  1     0  0
  1 25  1  6     0  0
 26 13  1  0     0  0
 27 14  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
 32 24  1  0     0  0
 33 26  2  0     0  0
 34 33  1  0     0  0
 35 36  1  0     0  0
 36 27  2  0     0  0
 37 30  1  0     0  0
  6 38  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 34 29  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 35 28  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.48148606012211

><pIC50 value against TTDS00247>
6.61978875828839

$$$$

  SciTegic01161211233D

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

><pIC50 value against TTDR00538>
6.55284196865778

><pIC50 value against TTDS00247>
6.72124639904717

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    7.9948   -1.9632    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2793   -1.5479    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5649   -1.9532    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5564   -2.7785    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2686   -3.1969    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9892   -2.7899    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5777    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5766   -0.7523    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2914   -1.1652    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2896    0.4878    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0050    0.0787    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0057   -0.7482    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7210   -1.1591    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4361   -0.7444    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4313    0.0856    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7154    0.4928    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1471    0.5016    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8590    0.9184    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7110    1.3178    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4233    1.7341    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1353    1.3220    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8471    1.7376    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8432    2.5634    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1215    2.9720    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4127    2.5540    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8618   -1.1643    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4233   -1.9764    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8632    0.4874    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8630    1.3124    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6937    2.9586    0.0000 Cl  0  0  0  0  0  0           0  0  0
   16.5549    2.9807    0.0000 Cl  0  0  0  0  0  0           0  0  0
   16.5636    1.3285    0.0000 O   0  0  0  0  0  0           0  0  0
   17.2761    1.7445    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7128   -1.5571    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8383   -3.1847    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  3  0     0  0
 15 17  1  0     0  0
  9 12  2  0     0  0
 16 19  1  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
 11 10  2  0     0  0
 20 21  2  0     0  0
 10  7  1  0     0  0
 21 22  1  0     0  0
  3  4  1  0     0  0
 22 23  2  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
  8 26  1  0     0  0
 12 13  1  0     0  0
 26 27  3  0     0  0
  1  2  1  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
  7 29  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 25 31  1  0     0  0
  7  8  2  0     0  0
 23 32  1  0     0  0
 15 16  2  0     0  0
 22 33  1  0     0  0
 16 11  1  0     0  0
 33 34  1  0     0  0
  1  6  1  0     0  0
 28 35  1  0     0  0
 35  1  1  0     0  0
  8  9  1  0     0  0
  4 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.14266750356873

><pIC50 value against TTDS00247>
8.4089353929735

$$$$

  CDK    9/16/09,10:7

 22 25  0  0  0  0  0  0  0  0999 V2000
    5.2422  -26.7081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410  -27.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521  -27.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501  -26.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6665  -26.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670  -27.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562  -27.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9433  -27.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4553  -26.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7065  -25.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127  -25.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7666  -24.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2153  -24.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4069  -24.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1567  -25.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463  -25.4735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7112  -28.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287  -29.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7137  -29.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984  -29.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983  -28.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4680  -23.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 22  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.60205999132796

><pIC50 value against TTDS00247>
7.7

$$$$

          11280715002D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    4.4417    0.1458    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0167   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7667   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -4.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417    0.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7042   -0.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7667   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    0.1458    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2292    0.1500    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3458   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    0.9583    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6542    0.9458    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3458   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -6.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  2  0     0  0
  3 13  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  2  1  0     0  0
  8  9  1  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13 17  1  0     0  0
 14  3  2  0     0  0
 15 11  1  0     0  0
 16 15  2  0     0  0
 17 16  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 23  2  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 14  1  0     0  0
 24  6  1  0     0  0
 25 33  1  0     0  0
 26 29  1  0     0  0
 27  8  1  0     0  0
 28 24  1  0     0  0
 29 27  2  0     0  0
 30 31  2  0     0  0
 31 15  1  0     0  0
 32 30  1  0     0  0
 33 28  1  0     0  0
 32 17  2  0     0  0
  9 20  1  0     0  0
  7 26  2  0     0  0
 10  6  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.27572413039921

><pIC50 value against TTDS00247>
6.30102999566398

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    7.7152  -24.6416    0.0000 N   0  0
    7.7141  -25.4690    0.0000 C   0  0
    8.4289  -25.8819    0.0000 N   0  0
    8.4271  -24.2289    0.0000 C   0  0
    9.1425  -24.6380    0.0000 C   0  0
    9.1427  -25.4690    0.0000 C   0  0
    9.9340  -25.7239    0.0000 N   0  0
   10.4215  -25.0531    0.0000 N   0  0
    9.9328  -24.3810    0.0000 C   0  0
   10.3429  -23.6678    0.0000 C   0  0
   11.1690  -23.6676    0.0000 C   0  0
   11.5800  -22.9531    0.0000 C   0  0
   11.1661  -22.2385    0.0000 C   0  0
   10.3368  -22.2428    0.0000 C   0  0
    9.9295  -22.9578    0.0000 C   0  0
    8.4246  -23.4039    0.0000 N   0  0
   11.5763  -21.5227    0.0000 N   0  0
   12.4050  -22.9519    0.0000 O   0  0
   10.1950  -26.5088    0.0000 C   0  0
    9.7109  -27.1768    0.0000 C   0  0
   10.1966  -27.8437    0.0000 C   0  0
   10.9810  -27.5878    0.0000 C   0  0
   10.9799  -26.7628    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDR00538>
7.48148606012211

><pIC50 value against TTDS00247>
7.95860731484177

$$$$

  CDK    9/16/09,10:7

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.0287   -8.4246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -9.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -9.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -8.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550   -8.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -9.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -9.5076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337   -8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450   -8.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -7.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -7.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582   -6.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061   -5.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -5.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -6.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337   -7.1881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012  -10.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480  -10.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002  -11.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059  -11.8616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591  -11.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066  -10.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3644   -6.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581  -12.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637  -12.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159  -13.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.59516628338006

><pIC50 value against TTDS00247>
9

$$$$

  CDK    9/16/09,10:4

 34 38  0  0  0  0  0  0  0  0999 V2000
   11.5634  -17.2763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4786  -16.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330  -16.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7819  -16.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3694  -17.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7627  -16.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0468  -16.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7627  -15.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9034  -13.5706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9034  -12.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6193  -12.3331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3351  -12.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3351  -13.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0468  -13.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0468  -14.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3351  -15.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6193  -14.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6193  -13.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3351  -16.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6193  -16.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9034  -16.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917  -16.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758  -16.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0468  -12.3331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5505  -10.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0657  -10.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5505  -11.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3351  -11.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3351  -10.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0468   -9.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7627  -10.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7627  -11.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0468  -11.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4786  -11.5081    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  5  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  2  6  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  9 18  2  0  0  0  0 
 13 18  1  0  0  0  0 
 20 21  1  0  0  0  0 
 19 20  1  0  0  0  0 
 22 23  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 19  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 25 29  1  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 
 28 33  2  0  0  0  0 
 29 30  2  0  0  0  0 
 32 34  1  0  0  0  0 
 24 33  1  0  0  0  0 
 12 24  1  0  0  0  0 
  8 15  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.14691047014813

><pIC50 value against TTDS00247>
7.05060999335509

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
   16.9926  -24.6660    0.0000 N   0  0
   16.9915  -25.4934    0.0000 C   0  0
   17.7064  -25.9063    0.0000 N   0  0
   17.7046  -24.2531    0.0000 C   0  0
   18.4201  -24.6623    0.0000 C   0  0
   18.4203  -25.4935    0.0000 C   0  0
   19.2129  -25.7479    0.0000 N   0  0
   19.6993  -25.0775    0.0000 N   0  0
   19.2105  -24.4052    0.0000 C   0  0
   19.6207  -23.6920    0.0000 C   0  0
   20.4469  -23.6917    0.0000 C   0  0
   19.6146  -22.2667    0.0000 C   0  0
   19.2072  -22.9818    0.0000 C   0  0
   17.7021  -23.4280    0.0000 N   0  0
   20.4442  -22.2634    0.0000 C   0  0
   20.8545  -22.9782    0.0000 C   0  0
   21.6612  -22.8088    0.0000 C   0  0
   21.7493  -21.9892    0.0000 C   0  0
   20.9971  -21.6522    0.0000 N   0  0
   19.4724  -26.5341    0.0000 C   0  0
   18.9890  -27.2026    0.0000 C   0  0
   19.4753  -27.8692    0.0000 C   0  0
   20.2595  -27.6126    0.0000 C   0  0
   20.2577  -26.7875    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDR00538>
6.13430394008393

><pIC50 value against TTDS00247>
8.09691001300806

$$$$

  SciTegic01181116592D

 25 28  0  0  0  0            999 V2000
   13.0791   -4.9573    0.0000 N   0  0
   12.6506   -6.7594    0.0000 C   0  0
   13.4767   -6.7652    0.0000 N   0  0
   12.1416   -6.1081    0.0000 C   0  0
   12.3353   -5.3043    0.0000 C   0  0
   11.7366   -4.7368    0.0000 C   0  0
   10.9442   -4.9718    0.0000 C   0  0
   10.7537   -5.7796    0.0000 C   0  0
   11.3537   -6.3436    0.0000 C   0  0
   13.8221   -5.3222    0.0000 C   0  0
   13.9991   -6.1280    0.0000 C   0  0
   14.8201   -6.2087    0.0000 C   0  0
   15.1507   -5.4527    0.0000 N   0  0
   14.5339   -4.9049    0.0000 N   0  0
   12.2371   -7.4708    0.0000 C   0  0
   11.4108   -7.4660    0.0000 C   0  0
   10.9954   -8.1780    0.0000 C   0  0
   11.4050   -8.8954    0.0000 C   0  0
   12.2344   -8.8962    0.0000 C   0  0
   12.6462   -8.1835    0.0000 C   0  0
   13.4714   -8.1846    0.0000 Cl  0  0
    9.9644   -6.0165    0.0000 N   0  0
    9.2398   -5.6217    0.0000 C   0  0
    8.5355   -6.0518    0.0000 C   0  0
    9.2194   -4.7968    0.0000 O   0  0
  4  2  1  0
  5  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  5  1  1  0
  6  7  2  0
 15 16  2  0
 11  3  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  2  3  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 15  1  0
  2 15  1  0
  9  4  1  0
 20 21  1  0
 10 11  1  0
  8 22  1  0
  1 10  1  0
 22 23  1  0
 23 24  1  0
  4  5  2  0
 23 25  2  0
M  END

><pIC50 value against TTDR00538>
6.13906337929991

><pIC50 value against TTDS00247>
6.03151705144607

$$$$

  CDK    9/16/09,9:54

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3262  -17.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150  -17.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253  -18.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426  -16.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592  -17.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483  -18.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900  -18.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937  -18.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931  -17.6088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606  -17.5397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5472  -18.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1751  -17.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9619  -18.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2336  -18.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440  -18.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812  -19.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141  -19.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0007  -19.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287  -16.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322  -16.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689  -16.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118  -15.6736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690  -16.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767  -15.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534  -15.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992  -14.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750  -14.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624  -13.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381  -13.2085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256  -12.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372  -11.9541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014  -11.9758    0.0000 N   0  0  0  0  0  0  0  0  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 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  9  5  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15  8  1  0  0  0  0 
  9 19  1  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 14  1  0  0  0  0 
 23 24  2  0  0  0  0 
  4  1  1  0  0  0  0 
 21 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 11  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 12  2  0  0  0  0 
 28 29  1  0  0  0  0 
 12 10  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  6  2  0  0  0  0 
 30 32  2  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.33724216831843

><pIC50 value against TTDS00247>
5.42021640338319

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   14.0152  -18.3583    0.0000 N   0  0
   14.0141  -19.1857    0.0000 C   0  0
   14.7289  -19.5985    0.0000 N   0  0
   14.7271  -17.9455    0.0000 C   0  0
   15.4425  -18.3547    0.0000 C   0  0
   15.4427  -19.1857    0.0000 C   0  0
   16.2332  -19.4423    0.0000 N   0  0
   16.7215  -18.7698    0.0000 N   0  0
   16.2328  -18.0977    0.0000 C   0  0
   16.6429  -17.3845    0.0000 C   0  0
   17.4690  -17.3842    0.0000 C   0  0
   17.8800  -16.6698    0.0000 C   0  0
   17.4661  -15.9552    0.0000 C   0  0
   16.6368  -15.9594    0.0000 C   0  0
   16.2295  -16.6744    0.0000 C   0  0
   14.7246  -17.1205    0.0000 N   0  0
   17.8763  -15.2393    0.0000 F   0  0
   18.7050  -16.6686    0.0000 O   0  0
   16.4884  -20.2246    0.0000 C   0  0
   16.1141  -20.9598    0.0000 C   0  0
   16.8493  -21.3341    0.0000 N   0  0
   17.2236  -20.5989    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 20 21  1  0
 21 22  1  0
 22 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDR00538>
5.53760200210104

><pIC50 value against TTDS00247>
7.76955107862173

$$$$

  CDK    9/16/09,10:7

 23 26  0  0  0  0  0  0  0  0999 V2000
   10.7601  -26.6686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7589  -27.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4703  -27.9065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4683  -26.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1850  -26.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1855  -27.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9749  -27.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4623  -27.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9741  -26.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2254  -25.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0319  -25.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2859  -24.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7344  -24.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9257  -24.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6754  -25.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4644  -25.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2300  -28.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7474  -29.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2326  -29.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0176  -29.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0175  -28.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0911  -24.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6420  -25.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.33724216831843

><pIC50 value against TTDS00247>
8.7

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    6.0902  -18.9166    0.0000 N   0  0
    6.0891  -19.7440    0.0000 C   0  0
    6.8039  -20.1569    0.0000 N   0  0
    6.8021  -18.5039    0.0000 C   0  0
    7.5175  -18.9130    0.0000 C   0  0
    7.5177  -19.7440    0.0000 C   0  0
    8.3082  -19.9999    0.0000 N   0  0
    8.7965  -19.3281    0.0000 N   0  0
    8.3078  -18.6560    0.0000 C   0  0
    8.7179  -17.9428    0.0000 C   0  0
    9.5440  -17.9426    0.0000 C   0  0
    9.9550  -17.2281    0.0000 C   0  0
    9.5411  -16.5135    0.0000 C   0  0
    8.7118  -16.5178    0.0000 C   0  0
    8.3045  -17.2328    0.0000 C   0  0
    6.7996  -17.6789    0.0000 N   0  0
    9.9513  -15.7977    0.0000 Cl  0  0
   10.7800  -17.2269    0.0000 O   0  0
    8.5651  -20.7840    0.0000 C   0  0  2  0  0  0
    8.0805  -21.4517    0.0000 C   0  0
    8.5658  -22.1189    0.0000 C   0  0
    9.3503  -21.8636    0.0000 O   0  0
    9.3498  -21.0386    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  1
M  END

><pIC50 value against TTDR00538>
5.85387196432176

><pIC50 value against TTDS00247>
8.15490195998574

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    0.1862   -8.2367    0.0000 N   0  0
    0.1850   -9.0645    0.0000 C   0  0
    0.9001   -9.4775    0.0000 N   0  0
    0.8983   -7.8238    0.0000 C   0  0
    1.6140   -8.2331    0.0000 C   0  0
    1.6143   -9.0645    0.0000 C   0  0
    2.4070   -9.3190    0.0000 N   0  0
    2.8936   -8.6484    0.0000 N   0  0
    2.4046   -7.9760    0.0000 C   0  0
    2.8149   -7.2625    0.0000 C   0  0
    3.6414   -7.2622    0.0000 C   0  0
    2.8089   -5.8368    0.0000 C   0  0
    2.4014   -6.5521    0.0000 C   0  0
    0.8959   -6.9984    0.0000 N   0  0
    2.8286  -10.0285    0.0000 C   0  0
    2.4249  -10.7484    0.0000 C   0  0
    3.6539  -10.0182    0.0000 C   0  0
    3.6386   -5.8335    0.0000 C   0  0
    4.0492   -6.5485    0.0000 C   0  0
    4.8560   -6.3791    0.0000 N   0  0
    4.9443   -5.5593    0.0000 N   0  0
    4.1918   -5.2223    0.0000 C   0  0
    4.0222   -4.4145    0.0000 N   0  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 10 11  2  0
 22 23  1  0
M  END

><pIC50 value against TTDR00538>
6.68402965454308

><pIC50 value against TTDS00247>
7.23657200643706

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    1.5319    0.7417    0.0000 N   0  0
    1.5307   -0.0857    0.0000 C   0  0
    2.2456   -0.4985    0.0000 N   0  0
    2.2438    1.1545    0.0000 C   0  0
    2.9591    0.7453    0.0000 C   0  0
    2.9594   -0.0857    0.0000 C   0  0
    3.7499   -0.3423    0.0000 N   0  0
    4.2382    0.3302    0.0000 N   0  0
    3.7494    1.0023    0.0000 C   0  0
    4.1596    1.7155    0.0000 C   0  0
    4.9857    1.7158    0.0000 C   0  0
    5.3967    2.4302    0.0000 C   0  0
    4.9828    3.1448    0.0000 C   0  0
    4.1535    3.1406    0.0000 C   0  0
    3.7462    2.4256    0.0000 C   0  0
    2.2413    1.9795    0.0000 N   0  0
    6.2217    2.4314    0.0000 O   0  0
    3.7371    3.8528    0.0000 F   0  0
    4.0072   -1.1273    0.0000 C   0  0
    3.5225   -1.7948    0.0000 C   0  0
    4.0076   -2.4622    0.0000 C   0  0
    4.7922   -2.2070    0.0000 C   0  0
    4.7918   -1.3820    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 14 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDR00538>
6.12436006299583

><pIC50 value against TTDS00247>
8.30102999566398

$$$$

  SciTegic01161211232D

 43 48  0  0  0  0            999 V2000
   10.7997    0.5931    0.0000 C   0  0
   11.5162    1.0065    0.0000 C   0  0
   11.5133    1.8370    0.0000 C   0  0
   10.7979    2.2461    0.0000 C   0  0
   10.0849    1.0060    0.0000 C   0  0
   10.0862    1.8349    0.0000 C   0  0
    9.2982    2.0923    0.0000 N   0  0
    8.8099    1.4224    0.0000 C   0  0
    9.2962    0.7511    0.0000 C   0  0
    7.9849    1.4236    0.0000 O   0  0
    9.0401   -0.0331    0.0000 C   0  0
    8.2532   -0.2796    0.0000 C   0  0
    7.5882    0.2095    0.0000 N   0  0
    6.9157   -0.2685    0.0000 C   0  0
    7.1627   -1.0558    0.0000 C   0  0
    7.9874   -1.0643    0.0000 C   0  0
    6.1338   -0.0054    0.0000 C   0  0
    8.4647   -1.7372    0.0000 C   0  0
    6.7479   -1.7689    0.0000 C   0  0
    5.9229   -1.7663    0.0000 N   0  0
    7.1581   -2.4847    0.0000 O   0  0
    5.4381   -1.1016    0.0000 C   0  0
    4.6527   -1.3540    0.0000 C   0  0
    4.6500   -2.1791    0.0000 C   0  0
    5.4338   -2.4364    0.0000 C   0  0  2  0  0  0
    5.6868   -3.2217    0.0000 C   0  0
    5.1331   -3.8333    0.0000 N   0  0
    4.3168   -3.7500    0.0000 C   0  0
    3.9793   -4.5028    0.0000 C   0  0
    4.5910   -5.0564    0.0000 C   0  0
    5.3064   -4.6457    0.0000 C   0  0
   12.2313    0.5951    0.0000 S   0  0
   12.9451    1.0087    0.0000 C   0  0
   13.6602    0.5973    0.0000 C   0  0
   13.6568   -0.2261    0.0000 C   0  0
   14.3711   -0.6374    0.0000 C   0  0
   15.0859   -0.2237    0.0000 C   0  0
   15.0820    0.6056    0.0000 C   0  0
   14.3671    1.0131    0.0000 C   0  0
   14.3616    1.8381    0.0000 Cl  0  0
   12.9418   -0.6375    0.0000 Cl  0  0
   11.6417    0.0125    0.0000 O   0  0
   12.8125    0.0125    0.0000 O   0  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  8 10  2  0
  5  6  2  0
  9 11  2  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 11 12  1  0
 25 26  1  1
 12 13  1  0
 26 27  1  0
 27 28  1  0
  5  1  1  0
  2  3  1  0
  3  4  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 13 14  1  0
  2 32  1  0
 14 15  2  0
 32 33  1  0
 15 16  1  0
 33 34  1  0
 16 12  2  0
 34 35  2  0
  6  7  1  0
 35 36  1  0
 14 17  1  0
 36 37  2  0
  7  8  1  0
 37 38  1  0
 16 18  1  0
 38 39  2  0
 39 34  1  0
  8  9  1  0
 39 40  1  0
 15 19  1  0
 35 41  1  0
  9  5  1  0
 32 42  2  0
 19 20  1  0
 32 43  2  0
M  END

><pIC50 value against TTDR00538>
5.42021640338319

><pIC50 value against TTDS00247>
5.22184874961636

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
    0.9819    0.7042    0.0000 N   0  0
    0.9807   -0.1232    0.0000 C   0  0
    1.6956   -0.5360    0.0000 N   0  0
    1.6937    1.1170    0.0000 C   0  0
    2.4091    0.7078    0.0000 C   0  0
    2.4094   -0.1232    0.0000 C   0  0
    3.1999   -0.3790    0.0000 N   0  0
    3.6882    0.2927    0.0000 N   0  0
    3.1994    0.9648    0.0000 C   0  0
    3.6096    1.6780    0.0000 C   0  0
    4.4357    1.6783    0.0000 C   0  0
    4.8467    2.3927    0.0000 C   0  0
    4.4328    3.1073    0.0000 C   0  0
    3.6035    3.1031    0.0000 C   0  0
    3.1962    2.3881    0.0000 C   0  0
    1.6913    1.9420    0.0000 N   0  0
    5.6717    2.3939    0.0000 O   0  0
    4.8429    3.8232    0.0000 O   0  0
    5.6679    3.8259    0.0000 C   0  0
    6.0853    1.6800    0.0000 C   0  0
    3.4531   -1.1605    0.0000 C   0  0
    2.9685   -1.8282    0.0000 C   0  0
    3.4537   -2.4954    0.0000 C   0  0
    4.2383   -2.2401    0.0000 C   0  0
    4.2378   -1.4151    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
 21 22  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  7 21  1  0
M  END

><pIC50 value against TTDR00538>
5.48148606012211

><pIC50 value against TTDS00247>
6.74472749489669

$$$$
