
  SciTegic02271217242D

 32 34  0  0  0  0            999 V2000
   -3.9375   -8.6792    0.0000 C   0  0
   -3.9375   -9.5042    0.0000 C   0  0
   -3.2255   -9.9125    0.0000 C   0  0  2  0  0  0
   -3.2255   -8.2625    0.0000 C   0  0
   -2.5135   -8.6792    0.0000 C   0  0  1  0  0  0
   -2.5135   -9.5052    0.0000 C   0  0  1  0  0  0
   -1.7279   -9.7605    0.0000 C   0  0
   -1.2423   -9.0922    0.0000 C   0  0
   -1.7278   -8.4240    0.0000 C   0  0  2  0  0  0
   -4.6514   -9.9177    0.0000 O   0  0
   -2.5208   -7.8542    0.0000 C   0  0
   -3.2259  -10.7375    0.0000 C   0  0
   -3.9406  -11.1496    0.0000 C   0  0
   -3.9410  -11.9746    0.0000 C   0  0
   -4.6551  -12.3824    0.0000 C   0  0
   -4.6559  -13.2067    0.0000 C   0  0
   -3.9411  -13.6204    0.0000 C   0  0
   -3.2240  -13.2038    0.0000 C   0  0
   -3.2268  -12.3810    0.0000 C   0  0
   -2.5143  -11.9650    0.0000 C   0  0
   -5.3708  -13.6185    0.0000 O   0  0
   -0.9042   -8.4208    0.0000 H   0  0
   -1.7333   -7.5958    0.0000 C   0  0  1  0  0  0
   -1.0216   -7.1786    0.0000 C   0  0
   -2.4505   -7.1881    0.0000 C   0  0
   -0.3044   -7.5864    0.0000 C   0  0
    0.4073   -7.1691    0.0000 C   0  0
    1.1245   -7.5769    0.0000 C   0  0
    1.8362   -7.1597    0.0000 C   0  0
    1.1300   -8.4019    0.0000 C   0  0
   -2.5208  -10.3292    0.0000 H   0  0
    0.4018   -6.3442    0.0000 C   0  0
  3  6  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  9  5  1  0
 19 20  1  0
  5  4  1  0
 16 21  1  0
  2 10  2  0
  9 22  1  6
  5  6  1  0
  9 23  1  0
  5 11  1  1
 23 24  1  0
 23 25  1  6
  3 12  1  6
 24 26  1  0
  1  2  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
  1  4  1  0
 28 29  1  0
 13 14  1  0
 28 30  1  0
  2  3  1  0
  6 31  1  6
 14 15  2  0
 27 32  2  0
M  END

><pIC50 value against TTDS00008>
5.31425826139774

><pIC50 value against TTDS00247>
5.82973828460504

$$$$

          11280715492D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    0.0668  -16.3852    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0655  -17.2128    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7791  -17.6233    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7771  -15.9701    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4913  -16.3812    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4921  -17.2082    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2107  -17.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9246  -17.2040    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9193  -16.3737    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2046  -15.9647    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1998  -15.1443    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9106  -14.7253    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6210  -15.1397    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3359  -14.7216    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3316  -13.8956    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6105  -13.4898    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8990  -13.9060    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6025  -12.6649    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3117  -12.2478    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6228  -15.9647    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.7745  -15.1452    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0599  -14.7374    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0572  -13.9124    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6519  -15.1499    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6480  -17.6223    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3608  -17.2115    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0743  -17.6211    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7917  -17.2103    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5052  -17.6198    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.2142  -17.2091    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9254  -17.6149    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9308  -18.4402    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.2182  -18.8580    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5002  -18.4459    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6506  -18.8514    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  1  0     0  0
 16 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 13 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
 10  5  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 22 24  1  0     0  0
  2  3  2  0     0  0
  2 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  3  6  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  7  8  1  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.16749108729376

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

          08180812492D 1   1.00000     0.00000     0

 44 50  0     0  0            999 V2000
   13.3772  -26.7894    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3759  -27.6171    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0889  -28.0300    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0869  -26.3767    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8050  -26.7855    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8041  -27.6145    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2376  -26.7870    0.0000 N   0  0  3  0  0  0           0  0  0
   15.5194  -26.3695    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2367  -27.6161    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5206  -28.0263    0.0000 N   0  0  3  0  0  0           0  0  0
   16.8481  -28.1703    0.0000 N   0  0  0  0  0  0           0  0  0
   16.5101  -28.9231    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6921  -28.8310    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2054  -29.4923    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5353  -30.2462    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3567  -30.3347    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8400  -29.6723    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5192  -25.5445    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6609  -28.0286    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9470  -27.6150    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9529  -26.3759    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6636  -26.7906    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3784  -26.3803    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3806  -25.5545    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6620  -25.1406    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9501  -25.5534    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2345  -25.1427    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6607  -27.6156    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9534  -26.7894    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2404  -26.3759    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5243  -26.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5258  -27.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2394  -28.0265    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2420  -25.5509    0.0000 F   0  0  0  0  0  0           0  0  0
    9.8099  -26.3748    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0954  -26.7873    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3810  -26.3747    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3811  -25.5497    0.0000 N   0  0  3  0  0  0           0  0  0
    9.0969  -25.1421    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0988  -24.3207    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3863  -23.9043    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6699  -24.3154    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6662  -25.1431    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3895  -23.0793    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  2  0     0  0
  7 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 13  1  0     0  0
 23 24  2  0     0  0
 12 11  1  0     0  0
 24 25  1  0     0  0
 11  9  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 22 28  1  0     0  0
 12 13  2  0     0  0
 20 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  2  0     0  0
  1  2  2  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  2  0     0  0
 33 20  1  0     0  0
  5  8  1  0     0  0
 30 34  1  0     0  0
 15 16  1  0     0  0
 31 35  1  0     0  0
  6 10  1  0     0  0
 35 36  1  0     0  0
 16 17  2  0     0  0
 36 37  1  0     0  0
 17 12  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
  9  7  1  0     0  0
  8 18  2  0     0  0
  7  8  1  0     0  0
  2 19  1  0     0  0
  9 10  1  0     0  0
 38 43  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 41 42  1  0     0  0
 42 43  1  0     0  0
 19 20  1  0     0  0
 41 44  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.13076828026902

><pIC50 value against TTDS00247>
6.79588001734407

$$$$

  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 TTDS00008>
6.50863830616573

><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 TTDS00008>
5.35654732351381

><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 TTDS00008>
6

><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 TTDS00008>
8.36653154442041

><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 TTDS00008>
7.16749108729376

><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 TTDS00008>
5.72124639904717

><pIC50 value against TTDS00247>
6.01772876696043

$$$$

          11280715492D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -0.0015   -9.1437    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0029   -9.9712    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7147  -10.3842    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7127   -8.7309    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4263   -9.1396    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4271   -9.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1452  -10.3775    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8584   -9.9626    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8532   -9.1321    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1391   -8.7254    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1342   -7.9004    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8444   -7.4837    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5588   -7.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2685   -7.4845    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2641   -6.6585    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5436   -6.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8327   -6.6643    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5356   -5.4209    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2487   -5.0060    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5606   -8.7208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.7100   -7.9059    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0085   -7.4957    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0066   -6.6707    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7197   -7.9106    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7158  -10.3832    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4280   -9.9700    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1455  -10.3819    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8578   -9.9688    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5753  -10.3807    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.3282  -10.0469    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8809  -10.6613    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4691  -11.3788    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6638  -11.2044    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  1  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 13 20  1  0     0  0
  9 10  2  0     0  0
  4 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 22 24  1  0     0  0
  2  3  2  0     0  0
  2 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  3  6  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.04575749056067

><pIC50 value against TTDS00247>
8.22184874961636

$$$$

  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 TTDS00008>
6.32790214206428

><pIC50 value against TTDS00247>
7.3767507096021

$$$$

  SciTegic12131016252D

 20 23  0  0  0  0            999 V2000
   -5.8074  -25.5013    0.0000 N   0  0
   -5.8086  -26.3294    0.0000 C   0  0
   -5.0930  -26.7427    0.0000 N   0  0
   -5.0948  -25.0880    0.0000 C   0  0
   -4.3787  -25.4976    0.0000 C   0  0
   -4.3784  -26.3295    0.0000 C   0  0
   -3.5852  -26.5842    0.0000 N   0  0
   -3.0983  -25.9132    0.0000 N   0  0
   -3.5876  -25.2403    0.0000 C   0  0
   -3.1771  -24.5265    0.0000 C   0  0
   -2.3500  -24.5262    0.0000 C   0  0
   -3.1831  -23.0999    0.0000 N   0  0
   -3.5908  -23.8156    0.0000 C   0  0
   -5.0972  -24.2622    0.0000 N   0  0
   -3.1634  -27.2941    0.0000 C   0  0
   -2.3528  -23.0966    0.0000 C   0  0
   -1.9420  -23.8120    0.0000 C   0  0
   -1.1347  -23.6424    0.0000 C   0  0
   -1.0464  -22.8221    0.0000 C   0  0
   -1.7993  -22.4848    0.0000 N   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  2  0
 19 20  1  0
 20 16  1  0
M  END

><pIC50 value against TTDS00008>
6.0268721464003

><pIC50 value against TTDS00247>
6.35654732351381

$$$$

  Mrv0541 04051115152D          

 40 46  0  0  0  0            999 V2000
    1.6387   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -0.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -0.0050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -1.3396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   -1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -3.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831   -2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    0.8795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622    1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    2.2141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771    1.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    2.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    3.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    4.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    4.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    3.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    3.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -3.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -3.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -3.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -4.4588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044   -4.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -4.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156   -4.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
 17  4  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
 13  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 34  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 18 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 17 16  1  0  0  0  0
 26 16  1  0  0  0  0
 17 25  2  0  0  0  0
 18 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 26 31  2  0  0  0  0
 26 27  1  0  0  0  0
 27 33  1  0  0  0  0
 27 28  2  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 32  1  0  0  0  0
 35 34  1  0  0  0  0
 39 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 40 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.29242982390206

><pIC50 value against TTDS00247>
6.92081875395237

$$$$

          08180812492D 1   1.00000     0.00000     0

 47 53  0     0  0            999 V2000
   -4.6797  -25.6902    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9692  -25.2731    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9753  -24.4538    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6900  -24.0454    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.4005  -24.4626    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3961  -25.2880    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3192  -26.9322    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3180  -27.7599    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0309  -28.1727    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0290  -26.5194    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7472  -26.9283    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7463  -27.7572    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1798  -26.9298    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4616  -26.5121    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1788  -27.7588    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4628  -28.1691    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7904  -28.3131    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4523  -29.0659    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6343  -28.9738    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1475  -29.6352    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4775  -30.3890    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2990  -30.4775    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7821  -29.8152    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4614  -25.6871    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3971  -28.1713    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1110  -27.7578    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8952  -26.5187    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6059  -26.9334    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3207  -26.5231    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3229  -25.6972    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6043  -25.2834    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8923  -25.6960    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1768  -25.2854    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6029  -27.7585    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1044  -26.9321    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8176  -26.5187    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5336  -26.9302    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5321  -27.7596    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8185  -28.1692    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2480  -26.5176    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9625  -26.9300    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6770  -26.5175    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6949  -23.2204    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8159  -25.6937    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1007  -25.2825    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2457  -28.1735    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9611  -27.7625    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
  3  4  1  0     0  0
 14 24  2  0     0  0
  4  5  1  0     0  0
  8 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 13 27  1  0     0  0
 11 14  1  0     0  0
 27 28  2  0     0  0
 12 16  1  0     0  0
 28 29  1  0     0  0
 15 13  1  0     0  0
 29 30  2  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
 15 16  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  1  2  1  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 28 34  1  0     0  0
  1  6  1  0     0  0
 26 35  2  0     0  0
 16 19  1  0     0  0
 35 36  1  0     0  0
 18 17  1  0     0  0
 36 37  2  0     0  0
 17 15  2  0     0  0
 37 38  1  0     0  0
  8  9  1  0     0  0
 38 39  2  0     0  0
 39 26  1  0     0  0
  9 12  2  0     0  0
 37 40  1  0     0  0
 18 19  2  0     0  0
 40 41  1  0     0  0
  2  3  1  0     0  0
 41 42  1  0     0  0
 42  1  1  0     0  0
 19 20  1  0     0  0
  4 43  1  0     0  0
 11 10  2  0     0  0
 36 44  1  0     0  0
 20 21  2  0     0  0
 44 45  1  0     0  0
 10  7  1  0     0  0
 38 46  1  0     0  0
 21 22  1  0     0  0
 46 47  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.48148606012211

><pIC50 value against TTDS00247>
7.11350927482752

$$$$

  SciTegic01161211212D

 44 49  0  0  0  0            999 V2000
    7.2740    1.8517    0.0000 N   0  0
    7.2783    1.0221    0.0000 C   0  0
    7.9950    0.6133    0.0000 C   0  0
    8.7119    1.0295    0.0000 C   0  0
    8.7076    1.8591    0.0000 N   0  0
    7.9864    2.2725    0.0000 C   0  0
    9.4282    0.6202    0.0000 N   0  0
   10.7643    0.5882    0.0000 N   0  0
   10.1079    1.0881    0.0000 C   0  0
   10.4916   -0.1905    0.0000 C   0  0
    9.6693   -0.1704    0.0000 C   0  0
    9.2426   -0.8713    0.0000 C   0  0
    9.6369   -1.5929    0.0000 C   0  0
   10.4625   -1.6091    0.0000 C   0  0
   10.8855   -0.9074    0.0000 C   0  0
   10.1278    1.9129    0.0000 N   0  0
   10.8519    2.3081    0.0000 C   0  0
   11.5539    1.8762    0.0000 C   0  0
   12.2776    2.2708    0.0000 C   0  0
   12.2978    3.0965    0.0000 C   0  0
   11.5885    3.5260    0.0000 C   0  0
   10.8677    3.1290    0.0000 C   0  0
   10.1614    3.5555    0.0000 C   0  0
   12.9817    1.8409    0.0000 N   0  0
   13.7062    2.2358    0.0000 C   0  0
   14.4103    1.8054    0.0000 C   0  0
   13.7264    3.0605    0.0000 O   0  0
    6.5659    0.6059    0.0000 N   0  0
   14.3872    0.9799    0.0000 C   0  0
   15.0904    0.5496    0.0000 C   0  0
   15.8162    0.9443    0.0000 C   0  0
   15.8343    1.7736    0.0000 C   0  0
   15.1303    2.2001    0.0000 C   0  0
   15.0694   -0.2751    0.0000 C   0  0
   14.3446   -0.6693    0.0000 F   0  0
   15.7731   -0.7058    0.0000 F   0  0
   15.0615   -1.1000    0.0000 F   0  0
   16.5574    2.1706    0.0000 N   0  0
   17.2640    1.7377    0.0000 C   0  0
   17.9850    2.1313    0.0000 C   0  0
   18.0070    2.9565    0.0000 N   0  0
   17.3017    3.3865    0.0000 C   0  0
   16.5745    2.9914    0.0000 C   0  0
   18.7317    3.3508    0.0000 C   0  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
  2 28  1  0
 26 29  2  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
 15 10  1  0
 32 33  2  0
 33 26  1  0
  7 11  1  0
 30 34  1  0
  9 16  1  0
 34 35  1  0
  1  2  1  0
 34 36  1  0
 16 17  1  0
 34 37  1  0
  1  6  2  0
 32 38  1  0
 38 39  1  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  9  7  1  0
 41 44  1  0
M  END

><pIC50 value against TTDS00008>
7.36653154442041

><pIC50 value against TTDS00247>
7.32790214206428

$$$$

  CDK    9/16/09,9:47

 29 31  0  0  0  0  0  0  0  0999 V2000
   -2.4868   -9.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969  -10.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812  -10.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515  -10.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435  -10.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658   -9.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220  -10.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186  -10.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023  -10.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -9.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272  -10.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427  -11.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668  -11.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719  -10.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466  -10.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239  -10.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873  -12.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922  -12.8932    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003  -11.7705    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793  -12.6092    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -8.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -7.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -8.6770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -7.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -7.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561   -6.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -6.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889   -7.2696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694   -7.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  5  8  1  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
  1 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  9 11  1  0  0  0  0 
 21 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.45222529461218

><pIC50 value against TTDS00247>
5.91721462968355

$$$$

  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 TTDS00008>
7.11918640771921

><pIC50 value against TTDS00247>
7.4089353929735

$$$$

          11280715542D 1   1.00000     0.00000     0

 46 50  0     0  0            999 V2000
    2.4652   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4641   -2.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1789   -2.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8953   -2.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8925   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771   -1.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6105   -2.9549    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3243   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7494   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0284   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3180   -1.7184    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4643   -2.9519    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4652   -3.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1783   -2.5386    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8932   -2.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1774   -1.7136    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6072   -2.5371    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3190   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0326   -2.5363    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0321   -1.7105    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3122   -1.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6016   -1.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7491   -4.1850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7497   -5.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1774   -4.1812    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8847   -1.3056    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3183   -3.7557    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0377   -2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1815   -5.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4670   -5.4195    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8894   -3.7644    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6064   -4.1725    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4700   -6.2445    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7570   -6.6595    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7507   -1.3043    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0363   -1.7170    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3217   -1.3046    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3215   -0.4796    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3930   -0.0673    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3928    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1032    1.1747    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8200    0.7656    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8218   -0.0604    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1068   -0.4772    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1746   -0.4789    0.0000 F   0  0  0  0  0  0           0  0  0
 21 22  1  0     0  0
  2  3  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 10 11  1  0     0  0
 14 24  2  0     0  0
  5  6  1  0     0  0
 24 25  1  0     0  0
 25 31  2  0     0  0
 11 12  2  0     0  0
 30 26  2  0     0  0
 26 14  1  0     0  0
 19 28  1  0     0  0
 12  8  1  0     0  0
 23 27  1  0     0  0
  6  1  2  0     0  0
  9 13  1  0     0  0
  1  2  1  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
  4  7  1  0     0  0
 26 32  1  0     0  0
 13 15  1  0     0  0
 32 33  1  0     0  0
  3  4  1  0     0  0
 31 34  1  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  7  8  1  0     0  0
  1 36  1  0     0  0
 15 17  2  0     0  0
 36 37  1  0     0  0
  8 29  2  0     0  0
 37 38  1  0     0  0
 16 18  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 18 19  2  0     0  0
 29  9  1  0     0  0
 19 20  1  0     0  0
  4  5  2  0     0  0
 20 21  2  0     0  0
 40 45  1  0     0  0
 41 42  1  0     0  0
 42 43  1  0     0  0
 43 44  1  0     0  0
 44 45  1  0     0  0
  9 10  2  0     0  0
  6 46  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.20760831050175

><pIC50 value against TTDS00247>
7.92081875395237

$$$$

  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 TTDS00008>
5.83863199776503

><pIC50 value against TTDS00247>
7.1249387366083

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -2.4848  -14.9916    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4859  -15.8190    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7711  -16.2319    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7729  -14.5789    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0575  -14.9880    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0568  -15.8148    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3415  -16.2258    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3736  -15.8110    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3688  -14.9811    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3471  -14.5738    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0896  -16.2208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8025  -15.8055    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5157  -16.2197    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2281  -15.8051    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2254  -14.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5043  -14.5697    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7948  -14.9866    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9377  -14.5630    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6543  -14.9718    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7692  -17.0569    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1972  -14.5795    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1961  -13.7534    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9098  -13.3411    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6252  -13.7538    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6223  -14.5831    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9080  -14.9916    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4813  -13.3414    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -5.3352  -14.9983    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9334  -13.7380    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6565  -15.7967    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3690  -16.2054    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0837  -15.7927    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0814  -14.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3643  -14.5535    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
 15 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
  3 20  1  0     0  0
  9 10  2  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
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
 22 27  1  0     0  0
 12 13  2  0     0  0
 25 28  1  0     0  0
  3  6  2  0     0  0
 18 29  2  0     0  0
 19 30  1  0     0  0
 13 14  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
 19 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.27572413039921

><pIC50 value against TTDS00247>
8.44369749923271

$$$$

  SciTegic01161211222D

 44 48  0  0  0  0            999 V2000
   -0.6875  -17.2112    0.0000 N   0  0
   -0.6832  -18.0408    0.0000 C   0  0
    0.0334  -18.4496    0.0000 C   0  0
    0.7503  -18.0334    0.0000 C   0  0
    0.7461  -17.2037    0.0000 N   0  0
    0.0249  -16.7903    0.0000 C   0  0
    1.4666  -18.4427    0.0000 N   0  0
    2.8027  -18.4746    0.0000 N   0  0
    2.1463  -17.9749    0.0000 C   0  0
    2.5300  -19.2535    0.0000 C   0  0
    1.7077  -19.2333    0.0000 C   0  0
    1.2810  -19.9343    0.0000 C   0  0
    1.6754  -20.6558    0.0000 C   0  0
    2.5010  -20.6720    0.0000 C   0  0
    2.9239  -19.9704    0.0000 C   0  0
    2.1662  -17.1501    0.0000 N   0  0
    2.8904  -16.7548    0.0000 C   0  0
    3.5923  -17.1867    0.0000 C   0  0
    4.3160  -16.7921    0.0000 C   0  0
    4.3363  -15.9664    0.0000 C   0  0
    3.6270  -15.5369    0.0000 C   0  0
    2.9061  -15.9338    0.0000 C   0  0
    2.1999  -15.5075    0.0000 C   0  0
   -1.3956  -18.4570    0.0000 N   0  0
    5.0202  -17.2220    0.0000 C   0  0
    5.0000  -18.0468    0.0000 O   0  0
    5.7447  -16.8271    0.0000 N   0  0
    6.4488  -17.2570    0.0000 C   0  0
    6.4260  -18.0828    0.0000 C   0  0
    7.1293  -18.5126    0.0000 C   0  0
    7.1683  -16.8625    0.0000 C   0  0
    7.8724  -17.2885    0.0000 C   0  0
    7.8535  -18.1168    0.0000 C   0  0
    7.1094  -19.3374    0.0000 C   0  0
   -2.1122  -18.0481    0.0000 C   0  0
   -2.8246  -18.4644    0.0000 C   0  0
   -3.5412  -18.0556    0.0000 C   0  0
    6.3852  -19.7325    0.0000 F   0  0
    7.8137  -19.7670    0.0000 F   0  0
    7.1044  -20.1583    0.0000 F   0  0
   -4.2535  -18.4718    0.0000 C   0  0
   -4.9701  -18.0630    0.0000 N   0  0
   -5.6825  -18.4791    0.0000 C   0  0
   -4.9744  -17.2379    0.0000 C   0  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
  2 24  1  0
  4  5  2  0
 19 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
 30 33  2  0
  4  7  1  0
 32 31  2  0
 31 28  1  0
 14 15  2  0
 15 10  1  0
 32 33  1  0
  7 11  1  0
 30 34  1  0
  9 16  1  0
 24 35  1  0
  1  2  1  0
 35 36  1  0
 16 17  1  0
 36 37  1  0
  1  6  2  0
 34 38  1  0
 17 18  2  0
 34 39  1  0
 10  8  1  0
 34 40  1  0
 18 19  1  0
 37 41  1  0
  8  9  2  0
 41 42  1  0
 19 20  2  0
 42 43  1  0
  9  7  1  0
 42 44  1  0
M  END

><pIC50 value against TTDS00008>
6.60380065290426

><pIC50 value against TTDS00247>
6.31425826139774

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    0.3944   -4.9541    0.0000 N   0  0
    0.3932   -5.7815    0.0000 C   0  0
    1.1081   -6.1944    0.0000 N   0  0
    1.1063   -4.5414    0.0000 C   0  0
    1.8216   -4.9505    0.0000 C   0  0
    1.8219   -5.7815    0.0000 C   0  0
    2.6131   -6.0364    0.0000 N   0  0
    3.1007   -5.3656    0.0000 N   0  0
    2.6119   -4.6935    0.0000 C   0  0
    3.0221   -3.9803    0.0000 C   0  0
    3.8482   -3.9801    0.0000 C   0  0
    4.2592   -3.2656    0.0000 C   0  0
    3.8453   -2.5510    0.0000 C   0  0
    3.0160   -2.5553    0.0000 C   0  0
    2.6087   -3.2703    0.0000 C   0  0
    1.1038   -3.7164    0.0000 N   0  0
    3.0245   -6.7515    0.0000 C   0  0
    2.6110   -7.4654    0.0000 C   0  0
    3.8495   -6.7528    0.0000 C   0  0
    5.0842   -3.2644    0.0000 C   0  0
    5.4978   -3.9783    0.0000 C   0  0
    5.9134   -4.6885    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
 20 21  1  0
  5  6  1  0
 21 22  3  0
M  END

><pIC50 value against TTDS00008>
5.31875876262441

><pIC50 value against TTDS00247>
5.52287874528034

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00008>
7.53760200210104

><pIC50 value against TTDS00247>
6.50863830616573

$$$$

  SciTegic01161211252D

 39 44  0  0  0  0            999 V2000
   -3.8806   -0.6790    0.0000 C   0  0
   -4.6893   -0.8393    0.0000 C   0  0
   -4.9549   -1.6189    0.0000 C   0  0
   -4.4140   -2.2418    0.0000 C   0  0
   -3.6016   -2.0837    0.0000 C   0  0
   -3.3340   -1.3006    0.0000 C   0  0
   -3.0608   -2.7067    0.0000 N   0  0
   -3.3250   -3.4919    0.0000 C   0  0
   -2.7818   -4.1113    0.0000 C   0  0
   -1.9696   -3.9533    0.0000 N   0  0
   -1.7018   -3.1701    0.0000 C   0  0
   -2.2485   -2.5486    0.0000 C   0  0
   -3.6128    0.1040    0.0000 C   0  0
   -0.6405    2.3825    0.0000 C   0  0
   -0.6504    1.5549    0.0000 C   0  0
    0.0571    1.1318    0.0000 C   0  0
    0.7815    1.5318    0.0000 C   0  0
    0.7915    2.3595    0.0000 C   0  0
    0.0840    2.7826    0.0000 C   0  0
   -1.3770    1.1513    0.0000 C   0  0
   -2.0844    1.5744    0.0000 C   0  0
   -2.1114   -0.0764    0.0000 N   0  0
   -1.3870    0.3237    0.0000 C   0  0
   -2.8188    0.3468    0.0000 C   0  0
   -2.8089    1.1743    0.0000 N   0  0
   -3.5899    1.4457    0.0000 N   0  0
   -4.0865    0.7805    0.0000 C   0  0
   -2.0724    2.4056    0.0000 N   0  0
   -1.4280   -4.5747    0.0000 C   0  0
    1.5109    2.7617    0.0000 N   0  0
    2.2191    2.3398    0.0000 C   0  0
    2.9385    2.7422    0.0000 C   0  0
    2.2077    1.5156    0.0000 O   0  0
    3.6467    2.3202    0.0000 C   0  0
    4.3661    2.7226    0.0000 C   0  0
    5.1096    2.3745    0.0000 C   0  0
    5.6696    2.9795    0.0000 C   0  0
    5.2672    3.6990    0.0000 C   0  0
    4.4586    3.5385    0.0000 C   0  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 20 21  2  0
 21 25  1  0
 24 22  1  0
 22 23  2  0
 23 20  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 13  1  0
 13 24  2  0
 21 28  1  0
 10 29  1  0
  1  2  2  0
 18 30  1  0
  2  3  1  0
 30 31  1  0
  3  4  2  0
 31 32  1  0
  4  5  1  0
 31 33  2  0
  5  6  2  0
 32 34  1  0
  6  1  1  0
 34 35  1  0
 35 36  1  0
  5  7  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 35  1  0
M  END

><pIC50 value against TTDS00008>
6.16115090926275

><pIC50 value against TTDS00247>
6.86966623150499

$$$$

  SciTegic01161211252D

 47 52  0  0  0  0            999 V2000
   14.2731  -12.2564    0.0000 N   0  0
   14.2774  -13.0860    0.0000 C   0  0
   14.9940  -13.4948    0.0000 C   0  0
   15.7109  -13.0785    0.0000 C   0  0
   15.7066  -12.2490    0.0000 N   0  0
   14.9855  -11.8356    0.0000 C   0  0
   16.4272  -13.4879    0.0000 N   0  0
   17.7633  -13.5199    0.0000 N   0  0
   17.1069  -13.0200    0.0000 C   0  0
   17.4906  -14.2986    0.0000 C   0  0
   16.6683  -14.2785    0.0000 C   0  0
   16.2416  -14.9794    0.0000 C   0  0
   16.6360  -15.7009    0.0000 C   0  0
   17.4615  -15.7172    0.0000 C   0  0
   17.8845  -15.0155    0.0000 C   0  0
   17.1268  -12.1952    0.0000 N   0  0
   17.8510  -11.7999    0.0000 C   0  0
   18.5529  -12.2318    0.0000 C   0  0
   19.2766  -11.8372    0.0000 C   0  0
   19.2969  -11.0115    0.0000 C   0  0
   18.5875  -10.5821    0.0000 C   0  0
   17.8667  -10.9791    0.0000 C   0  0
   17.1605  -10.5526    0.0000 C   0  0
   19.9808  -12.2671    0.0000 N   0  0
   20.7052  -11.8722    0.0000 C   0  0
   21.4093  -12.3032    0.0000 C   0  0
   20.7254  -11.0475    0.0000 O   0  0
   21.3856  -13.1285    0.0000 C   0  0
   22.0888  -13.5592    0.0000 C   0  0
   22.8150  -13.1650    0.0000 C   0  0
   22.8336  -12.3354    0.0000 C   0  0
   22.1298  -11.9084    0.0000 C   0  0
   22.0672  -14.3840    0.0000 C   0  0
   21.3422  -14.7777    0.0000 F   0  0
   22.7707  -14.8151    0.0000 F   0  0
   22.0605  -15.2081    0.0000 F   0  0
   13.5650  -13.5022    0.0000 N   0  0
   12.8489  -13.0886    0.0000 C   0  0
   12.1345  -13.5011    0.0000 C   0  0
   11.4200  -13.0885    0.0000 C   0  0
   10.7054  -13.5009    0.0000 N   0  0
    9.9948  -13.0848    0.0000 C   0  0
    9.2824  -13.4938    0.0000 C   0  0
    9.2780  -14.3192    0.0000 N   0  0
    9.9922  -14.7340    0.0000 C   0  0
   10.7109  -14.3233    0.0000 C   0  0
    8.5619  -14.7289    0.0000 C   0  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
 26 28  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  4  7  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 26  1  0
 15 10  1  0
 29 33  1  0
  7 11  1  0
 33 34  1  0
  9 16  1  0
 33 35  1  0
  1  2  1  0
 33 36  1  0
 16 17  1  0
  2 37  1  0
 37 38  1  0
  1  6  2  0
 17 18  2  0
 38 39  1  0
 10  8  1  0
 39 40  1  0
 18 19  1  0
 40 41  1  0
 41 42  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 41 46  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 21 22  2  0
 44 47  1  0
M  END

><pIC50 value against TTDS00008>
6.23507701535011

><pIC50 value against TTDS00247>
6.89279003035213

$$$$

  SciTegic01161211252D

 46 50  0  0  0  0            999 V2000
   15.0703  -17.1054    0.0000 N   0  0
   15.0746  -17.9350    0.0000 C   0  0
   15.7913  -18.3438    0.0000 C   0  0
   16.5082  -17.9276    0.0000 C   0  0
   16.5039  -17.0980    0.0000 N   0  0
   15.7827  -16.6846    0.0000 C   0  0
   17.2244  -18.3370    0.0000 N   0  0
   18.5605  -18.3689    0.0000 N   0  0
   17.9041  -17.8690    0.0000 C   0  0
   18.2878  -19.1476    0.0000 C   0  0
   17.4655  -19.1274    0.0000 C   0  0
   17.0388  -19.8285    0.0000 C   0  0
   17.4332  -20.5500    0.0000 C   0  0
   18.2588  -20.5662    0.0000 C   0  0
   18.6817  -19.8646    0.0000 C   0  0
   17.9240  -17.0443    0.0000 N   0  0
   18.6482  -16.6491    0.0000 C   0  0
   19.3501  -17.0808    0.0000 C   0  0
   20.0738  -16.6863    0.0000 C   0  0
   20.0940  -15.8607    0.0000 C   0  0
   19.3847  -15.4311    0.0000 C   0  0
   18.6639  -15.8281    0.0000 C   0  0
   17.9577  -15.4017    0.0000 C   0  0
   14.3622  -18.3512    0.0000 N   0  0
   20.7779  -17.1162    0.0000 C   0  0
   20.7578  -17.9410    0.0000 O   0  0
   21.5024  -16.7214    0.0000 N   0  0
   22.2065  -17.1512    0.0000 C   0  0
   22.1837  -17.9770    0.0000 C   0  0
   22.8870  -18.4068    0.0000 C   0  0
   22.9260  -16.7567    0.0000 C   0  0
   23.6301  -17.1828    0.0000 C   0  0
   23.6111  -18.0109    0.0000 C   0  0
   22.8671  -19.2316    0.0000 C   0  0
   13.6457  -17.9424    0.0000 C   0  0
   12.9333  -18.3586    0.0000 C   0  0
   12.2168  -17.9498    0.0000 C   0  0
   22.1429  -19.6267    0.0000 F   0  0
   23.5714  -19.6612    0.0000 F   0  0
   22.8621  -20.0526    0.0000 F   0  0
   11.5044  -18.3660    0.0000 C   0  0
   10.7878  -17.9571    0.0000 N   0  0
   10.0755  -18.3734    0.0000 C   0  0
   10.7835  -17.1322    0.0000 C   0  0
   11.4958  -16.7160    0.0000 C   0  0
   10.0797  -19.1984    0.0000 C   0  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
  2 24  1  0
  4  5  2  0
 19 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
 30 33  2  0
  4  7  1  0
 32 31  2  0
 31 28  1  0
 14 15  2  0
 15 10  1  0
 32 33  1  0
  7 11  1  0
 30 34  1  0
  9 16  1  0
 24 35  1  0
  1  2  1  0
 35 36  1  0
 16 17  1  0
 36 37  1  0
  1  6  2  0
 34 38  1  0
 17 18  2  0
 34 39  1  0
 10  8  1  0
 34 40  1  0
 18 19  1  0
 37 41  1  0
  8  9  2  0
 41 42  1  0
 19 20  2  0
 42 43  1  0
  9  7  1  0
 42 44  1  0
 20 21  1  0
 44 45  1  0
  2  3  2  0
 43 46  1  0
M  END

><pIC50 value against TTDS00008>
6.61439372640169

><pIC50 value against TTDS00247>
6.56224943717961

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
    7.7416  -10.5604    0.0000 N   0  0
    7.7459  -11.3901    0.0000 C   0  0
    8.4625  -11.7989    0.0000 C   0  0
    9.1794  -11.3827    0.0000 C   0  0
    9.1752  -10.5531    0.0000 N   0  0
    8.4540  -10.1397    0.0000 C   0  0
    9.8957  -11.7921    0.0000 N   0  0
   11.2318  -11.8240    0.0000 N   0  0
   10.5754  -11.3241    0.0000 C   0  0
   10.9591  -12.6027    0.0000 C   0  0
   10.1368  -12.5825    0.0000 C   0  0
    9.7101  -13.2836    0.0000 C   0  0
   10.1045  -14.0051    0.0000 C   0  0
   10.9301  -14.0213    0.0000 C   0  0
   11.3530  -13.3197    0.0000 C   0  0
   10.5953  -10.4994    0.0000 N   0  0
   11.3195  -10.1041    0.0000 C   0  0
   12.0214  -10.5359    0.0000 C   0  0
   12.7451  -10.1413    0.0000 C   0  0
   12.7654   -9.3157    0.0000 C   0  0
   12.0561   -8.8862    0.0000 C   0  0
   11.3352   -9.2832    0.0000 C   0  0
   10.6290   -8.8567    0.0000 C   0  0
    7.0335  -11.8062    0.0000 N   0  0
   13.4493  -10.5712    0.0000 C   0  0
   13.4291  -11.3960    0.0000 O   0  0
   14.1738  -10.1764    0.0000 N   0  0
   14.8779  -10.6063    0.0000 C   0  0
   14.8551  -11.4321    0.0000 C   0  0
   15.5584  -11.8619    0.0000 C   0  0
   16.2838  -11.4670    0.0000 C   0  0
   16.3015  -10.6379    0.0000 C   0  0
   15.5974  -10.2117    0.0000 C   0  0
   15.5378  -12.6866    0.0000 Br  0  0
  9 16  1  0
  1  2  1  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
  2 24  1  0
  4  5  2  0
 19 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
 15 10  1  0
 32 33  2  0
 33 28  1  0
  7 11  1  0
 30 34  1  0
M  END

><pIC50 value against TTDS00008>
6.33348201944512

><pIC50 value against TTDS00247>
5.26962153141236

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.1000   -9.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -9.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8417   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -9.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -9.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5042   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -7.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292   -9.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375  -10.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667  -10.7292    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  1  1  0     0  0
  7  3  1  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  2  0     0  0
 12 16  1  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 20  1  0     0  0
 17 12  1  0     0  0
 18 23  1  0     0  0
 19 13  1  0     0  0
 20 14  2  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 18  1  0     0  0
 26  9  1  0     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
  4  5  2  0     0  0
  8  7  2  0     0  0
 16 19  2  0     0  0
 18 24  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.69897000433602

><pIC50 value against TTDS00247>
6.60205999132796

$$$$

  SciTegic01161211252D

 36 40  0  0  0  0            999 V2000
   -4.6568   -4.3361    0.0000 N   0  0
   -4.6525   -5.1657    0.0000 C   0  0
   -3.9360   -5.5745    0.0000 C   0  0
   -3.2190   -5.1582    0.0000 C   0  0
   -3.2232   -4.3287    0.0000 N   0  0
   -3.9445   -3.9153    0.0000 C   0  0
   -2.5028   -5.5676    0.0000 N   0  0
   -1.1666   -5.5996    0.0000 N   0  0
   -1.8230   -5.0997    0.0000 C   0  0
   -1.4393   -6.3783    0.0000 C   0  0
   -2.2616   -6.3582    0.0000 C   0  0
   -2.6883   -7.0591    0.0000 C   0  0
   -2.2939   -7.7806    0.0000 C   0  0
   -1.4685   -7.7969    0.0000 C   0  0
   -1.0454   -7.0952    0.0000 C   0  0
   -1.8032   -4.2749    0.0000 N   0  0
   -1.0789   -3.8796    0.0000 C   0  0
   -0.3770   -4.3115    0.0000 C   0  0
    0.3467   -3.9169    0.0000 C   0  0
    0.3670   -3.0912    0.0000 C   0  0
   -0.3424   -2.6618    0.0000 C   0  0
   -1.0632   -3.0588    0.0000 C   0  0
   -1.7695   -2.6323    0.0000 C   0  0
   -5.3649   -5.5819    0.0000 N   0  0
    1.0509   -4.3468    0.0000 C   0  0
    1.0306   -5.1716    0.0000 O   0  0
    1.7753   -3.9519    0.0000 N   0  0
    2.4795   -4.3818    0.0000 C   0  0
    2.4566   -5.2076    0.0000 C   0  0
    3.1600   -5.6374    0.0000 C   0  0
    3.8854   -5.2425    0.0000 C   0  0
    3.9031   -4.4134    0.0000 C   0  0
    3.1990   -3.9873    0.0000 C   0  0
    3.1394   -6.4622    0.0000 C   0  0
    2.4148   -6.8568    0.0000 C   0  0
    3.8433   -6.8925    0.0000 C   0  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
  2 24  1  0
  4  5  2  0
 19 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
 15 10  1  0
 32 33  2  0
 33 28  1  0
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 30 34  1  0
  9 16  1  0
 34 35  1  0
  1  2  1  0
 34 36  1  0
M  END

><pIC50 value against TTDS00008>
7.76955107862173

><pIC50 value against TTDS00247>
7.67778070526608

$$$$

  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 TTDS00008>
5.65757731917779

><pIC50 value against TTDS00247>
5.92081875395237

$$$$

          08180812492D 1   1.00000     0.00000     0

 46 52  0     0  0            999 V2000
   -0.6662   -5.2204    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6675   -6.0480    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0455   -6.4608    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0436   -4.8075    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7617   -5.2164    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7609   -6.0454    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1943   -5.2180    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4762   -4.8003    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1934   -6.0469    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4774   -6.4572    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8048   -6.6012    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4667   -7.3540    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6488   -7.2619    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1620   -7.9233    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4920   -8.6771    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3135   -8.7656    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7966   -8.1033    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4759   -3.9753    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3825   -6.4594    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0964   -6.0459    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9096   -4.8069    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6203   -5.2216    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3352   -4.8113    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3373   -3.9854    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6187   -3.5716    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9069   -3.9842    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1913   -3.5736    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6175   -6.0466    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0899   -5.2203    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8029   -4.8069    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5189   -5.2184    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5175   -6.0477    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8039   -6.4573    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333   -4.8058    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9479   -5.2182    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6624   -4.8057    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6622   -3.9807    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9477   -3.5682    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.2327   -3.9861    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5203   -3.5772    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5159   -2.7519    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.2303   -2.3371    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9488   -2.7476    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7998   -2.3421    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8013   -3.9819    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0860   -3.5707    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 13  1  0     0  0
 23 24  2  0     0  0
 12 11  1  0     0  0
 24 25  1  0     0  0
 11  9  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 22 28  1  0     0  0
 12 13  2  0     0  0
 20 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  2  0     0  0
  1  2  2  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  2  0     0  0
 33 20  1  0     0  0
  5  8  1  0     0  0
 31 34  1  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  6 10  1  0     0  0
 35 36  1  0     0  0
 16 17  2  0     0  0
 36 37  1  0     0  0
 17 12  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
  9  7  1  0     0  0
  8 18  2  0     0  0
  7  8  1  0     0  0
  2 19  1  0     0  0
  9 10  1  0     0  0
 38 43  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 41 42  1  0     0  0
 42 43  1  0     0  0
 19 20  1  0     0  0
 41 44  1  0     0  0
  5  4  2  0     0  0
 30 45  1  0     0  0
  7 21  1  0     0  0
 45 46  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.30102999566398

><pIC50 value against TTDS00247>
6.74472749489669

$$$$

          11280715492D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    1.0250  -24.9564    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0237  -25.7849    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7380  -26.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7360  -24.5410    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4509  -24.9525    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4518  -25.7803    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1666  -26.1892    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8811  -25.7761    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8804  -24.9449    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1603  -24.5355    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1556  -23.7096    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8716  -23.2949    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5828  -23.7096    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2938  -23.2911    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2895  -22.4643    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5677  -22.0581    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8600  -22.4747    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5597  -21.2324    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2742  -20.8102    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5846  -24.5309    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.7334  -23.7151    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0181  -23.3069    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0154  -22.4811    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3055  -23.7198    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3048  -26.1948    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4086  -25.7835    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1229  -26.1936    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8364  -25.7823    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5507  -26.1923    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2650  -25.7811    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9769  -26.1874    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9822  -27.0135    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2688  -27.4271    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5456  -27.0192    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6982  -27.4251    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4101  -27.0063    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7024  -28.2464    0.0000 O   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
 16 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 13 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
 10  5  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 22 24  1  0     0  0
  2  3  2  0     0  0
  2 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  3  6  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  7  8  1  0     0  0
 32 35  1  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
 17 12  1  0     0  0
 35 37  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.56863623584101

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

  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 TTDS00008>
6.92445303860747

><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 TTDS00008>
5.58502665202918

><pIC50 value against TTDS00247>
6.48148606012211

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
   -4.1022  -13.4249    0.0000 N   0  0
   -4.1022  -14.2544    0.0000 C   0  0
   -3.3876  -14.6670    0.0000 C   0  0
   -2.6687  -14.2544    0.0000 C   0  0
   -2.6687  -13.4249    0.0000 N   0  0
   -3.3876  -13.0078    0.0000 C   0  0
   -1.9545  -14.6675    0.0000 N   0  0
   -0.6187  -14.7063    0.0000 N   0  0
   -1.2724  -14.2032    0.0000 C   0  0
   -0.8953  -15.4837    0.0000 C   0  0
   -1.7175  -15.4593    0.0000 C   0  0
   -2.1478  -16.1580    0.0000 C   0  0
   -1.7572  -16.8816    0.0000 C   0  0
   -0.9317  -16.9021    0.0000 C   0  0
   -0.5051  -16.2026    0.0000 C   0  0
   -1.2483  -13.3785    0.0000 N   0  0
   -0.5221  -12.9870    0.0000 C   0  0
    0.1777  -13.4225    0.0000 C   0  0
    0.9033  -13.0317    0.0000 C   0  0
    0.9280  -12.2061    0.0000 C   0  0
    0.2208  -11.7730    0.0000 C   0  0
   -0.5021  -12.1663    0.0000 C   0  0
   -1.2061  -11.7360    0.0000 C   0  0
    1.6053  -13.4652    0.0000 N   0  0
    2.3317  -13.0740    0.0000 C   0  0
    3.0336  -13.5076    0.0000 C   0  0
    2.3563  -12.2494    0.0000 O   0  0
   -4.8167  -14.6670    0.0000 N   0  0
    3.0069  -14.3331    0.0000 C   0  0
    3.7080  -14.7665    0.0000 C   0  0
    4.4354  -14.3753    0.0000 C   0  0
    4.4573  -13.5464    0.0000 C   0  0
    3.7556  -13.1166    0.0000 C   0  0
    5.1823  -13.1527    0.0000 Cl  0  0
    3.6831  -15.5911    0.0000 Cl  0  0
  1  2  1  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
  2 28  1  0
 26 29  2  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
 15 10  1  0
 32 33  2  0
 33 26  1  0
  7 11  1  0
 32 34  1  0
  9 16  1  0
 30 35  1  0
M  END

><pIC50 value against TTDS00008>
5.19620159201033

><pIC50 value against TTDS00247>
6.27572413039921

$$$$

          11280714562D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
   -1.3750    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875    0.0250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5875    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875   -0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0833    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -3.1250    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7958    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3250    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -0.7625    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9250   -4.6875    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8000    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -2.3375    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2250   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500    4.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8750    2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1875    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208    3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375    3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125    5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125    4.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    4.9792    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  3  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
 14  8  1  1     0  0
  9 13  2  0     0  0
 10  4  1  0     0  0
 11  3  1  1     0  0
 12 25  1  0     0  0
 13  6  1  0     0  0
 14 19  1  0     0  0
 15  8  1  0     0  0
 16  8  1  0     0  0
 17 11  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21 27  1  0     0  0
 22 10  1  0     0  0
 23 10  2  0     0  0
 24 15  1  0     0  0
 25 16  1  0     0  0
 26  7  1  0     0  0
 27 29  2  0     0  0
 28 22  2  0     0  0
 29 23  1  0     0  0
 30 21  1  0     0  0
 31 12  1  0     0  0
 32 30  2  0     0  0
 33 30  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
  5  4  2  0     0  0
  7  9  1  0     0  0
 14 20  1  0     0  0
 28 27  1  0     0  0
 12 24  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.92445303860747

><pIC50 value against TTDS00247>
7.3767507096021

$$$$

          11280715392D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.2167    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292    2.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7917    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292    0.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6500   -2.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6417    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417    3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417    3.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3542    4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875    1.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3625   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542    5.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9375   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750    3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542    2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750    3.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417    5.5917    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  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  3  2  0     0  0
 11 19  1  0     0  0
 12 10  1  0     0  0
 13  7  1  0     0  0
 14 13  2  0     0  0
 15 26  1  0     0  0
 16 14  1  0     0  0
 17  9  1  0     0  0
 18  8  1  0     0  0
 19 20  1  0     0  0
 20 28  1  0     0  0
 21 16  1  0     0  0
 22 11  1  0     0  0
 23 11  1  0     0  0
 24 25  2  0     0  0
 25 13  1  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28 17  1  0     0  0
 29 24  1  0     0  0
 30 18  1  0     0  0
 31 21  1  0     0  0
  6  9  2  0     0  0
  5 12  2  0     0  0
 29 16  2  0     0  0
 15 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.95467702121334

><pIC50 value against TTDS00247>
7.43179827593301

$$$$

  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 TTDS00008>
6.22184874961636

><pIC50 value against TTDS00247>
7

$$$$

  Mrv0541 04051115152D          

 26 30  0  0  0  0            999 V2000
   -0.0881    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    0.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -0.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447    1.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167    0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    0.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915   -0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    0.7242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.9245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 20  1  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
 21  3  2  0  0  0  0
  4  6  1  0  0  0  0
 23  4  1  0  0  0  0
  5  6  2  0  0  0  0
  7  5  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 16 12  1  0  0  0  0
 14 13  1  0  0  0  0
 21 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  0  0  0  0
 26 25  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDS00247>
6.60205999132796

$$$$

          11280715492D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   12.7263   -1.4850    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7249   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4380   -2.7255    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4360   -1.0722    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1496   -1.4809    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1504   -2.3080    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8685   -2.7187    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5816   -2.3038    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5765   -1.4733    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8622   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8575   -0.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5722    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2821   -0.2370    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9917    0.1789    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9920    1.0047    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2669    1.4129    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5605    0.9944    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2589    2.2378    0.0000 O   0  0  0  0  0  0           0  0  0
   16.9720    2.6573    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2839   -1.0620    0.0000 Cl  0  0  0  0  0  0           0  0  0
   13.4332   -0.2472    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7193    0.1630    0.0000 C   0  0  3  0  0  0           0  0  0
   12.7166    0.9880    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0036   -0.2519    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0074   -2.7245    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2953   -2.3113    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5778   -2.7231    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8655   -2.3101    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8709   -1.4791    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1585   -1.0661    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4430   -1.4741    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4400   -2.3001    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1573   -2.7182    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  1  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 13 20  1  0     0  0
  9 10  2  0     0  0
  4 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 22 24  1  0     0  0
  2  3  2  0     0  0
  2 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
  3  6  1  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.53760200210104

><pIC50 value against TTDS00247>
7.69897000433602

$$$$

          11280714562D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
   -0.0625   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7250    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -1.2250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7708    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -4.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4833    0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9875    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -1.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2375   -5.7792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4875   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -3.4292    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5375   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625    3.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4375    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    1.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5000    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    4.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792    3.8958    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  3  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
 14  8  1  6     0  0
  9 13  2  0     0  0
 10  4  1  0     0  0
 11  3  1  1     0  0
 12 25  1  0     0  0
 13  6  1  0     0  0
 14 19  1  0     0  0
 15  8  1  0     0  0
 16  8  1  0     0  0
 17 11  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21 27  1  0     0  0
 22 10  1  0     0  0
 23 10  2  0     0  0
 24 15  1  0     0  0
 25 16  1  0     0  0
 26  7  1  0     0  0
 27 29  2  0     0  0
 28 22  2  0     0  0
 29 23  1  0     0  0
 30 21  1  0     0  0
 31 12  1  0     0  0
 32 30  2  0     0  0
 33 30  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
  5  4  2  0     0  0
  7  9  1  0     0  0
 14 20  1  0     0  0
 28 27  1  0     0  0
 12 24  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.92445303860747

><pIC50 value against TTDS00247>
7.3767507096021

$$$$

  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 TTDS00008>
5.69464863055338

><pIC50 value against TTDS00247>
7.14266750356873

$$$$

          08180812492D 1   1.00000     0.00000     0

 41 47  0     0  0            999 V2000
   12.8730  -11.9579    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8718  -12.7856    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5847  -13.1984    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5827  -11.5451    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3009  -11.9540    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3001  -12.7829    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7336  -11.9555    0.0000 N   0  0  3  0  0  0           0  0  0
   15.0154  -11.5378    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7326  -12.7845    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0166  -13.1948    0.0000 N   0  0  3  0  0  0           0  0  0
   16.3441  -13.3388    0.0000 N   0  0  0  0  0  0           0  0  0
   16.0061  -14.0916    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1881  -13.9994    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7012  -14.6609    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0312  -15.4147    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8527  -15.5031    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3358  -14.8408    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0152  -10.7128    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1567  -13.1970    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4428  -12.7835    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4489  -11.5444    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1596  -11.9591    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8744  -11.5488    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8766  -10.7230    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1580  -10.3091    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4461  -10.7217    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4494  -11.9578    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7363  -11.5444    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0203  -11.9560    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0217  -12.7852    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7354  -13.1949    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3058  -11.5433    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3096  -10.7199    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5992  -10.3074    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8823  -10.7162    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8802  -11.5422    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5951  -11.9593    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1694  -10.3010    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7305  -10.3111    0.0000 Cl  0  0  0  0  0  0           0  0  0
   17.1567  -12.7841    0.0000 Cl  0  0  0  0  0  0           0  0  0
   18.5914  -10.3110    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2 19  1  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  7 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 13  1  0     0  0
 23 24  2  0     0  0
 12 11  1  0     0  0
 24 25  1  0     0  0
 11  9  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 20 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 12 13  2  0     0  0
 28 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  2  0     0  0
 31 20  1  0     0  0
  1  2  2  0     0  0
 29 32  1  0     0  0
 32 33  1  0     0  0
 14 15  2  0     0  0
  5  8  1  0     0  0
 15 16  1  0     0  0
  6 10  1  0     0  0
 16 17  2  0     0  0
 32 37  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 17 12  1  0     0  0
 35 38  1  0     0  0
  9  7  1  0     0  0
 26 39  1  0     0  0
  8 18  2  0     0  0
 22 40  1  0     0  0
  7  8  1  0     0  0
 24 41  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.31875876262441

><pIC50 value against TTDS00247>
7.45593195564972

$$$$

  CDK    9/16/09,9:44

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.5652  -10.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641  -11.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789  -11.4735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953  -11.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925  -10.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -9.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -8.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -9.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -8.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580  -10.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723   -9.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728   -8.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -8.5853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -9.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002   -9.8312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837  -10.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7206   -8.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507  -11.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787  -12.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931  -12.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929  -13.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283  -14.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830  -14.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081  -14.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631  -14.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
  1  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 15 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2 19  2  0  0  0  0 
  4  5  2  0  0  0  0 
  3 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 13  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 11  2  0  0  0  0 
 11  8  1  0  0  0  0 
  5  6  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDS00247>
6.09691001300806

$$$$

          11280715542D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
   -4.2101  -15.9137    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2112  -16.7410    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4964  -17.1540    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4982  -15.5009    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7827  -15.9100    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7820  -16.7369    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0667  -17.1479    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3515  -16.7331    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3563  -15.9031    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0723  -15.4959    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6443  -15.4863    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0700  -15.8979    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7816  -15.4817    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7770  -14.6557    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0549  -14.2478    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6536  -14.6663    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4983  -15.8902    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5030  -16.7152    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2106  -15.4736    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9274  -15.8822    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9270  -16.7065    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6431  -17.1150    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3562  -16.6983    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3489  -15.8691    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6324  -15.4643    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6473  -17.9400    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.9261  -17.1531    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.9268  -17.9781    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3725  -14.2614    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6420  -18.7639    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4723  -17.9405    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8222  -17.9406    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6238  -14.6393    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3339  -14.2194    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0509  -14.6260    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7589  -14.2096    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7546  -13.3842    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0360  -12.9770    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3216  -13.3951    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4664  -12.9670    0.0000 C   0  0  0  0  0  0           0  0  0
 17 19  1  0     0  0
  4  1  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 10  5  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  2  3  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 11 12  2  0     0  0
 22 26  1  0     0  0
  5  6  1  0     0  0
  2 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  3  6  1  0     0  0
 16 29  1  0     0  0
 13 14  2  0     0  0
 26 30  1  0     0  0
  6  7  2  0     0  0
 26 31  1  0     0  0
 14 15  1  0     0  0
 26 32  1  0     0  0
  1  2  1  0     0  0
 25 33  1  0     0  0
 15 16  2  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 16 11  1  0     0  0
  7  8  1  0     0  0
 13 17  1  0     0  0
  5  4  1  0     0  0
 17 18  2  0     0  0
 34 39  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
  8  9  2  0     0  0
 37 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.76955107862173

><pIC50 value against TTDS00247>
7.76955107862173

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   15.3917   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3292   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8167   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5875   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0042   -3.0417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4042   -3.2917    0.0000 S   0  0  3  0  0  0           0  0  0
   15.7292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5500   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3292   -4.7875    0.0000 N   0  0  0  0  0  0           0  0  0
   16.5417   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7167   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8292   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7292    1.1208    0.0000 N   0  0  3  0  0  0           0  0  0
   16.5542    2.5458    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7250   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0917   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6417   -4.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8292   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9667    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7292    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5542    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3167    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6917   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3167   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1500   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4917   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3167    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7292   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9750    3.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9292   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 13  1  0     0  0
 15 30  1  0     0  0
 16 23  1  0     0  0
 17  6  2  0     0  0
 18  6  2  0     0  0
 19  3  2  0     0  0
 20 12  2  0     0  0
 21 14  2  0     0  0
 22 24  1  0     0  0
 23 25  1  0     0  0
 24 15  1  0     0  0
 25 15  1  0     0  0
 26  6  1  0     0  0
 27  7  1  0     0  0
 28 10  1  0     0  0
 29 11  1  0     0  0
 30 31  1  0     0  0
 31 27  1  0     0  0
 32 16  1  0     0  0
 33 26  1  0     0  0
 34 28  1  0     0  0
 35 29  1  0     0  0
 11 10  2  0     0  0
 34 35  1  0     0  0
  9 12  1  0     0  0
 20 21  1  0     0  0
 16 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.58502665202918

><pIC50 value against TTDS00247>
6.69897000433602

$$$$

          11280715122D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    2.1500   -5.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2792   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -6.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -5.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -5.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -5.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1875   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4 14  2  0     0  0
  5  8  1  0     0  0
  6 10  1  0     0  0
  7  6  1  0     0  0
  8 19  2  0     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11 13  1  0     0  0
 12  1  1  0     0  0
 13  6  2  0     0  0
 14 12  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  3  2  0     0  0
 18  1  1  0     0  0
 19 20  1  0     0  0
 20 12  2  0     0  0
 21  9  1  0     0  0
 22 11  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
  8  4  1  0     0  0
  5  3  1  0     0  0
  9 11  2  0     0  0
 24 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDS00247>
7.09691001300806

$$$$

  SciTegic12131016252D

 18 20  0  0  0  0            999 V2000
    8.0236  -19.4291    0.0000 N   0  0
    8.0224  -20.2565    0.0000 C   0  0
    8.7372  -20.6694    0.0000 N   0  0
    8.7354  -19.0164    0.0000 C   0  0
    9.4508  -19.4255    0.0000 C   0  0
    9.4511  -20.2565    0.0000 C   0  0
   10.2415  -20.5131    0.0000 N   0  0
   10.7299  -19.8406    0.0000 N   0  0
   10.2411  -19.1685    0.0000 C   0  0
   10.6512  -18.4553    0.0000 C   0  0
   11.4774  -18.4551    0.0000 C   0  0
   11.8884  -17.7406    0.0000 C   0  0
   11.4744  -17.0260    0.0000 C   0  0
   10.6452  -17.0303    0.0000 C   0  0
   10.2379  -17.7453    0.0000 C   0  0
    8.7330  -18.1914    0.0000 N   0  0
   11.8846  -16.3102    0.0000 C   0  0
   12.7134  -17.7394    0.0000 O   0  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
  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
M  END

><pIC50 value against TTDS00008>
6.6252516539899

><pIC50 value against TTDS00247>
6.7851561519523

$$$$

  SciTegic01161211252D

 43 48  0  0  0  0            999 V2000
   -0.7288  -10.9178    0.0000 N   0  0
   -0.7245  -11.7475    0.0000 C   0  0
   -0.0078  -12.1563    0.0000 C   0  0
    0.7091  -11.7401    0.0000 C   0  0
    0.7048  -10.9105    0.0000 N   0  0
   -0.0164  -10.4971    0.0000 C   0  0
    1.4253  -12.1494    0.0000 N   0  0
    2.7614  -12.1813    0.0000 N   0  0
    2.1050  -11.6815    0.0000 C   0  0
    2.4887  -12.9600    0.0000 C   0  0
    1.6664  -12.9399    0.0000 C   0  0
    1.2397  -13.6410    0.0000 C   0  0
    1.6341  -14.3625    0.0000 C   0  0
    2.4597  -14.3787    0.0000 C   0  0
    2.8826  -13.6771    0.0000 C   0  0
    2.1249  -10.8568    0.0000 N   0  0
    2.8491  -10.4615    0.0000 C   0  0
    3.5510  -10.8933    0.0000 C   0  0
    4.2747  -10.4987    0.0000 C   0  0
    4.2950   -9.6731    0.0000 C   0  0
    3.5857   -9.2436    0.0000 C   0  0
    2.8648   -9.6406    0.0000 C   0  0
    2.1586   -9.2141    0.0000 C   0  0
   -1.4369  -12.1636    0.0000 N   0  0
    4.9789  -10.9286    0.0000 C   0  0
    4.9587  -11.7534    0.0000 O   0  0
    5.7033  -10.5338    0.0000 N   0  0
    6.4075  -10.9637    0.0000 C   0  0
    6.3847  -11.7895    0.0000 C   0  0
    7.0880  -12.2193    0.0000 C   0  0
    7.1270  -10.5691    0.0000 C   0  0
    7.8310  -10.9953    0.0000 C   0  0
    7.8121  -11.8234    0.0000 C   0  0
    7.0680  -13.0441    0.0000 C   0  0
   -2.1534  -11.7549    0.0000 C   0  0
   -2.8658  -12.1711    0.0000 C   0  0
   -3.5824  -11.7622    0.0000 N   0  0
   -3.5873  -10.9373    0.0000 C   0  0
   -4.2999  -10.5286    0.0000 C   0  0
   -5.0147  -10.9413    0.0000 N   0  0
   -5.0124  -11.7673    0.0000 C   0  0
   -4.2953  -12.1806    0.0000 C   0  0
   -5.7297  -10.5297    0.0000 C   0  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
  2 24  1  0
  4  5  2  0
 19 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
 30 33  2  0
  4  7  1  0
 32 31  2  0
 31 28  1  0
 14 15  2  0
 15 10  1  0
 32 33  1  0
  7 11  1  0
 30 34  1  0
  9 16  1  0
 24 35  1  0
  1  2  1  0
 35 36  1  0
 16 17  1  0
 36 37  1  0
 37 38  1  0
  1  6  2  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 37 42  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 19 20  2  0
 40 43  1  0
M  END

><pIC50 value against TTDS00008>
5.67902332265718

><pIC50 value against TTDS00247>
5.81332613250026

$$$$

          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 TTDS00008>
5.76955107862173

><pIC50 value against TTDS00247>
5.09691001300806

$$$$

  CDK    9/16/09,9:46

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.2979  -10.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1240  -10.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3799   -9.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7089   -8.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0422   -9.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6022  -10.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474  -11.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0160  -11.9789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4283  -10.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6771  -11.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4787  -11.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0324  -11.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7789  -10.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9778  -10.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8104  -10.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9880  -10.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000  -11.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2563   -8.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0175  -12.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3023  -13.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3038  -14.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886  -14.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8757  -14.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1610  -14.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1599  -15.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8796  -15.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5913  -15.2814    0.0000 C   0  0  0  0  0  0  0  0  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 
 31 32  2  0  0  0  0 
  7  8  1  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  2  0  0  0  0 
  8 10  1  0  0  0  0 
 34 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.79588001734407

><pIC50 value against TTDS00247>
5.04095860767891

$$$$

  SciTegic01161211252D

 47 52  0  0  0  0            999 V2000
   15.5516  -22.8118    0.0000 N   0  0
   15.5559  -23.6414    0.0000 C   0  0
   16.2725  -24.0502    0.0000 C   0  0
   16.9894  -23.6340    0.0000 C   0  0
   16.9851  -22.8044    0.0000 N   0  0
   16.2640  -22.3910    0.0000 C   0  0
   17.7057  -24.0433    0.0000 N   0  0
   19.0417  -24.0752    0.0000 N   0  0
   18.3854  -23.5754    0.0000 C   0  0
   18.7691  -24.8539    0.0000 C   0  0
   17.9468  -24.8338    0.0000 C   0  0
   17.5201  -25.5349    0.0000 C   0  0
   17.9144  -26.2564    0.0000 C   0  0
   18.7400  -26.2725    0.0000 C   0  0
   19.1630  -25.5709    0.0000 C   0  0
   18.4053  -22.7507    0.0000 N   0  0
   19.1294  -22.3555    0.0000 C   0  0
   19.8313  -22.7872    0.0000 C   0  0
   20.5551  -22.3926    0.0000 C   0  0
   20.5753  -21.5671    0.0000 C   0  0
   19.8660  -21.1375    0.0000 C   0  0
   19.1452  -21.5345    0.0000 C   0  0
   18.4389  -21.1080    0.0000 C   0  0
   14.8435  -24.0575    0.0000 N   0  0
   21.2592  -22.8225    0.0000 C   0  0
   21.2390  -23.6473    0.0000 O   0  0
   21.9837  -22.4277    0.0000 N   0  0
   22.6878  -22.8576    0.0000 C   0  0
   22.6650  -23.6834    0.0000 C   0  0
   23.3683  -24.1132    0.0000 C   0  0
   23.4073  -22.4630    0.0000 C   0  0
   24.1113  -22.8892    0.0000 C   0  0
   24.0924  -23.7173    0.0000 C   0  0
   23.3483  -24.9380    0.0000 C   0  0
   14.1270  -23.6488    0.0000 C   0  0
   13.4146  -24.0650    0.0000 C   0  0
   12.6980  -23.6561    0.0000 C   0  0
   11.9856  -24.0724    0.0000 N   0  0
   11.2716  -23.6576    0.0000 C   0  0
   10.5613  -24.0702    0.0000 C   0  0
   10.5613  -24.8955    0.0000 N   0  0
   11.2778  -25.3066    0.0000 C   0  0
   11.9943  -24.8922    0.0000 C   0  0
    9.8474  -25.3090    0.0000 C   0  0
   22.6242  -25.3331    0.0000 F   0  0
   24.0527  -25.3675    0.0000 F   0  0
   23.3434  -25.7589    0.0000 F   0  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
  2 24  1  0
  4  5  2  0
 19 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
 30 33  2  0
  4  7  1  0
 32 31  2  0
 31 28  1  0
 14 15  2  0
 15 10  1  0
 32 33  1  0
  7 11  1  0
 30 34  1  0
  9 16  1  0
 24 35  1  0
  1  2  1  0
 35 36  1  0
 16 17  1  0
 36 37  1  0
  1  6  2  0
 37 38  1  0
 38 39  1  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  9  7  1  0
 41 44  1  0
 20 21  1  0
 34 45  1  0
  2  3  2  0
 34 46  1  0
 21 22  2  0
 34 47  1  0
M  END

><pIC50 value against TTDS00008>
6.93181413825384

><pIC50 value against TTDS00247>
6.43889861635094

$$$$

          11280715492D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   -0.2434   -9.3979    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2446  -10.2262    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4696  -10.6373    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4676   -8.9825    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1870   -9.3940    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1879  -10.2217    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.8137  -11.4605    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.9597   -8.1598    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2518   -7.7502    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2539   -6.9350    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9621   -6.5227    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6700   -6.9368    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6697   -7.7587    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  2 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
  2  3  2  0     0  0
 11 12  1  0     0  0
  5  6  1  0     0  0
 22 27  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
  4 28  1  0     0  0
 28 33  1  0     0  0
  3  6  1  0     0  0
 13 29  1  0     0  0
 13 14  1  0     0  0
 16 30  1  0     0  0
  6  7  2  0     0  0
 30 31  1  0     0  0
 32 33  1  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
 32 37  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.25963731050576

><pIC50 value against TTDS00247>
8.30102999566398

$$$$

          08180812492D 1   1.00000     0.00000     0

 46 52  0     0  0            999 V2000
   -4.6154    2.3284    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9050    2.7454    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9109    3.5647    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6257    3.9730    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3361    3.5560    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3318    2.7305    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.0952   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0932    1.4991    0.0000 C   0  0  0  0  0  0           0  0  0
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 11 10  2  0     0  0
 43 44  1  0     0  0
 20 21  2  0     0  0
 38 45  1  0     0  0
 10  7  1  0     0  0
 45 46  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.76955107862173

><pIC50 value against TTDS00247>
7.35654732351381

$$$$

          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 TTDS00008>
6.85387196432176

><pIC50 value against TTDS00247>
6.95860731484177

$$$$

          11280715002D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   10.2167   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292   -3.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -4.0000    0.0000 S   0  0  3  0  0  0           0  0  0
   10.5542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -5.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3667   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5417   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542    0.4125    0.0000 N   0  0  3  0  0  0           0  0  0
   11.3792    1.8375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5500   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -4.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4667   -4.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7917    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3792    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9750   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3167   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8000    2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0417    3.2583    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6250    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9292   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 13  1  0     0  0
 15 30  1  0     0  0
 16 24  1  0     0  0
 17  6  2  0     0  0
 18  6  2  0     0  0
 19  3  2  0     0  0
 20 12  2  0     0  0
 21 14  2  0     0  0
 22 23  1  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 15  1  0     0  0
 26  6  1  0     0  0
 27  7  1  0     0  0
 28 10  1  0     0  0
 29 11  1  0     0  0
 30 32  1  0     0  0
 31 16  1  0     0  0
 32 27  1  0     0  0
 33 34  1  0     0  0
 34 31  1  0     0  0
 35 26  1  0     0  0
 36 28  1  0     0  0
 37 29  1  0     0  0
 11 10  2  0     0  0
 36 37  1  0     0  0
  9 12  1  0     0  0
 20 21  1  0     0  0
 16 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.39794000867204

><pIC50 value against TTDS00247>
7.15490195998574

$$$$

          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 TTDS00008>
6.52287874528034

><pIC50 value against TTDS00247>
7.56863623584101

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.3917   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -8.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4667   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -9.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3292   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -8.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7917   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -9.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -9.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7917   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5125   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7917   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625  -10.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -9.4792    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 10  1  0     0  0
  9  3  1  0     0  0
 10  6  2  0     0  0
 11  4  1  0     0  0
 12 16  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 12  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 23  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 26  1  0     0  0
 26 20  1  0     0  0
 27 11  1  0     0  0
 28 11  1  0     0  0
  3  5  2  0     0  0
  7  8  2  0     0  0
 16 19  2  0     0  0
 20 24  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.53760200210104

><pIC50 value against TTDS00247>
6.34678748622466

$$$$

  CDK    9/16/09,9:48

 30 34  0  0  0  0  0  0  0  0999 V2000
    1.4653   -4.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -5.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -5.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -4.3258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -5.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894   -5.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815   -4.0644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528   -3.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -3.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -2.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   -3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   -3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -4.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904   -2.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -3.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -3.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326   -4.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -3.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576   -4.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -5.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -5.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -5.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   -6.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -6.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577   -7.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -7.7583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -7.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.3568    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 
  1 10  1  0  0  0  0 
  5  4  1  0  0  0  0 
 13 16  1  0  0  0  0 
  6  7  2  0  0  0  0 
 16 17  1  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  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  2  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 24  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 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
 25 26  2  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  1  0  0  0  0 
 27 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  7 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDS00247>
7.30102999566398

$$$$

  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 TTDS00008>
7.82390874094432

><pIC50 value against TTDS00247>
5.15490195998574

$$$$

          05080814042D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   19.1724  -19.1857    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8872  -19.5985    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6037  -19.1852    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6008  -18.3547    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1736  -18.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8836  -17.9470    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7119  -17.1446    0.0000 N   0  0  3  0  0  0           0  0  0
   18.8956  -17.0600    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5631  -17.8101    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7563  -17.9828    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2034  -17.3705    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3744  -16.5626    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6593  -16.1511    0.0000 N   0  0  0  0  0  0           0  0  0
   16.0469  -16.7040    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3837  -17.4572    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1276  -16.2261    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9720  -18.1721    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1480  -18.2564    0.0000 S   0  0  0  0  0  0           0  0  0
   14.9774  -19.0636    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6924  -19.4753    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3048  -18.9225    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1117  -19.0941    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2631  -16.5308    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4576  -19.5976    0.0000 O   0  0  0  0  0  0           0  0  0
   18.4570  -20.4226    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7422  -20.8345    0.0000 C   0  0  0  0  0  0           0  0  0
  5  1  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
  3  4  1  0     0  0
 12 16  2  0     0  0
  6  7  1  0     0  0
 15 17  1  0     0  0
 17 18  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
  4  6  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 17  2  0     0  0
  9 10  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  7 23  1  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  1  2  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDS00247>
6.33441900898205

$$$$

  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 TTDS00008>
6.69897000433602

><pIC50 value against TTDS00247>
6.8

$$$$

  SciTegic01161211222D

 41 45  0  0  0  0            999 V2000
   10.4549   -4.7531    0.0000 N   0  0
   10.4592   -5.5827    0.0000 C   0  0
   11.1758   -5.9915    0.0000 C   0  0
   11.8928   -5.5753    0.0000 C   0  0
   11.8885   -4.7456    0.0000 N   0  0
   11.1672   -4.3323    0.0000 C   0  0
   12.6089   -5.9846    0.0000 N   0  0
   13.9451   -6.0166    0.0000 N   0  0
   13.2887   -5.5168    0.0000 C   0  0
   13.6724   -6.7953    0.0000 C   0  0
   12.8501   -6.7752    0.0000 C   0  0
   12.4234   -7.4761    0.0000 C   0  0
   12.8178   -8.1977    0.0000 C   0  0
   13.6433   -8.2138    0.0000 C   0  0
   14.0663   -7.5122    0.0000 C   0  0
   13.3085   -4.6920    0.0000 N   0  0
   14.0328   -4.2967    0.0000 C   0  0
   14.7347   -4.7286    0.0000 C   0  0
   15.4584   -4.3340    0.0000 C   0  0
   15.4787   -3.5083    0.0000 C   0  0
   14.7692   -3.0789    0.0000 C   0  0
   14.0485   -3.4758    0.0000 C   0  0
   13.3422   -3.0494    0.0000 C   0  0
   16.1625   -4.7639    0.0000 N   0  0
   16.8869   -4.3690    0.0000 C   0  0
   17.5909   -4.7999    0.0000 C   0  0
   16.9072   -3.5442    0.0000 O   0  0
   17.5674   -5.6251    0.0000 C   0  0
   18.2705   -6.0560    0.0000 C   0  0
   18.9967   -5.6616    0.0000 C   0  0
   19.0154   -4.8322    0.0000 C   0  0
   18.3115   -4.4051    0.0000 C   0  0
   18.2490   -6.8807    0.0000 C   0  0
   17.5239   -7.2744    0.0000 F   0  0
   18.9524   -7.3117    0.0000 F   0  0
   18.2422   -7.7048    0.0000 F   0  0
    9.7468   -5.9989    0.0000 N   0  0
    9.0303   -5.5900    0.0000 C   0  0
    8.3179   -6.0063    0.0000 C   0  0
    7.6067   -5.5975    0.0000 C   0  0
    6.8930   -6.0113    0.0000 N   0  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
 26 28  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  4  7  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 26  1  0
 15 10  1  0
 29 33  1  0
  7 11  1  0
 33 34  1  0
  9 16  1  0
 33 35  1  0
  1  2  1  0
 33 36  1  0
 16 17  1  0
  2 37  1  0
  1  6  2  0
 37 38  1  0
 17 18  2  0
 38 39  1  0
 10  8  1  0
 39 40  1  0
 18 19  1  0
 40 41  1  0
M  END

><pIC50 value against TTDS00008>
5.83209218999852

><pIC50 value against TTDS00247>
5.87876854485038

$$$$

  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 TTDS00008>
5.8153085691824

><pIC50 value against TTDS00247>
7.36653154442041

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   13.7810  -25.7816    0.0000 N   0  0
   13.7798  -26.6089    0.0000 C   0  0
   14.4946  -27.0217    0.0000 N   0  0
   14.4927  -25.3688    0.0000 C   0  0
   15.2081  -25.7780    0.0000 C   0  0
   15.2084  -26.6089    0.0000 C   0  0
   16.0007  -26.8633    0.0000 N   0  0
   16.4871  -26.1930    0.0000 N   0  0
   15.9983  -25.5210    0.0000 C   0  0
   16.4085  -24.8078    0.0000 C   0  0
   17.2345  -24.8075    0.0000 C   0  0
   16.4024  -23.3828    0.0000 C   0  0
   15.9951  -24.0978    0.0000 C   0  0
   14.4903  -24.5438    0.0000 N   0  0
   17.2303  -23.3781    0.0000 C   0  0
   17.6421  -24.0942    0.0000 C   0  0
   18.4663  -24.0947    0.0000 C   0  0
   18.8796  -23.3797    0.0000 C   0  0
   18.4629  -22.6629    0.0000 C   0  0
   17.6400  -22.6660    0.0000 N   0  0
   16.4222  -27.5724    0.0000 C   0  0
   16.0186  -28.2920    0.0000 C   0  0
   17.2470  -27.5621    0.0000 C   0  0
   18.8728  -21.9471    0.0000 Cl  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 TTDS00008>
6.01772876696043

><pIC50 value against TTDS00247>
5.56863623584101

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -5.6431  -18.5500    0.0000 N   0  0
   -5.6443  -19.3773    0.0000 C   0  0
   -4.9294  -19.7902    0.0000 N   0  0
   -4.9312  -18.1372    0.0000 C   0  0
   -4.2159  -18.5463    0.0000 C   0  0
   -4.2156  -19.3774    0.0000 C   0  0
   -3.4251  -19.6332    0.0000 N   0  0
   -2.9368  -18.9615    0.0000 N   0  0
   -3.4256  -18.2893    0.0000 C   0  0
   -3.0154  -17.5762    0.0000 C   0  0
   -2.1893  -17.5759    0.0000 C   0  0
   -1.7783  -16.8615    0.0000 C   0  0
   -2.1922  -16.1468    0.0000 C   0  0
   -3.0215  -16.1511    0.0000 C   0  0
   -3.4288  -16.8661    0.0000 C   0  0
   -4.9337  -17.3122    0.0000 N   0  0
   -1.7821  -15.4310    0.0000 Cl  0  0
   -0.9533  -16.8603    0.0000 O   0  0
   -3.1682  -20.4174    0.0000 C   0  0  2  0  0  0
   -3.6528  -21.0851    0.0000 C   0  0
   -3.1675  -21.7523    0.0000 C   0  0
   -2.3830  -21.4969    0.0000 N   0  0
   -2.3835  -20.6720    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 TTDS00008>
6.7594507517174

><pIC50 value against TTDS00247>
7.52287874528034

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.4667   -9.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -9.1000    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5417   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -9.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -8.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8667   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -9.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7750   -9.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1542   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -7.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8667   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -9.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -4.1125    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 14  1  0     0  0
  9 11  3  0     0  0
 10  3  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 14  6  2  0     0  0
 15 20  1  0     0  0
 16  4  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19  7  1  0     0  0
 20 22  2  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 12  2  0     0  0
 24 13  2  0     0  0
 25 16  1  0     0  0
 26 16  1  0     0  0
 27 28  2  0     0  0
 28 24  1  0     0  0
  3  5  2  0     0  0
  7  8  2  0     0  0
 21 20  1  0     0  0
 27 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.79317412396815

><pIC50 value against TTDS00247>
6.11350927482752

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    8.5152    0.8042    0.0000 N   0  0
    8.5141   -0.0232    0.0000 C   0  0
    9.2289   -0.4360    0.0000 N   0  0
    9.2271    1.2170    0.0000 C   0  0
    9.9425    0.8078    0.0000 C   0  0
    9.9427   -0.0232    0.0000 C   0  0
   10.7332   -0.2798    0.0000 N   0  0
   11.2215    0.3927    0.0000 N   0  0
   10.7328    1.0648    0.0000 C   0  0
   11.1429    1.7780    0.0000 C   0  0
   11.9690    1.7783    0.0000 C   0  0
   12.3800    2.4927    0.0000 C   0  0
   11.9661    3.2073    0.0000 C   0  0
   11.1368    3.2031    0.0000 C   0  0
   10.7295    2.4881    0.0000 C   0  0
    9.2246    2.0420    0.0000 N   0  0
   13.2050    2.4939    0.0000 O   0  0
   10.7204    3.9153    0.0000 Br  0  0
   10.9883   -1.0644    0.0000 C   0  0
   10.4365   -1.6776    0.0000 C   0  0
   11.7954   -1.2357    0.0000 C   0  0
   13.6186    1.7800    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
 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
  5  6  1  0
 17 22  1  0
M  END

><pIC50 value against TTDS00008>
5.99139982823808

><pIC50 value against TTDS00247>
6.54363396687096

$$$$

  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 TTDS00008>
6.39685562737982

><pIC50 value against TTDS00247>
7.85387196432176

$$$$

  SciTegic01161211222D

 33 37  0  0  0  0            999 V2000
    6.9487  -23.1927    0.0000 N   0  0
    6.9530  -24.0223    0.0000 C   0  0
    7.6695  -24.4311    0.0000 C   0  0
    8.3865  -24.0149    0.0000 C   0  0
    8.3822  -23.1852    0.0000 N   0  0
    7.6609  -22.7718    0.0000 C   0  0
    9.1027  -24.4242    0.0000 N   0  0
   10.4389  -24.4561    0.0000 N   0  0
    9.7825  -23.9564    0.0000 C   0  0
   10.1662  -25.2350    0.0000 C   0  0
    9.3439  -25.2148    0.0000 C   0  0
    8.9172  -25.9158    0.0000 C   0  0
    9.3116  -26.6373    0.0000 C   0  0
   10.1370  -26.6535    0.0000 C   0  0
   10.5601  -25.9519    0.0000 C   0  0
    9.8023  -23.1316    0.0000 N   0  0
   10.5266  -22.7363    0.0000 C   0  0
   11.2285  -23.1682    0.0000 C   0  0
   11.9522  -22.7736    0.0000 C   0  0
   11.9725  -21.9479    0.0000 C   0  0
   11.2630  -21.5184    0.0000 C   0  0
   10.5423  -21.9153    0.0000 C   0  0
    9.8360  -21.4890    0.0000 C   0  0
    6.2406  -24.4385    0.0000 N   0  0
   12.6564  -23.2035    0.0000 C   0  0
   12.6361  -24.0283    0.0000 O   0  0
   13.3807  -22.8086    0.0000 N   0  0
   14.0850  -23.2385    0.0000 C   0  0
   14.0621  -24.0643    0.0000 C   0  0
   14.7655  -24.4941    0.0000 C   0  0
   15.4909  -24.0992    0.0000 C   0  0
   15.5086  -23.2700    0.0000 C   0  0
   14.8045  -22.8440    0.0000 C   0  0
  7 11  1  0
  9 16  1  0
  1  2  1  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
  2 24  1  0
  4  5  2  0
 19 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
 15 10  1  0
 32 33  2  0
 33 28  1  0
M  END

><pIC50 value against TTDS00008>
5.05467915920773

><pIC50 value against TTDS00247>
5.2098556349571

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
    8.7727  -12.3249    0.0000 N   0  0
    8.7727  -13.1544    0.0000 C   0  0
    9.4872  -13.5669    0.0000 C   0  0
   10.2062  -13.1544    0.0000 C   0  0
   10.2062  -12.3249    0.0000 N   0  0
    9.4872  -11.9078    0.0000 C   0  0
   10.9203  -13.5675    0.0000 N   0  0
   12.2562  -13.6063    0.0000 N   0  0
   11.6025  -13.1032    0.0000 C   0  0
   11.9796  -14.3837    0.0000 C   0  0
   11.1574  -14.3593    0.0000 C   0  0
   10.7271  -15.0580    0.0000 C   0  0
   11.1177  -15.7816    0.0000 C   0  0
   11.9431  -15.8021    0.0000 C   0  0
   12.3698  -15.1026    0.0000 C   0  0
   11.6266  -12.2785    0.0000 N   0  0
   12.3528  -11.8870    0.0000 C   0  0
   13.0526  -12.3225    0.0000 C   0  0
   13.7782  -11.9316    0.0000 C   0  0
   13.8028  -11.1061    0.0000 C   0  0
   13.0957  -10.6730    0.0000 C   0  0
   12.3727  -11.0662    0.0000 C   0  0
   11.6687  -10.6360    0.0000 C   0  0
   14.4802  -12.3652    0.0000 N   0  0
   15.2066  -11.9740    0.0000 C   0  0
   15.9085  -12.4076    0.0000 C   0  0
   15.2310  -11.1494    0.0000 O   0  0
    8.0582  -13.5669    0.0000 N   0  0
   15.8817  -13.2331    0.0000 C   0  0
   16.5829  -13.6665    0.0000 C   0  0
   17.3103  -13.2753    0.0000 C   0  0
   17.3322  -12.4463    0.0000 C   0  0
   16.6304  -12.0166    0.0000 C   0  0
   18.0572  -12.0526    0.0000 C   0  0
  9 16  1  0
  1  2  1  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
  2 28  1  0
 26 29  2  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
 15 10  1  0
 32 33  2  0
 33 26  1  0
  7 11  1  0
 32 34  1  0
M  END

><pIC50 value against TTDS00008>
6.55284196865778

><pIC50 value against TTDS00247>
6.30980391997149

$$$$

          11280715042D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    5.4667   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -8.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -9.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5417   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.2167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.5750   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167  -10.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -8.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -9.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8667   -7.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -9.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -2.3917    0.0000 O   0  5  0  0  0  0           0  0  0
    5.8667   -4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7750  -10.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1542   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -7.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8667   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917  -10.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -4.4417    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  7  1  0     0  0
  7 10  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10 15  1  0     0  0
 11 13  1  0     0  0
 12  3  1  0     0  0
 13  8  2  0     0  0
 14  6  1  0     0  0
 15 21  1  0     0  0
 16  6  2  0     0  0
 17  4  1  0     0  0
 18 12  1  0     0  0
 19 12  2  0     0  0
 20  9  1  0     0  0
 21 23  2  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
 24  7  2  0     0  0
 25 10  2  0     0  0
 26 17  1  0     0  0
 27 17  1  0     0  0
 28 29  2  0     0  0
 29 25  1  0     0  0
  3  5  2  0     0  0
  9 11  2  0     0  0
 22 21  1  0     0  0
 24 28  1  0     0  0
M  CHG  2   6   1  14  -1
M  END

><pIC50 value against TTDS00008>
6.04575749056067

><pIC50 value against TTDS00247>
6.68193666503724

$$$$

          11280715552D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   -0.4052   -1.3240    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4062   -2.1533    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3104   -2.5691    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3087   -0.9122    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0219   -1.3207    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0225   -2.1491    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7397   -2.5630    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4568   -2.1456    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4522   -1.3140    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7344   -0.9077    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7303   -0.0807    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4450    0.3384    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1609   -0.0735    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8751    0.3449    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8714    1.1728    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3064   -0.0852    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1198   -2.5636    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8320   -2.1508    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4076    0.3245    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4079    1.1466    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1178    1.5561    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8320    1.1460    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8316    0.3220    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1171   -0.0922    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5456   -2.5611    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4362    1.1569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1428    1.5827    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9564    2.3863    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1344    2.4573    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8130    1.6975    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1642   -0.8967    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.2565   -2.1498    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9680   -2.5567    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9737   -3.3802    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2618   -3.7952    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5440   -3.3867    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6888   -3.7878    0.0000 C   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
  2  3  2  0     0  0
 18 25  1  0     0  0
 26 27  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
 13 14  1  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
  6  7  2  0     0  0
 13 31  1  0     0  0
 25 32  1  0     0  0
 14 15  2  0     0  0
 15 27  1  0     0  0
 26 12  1  0     0  0
  1  2  1  0     0  0
  4 16  1  0     0  0
 25 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
  7  8  1  0     0  0
 34 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.69897000433602

><pIC50 value against TTDS00247>
8.22184874961636

$$$$

          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 TTDS00008>
5.60205999132796

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

  SciTegic01161211252D

 44 49  0  0  0  0            999 V2000
   11.2803    1.6592    0.0000 N   0  0
   11.2846    0.8296    0.0000 C   0  0
   12.0012    0.4208    0.0000 C   0  0
   12.7182    0.8370    0.0000 C   0  0
   12.7139    1.6666    0.0000 N   0  0
   11.9926    2.0800    0.0000 C   0  0
   13.4343    0.4277    0.0000 N   0  0
   14.7706    0.3957    0.0000 N   0  0
   14.1142    0.8956    0.0000 C   0  0
   14.4979   -0.3830    0.0000 C   0  0
   13.6756   -0.3629    0.0000 C   0  0
   13.2488   -1.0639    0.0000 C   0  0
   13.6432   -1.7854    0.0000 C   0  0
   14.4687   -1.8017    0.0000 C   0  0
   14.8918   -1.1000    0.0000 C   0  0
   14.1340    1.7204    0.0000 N   0  0
   14.8582    2.1156    0.0000 C   0  0
   15.5602    1.6838    0.0000 C   0  0
   16.2839    2.0784    0.0000 C   0  0
   16.3042    2.9041    0.0000 C   0  0
   15.5947    3.3335    0.0000 C   0  0
   14.8740    2.9365    0.0000 C   0  0
   14.1676    3.3630    0.0000 C   0  0
   16.9881    1.6484    0.0000 N   0  0
   17.7125    2.0434    0.0000 C   0  0
   18.4165    1.6124    0.0000 C   0  0
   17.7327    2.8681    0.0000 O   0  0
   18.3930    0.7871    0.0000 C   0  0
   19.0961    0.3563    0.0000 C   0  0
   19.8223    0.7506    0.0000 C   0  0
   19.8410    1.5801    0.0000 C   0  0
   19.1370    2.0072    0.0000 C   0  0
   19.0746   -0.4684    0.0000 C   0  0
   18.3495   -0.8621    0.0000 F   0  0
   19.7781   -0.8995    0.0000 F   0  0
   19.0677   -1.2926    0.0000 F   0  0
   10.5722    0.4134    0.0000 N   0  0
    9.8561    0.8269    0.0000 C   0  0
    9.8597    1.6566    0.0000 C   0  0
    9.1477    2.0700    0.0000 C   0  0
    8.4291    1.6602    0.0000 N   0  0
    8.4270    0.8323    0.0000 C   0  0
    9.1435    0.4144    0.0000 C   0  0
    7.7162    2.0755    0.0000 C   0  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
 26 28  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  4  7  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 26  1  0
 15 10  1  0
 29 33  1  0
  7 11  1  0
 33 34  1  0
  9 16  1  0
 33 35  1  0
  1  2  1  0
 33 36  1  0
 16 17  1  0
  2 37  1  0
 37 38  1  0
  1  6  2  0
 38 39  1  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  9  7  1  0
 41 44  1  0
M  END

><pIC50 value against TTDS00008>
5.76649623965887

><pIC50 value against TTDS00247>
5.86075078242839

$$$$

  SciTegic01161211233D

 28 32  0  0  0  0            999 V2000
   -1.8469  -12.7050    0.0000 C   0  0
   -1.8481  -13.5341    0.0000 C   0  0
   -1.1317  -13.9478    0.0000 C   0  0
   -0.4138  -13.5336    0.0000 C   0  0
   -0.4167  -12.7014    0.0000 C   0  0
   -1.1335  -12.2914    0.0000 C   0  0
    0.2977  -12.2853    0.0000 C   0  0
    1.0580  -12.6180    0.0000 N   0  0
    0.3848  -11.4623    0.0000 S   0  0
    1.1927  -11.2872    0.0000 C   0  0
    1.6064  -12.0004    0.0000 C   0  0
    2.4261  -11.9987    0.0000 C   0  0
    2.8386  -11.2856    0.0000 C   0  0
    2.4249  -10.5724    0.0000 C   0  0
    1.5990  -10.5724    0.0000 C   0  0
   -2.5642  -13.9468    0.0000 N   0  0
   -3.2799  -13.5330    0.0000 C   0  0
   -3.2788  -12.7064    0.0000 N   0  0
   -3.9935  -12.2926    0.0000 C   0  0
   -4.7108  -12.7054    0.0000 N   0  0
   -3.9925  -13.9476    0.0000 C   0  0
   -4.7082  -13.5372    0.0000 C   0  0
   -5.4194  -13.9516    0.0000 C   0  0
   -5.4161  -14.7765    0.0000 C   0  0
   -4.6957  -15.1849    0.0000 C   0  0
   -3.9874  -14.7681    0.0000 C   0  0
   -6.1296  -15.1940    0.0000 Cl  0  0
   -4.6890  -16.0116    0.0000 C   0  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
  9  7  1  0
 10 11  2  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
  1  2  2  0
 24 27  1  0
  5  7  1  0
 25 28  1  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDS00247>
6.52287874528034

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    6.7000    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4125    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292    3.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167    4.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8417    4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4125    2.3583    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6917    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667    4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250    1.1208    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8500    4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4125   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1292   -2.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1292    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2167    5.4167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5667   -0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667    1.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5542    3.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3 10  2  0     0  0
  4  3  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 14  1  0     0  0
 16  7  2  0     0  0
 17 24  1  0     0  0
 18 16  1  0     0  0
 19 30  1  0     0  0
 20  9  1  0     0  0
 21 15  1  0     0  0
 22 14  1  0     0  0
 23 29  1  0     0  0
 24 26  1  0     0  0
 25 10  1  0     0  0
 26 32  1  0     0  0
 27 17  1  0     0  0
 28 17  1  0     0  0
 29 25  2  0     0  0
 30 28  1  0     0  0
 31 27  1  0     0  0
 32 21  1  0     0  0
 33 22  1  0     0  0
 13 15  2  0     0  0
 11 18  2  0     0  0
 23  5  2  0     0  0
 12  9  2  0     0  0
 19 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7

><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 TTDS00008>
5.58502665202918

><pIC50 value against TTDS00247>
7.63827216398241

$$$$

  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 TTDS00008>
6.25649023527157

><pIC50 value against TTDS00247>
7.13667713987954

$$$$

  SciTegic01161211252D

 40 44  0  0  0  0            999 V2000
    7.6267  -11.5260    0.0000 N   0  0
    6.8279  -11.3200    0.0000 C   0  0
    6.2501  -11.9088    0.0000 C   0  0
    6.4710  -12.7038    0.0000 N   0  0
    7.2699  -12.9097    0.0000 C   0  0
    7.8478  -12.3209    0.0000 C   0  0
    8.2046  -10.9372    0.0000 C   0  0
    9.3603   -9.7595    0.0000 C   0  0
    8.5615   -9.5535    0.0000 C   0  0
    7.9836  -10.1424    0.0000 C   0  0
    9.0035  -11.1432    0.0000 C   0  0
    9.5813  -10.5543    0.0000 C   0  0
    9.9381   -9.1707    0.0000 C   0  0
   13.6325   -8.6278    0.0000 C   0  0
   13.2201   -9.3422    0.0000 C   0  0
   13.6325  -10.0567    0.0000 C   0  0
   14.4575  -10.0567    0.0000 C   0  0
   14.8700   -9.3422    0.0000 C   0  0
   14.4575   -8.6278    0.0000 C   0  0
   12.3950   -9.3422    0.0000 C   0  0
   11.9825   -8.6278    0.0000 C   0  0
   11.1575  -10.0567    0.0000 N   0  0
   11.9825  -10.0567    0.0000 C   0  0
   10.7450   -9.3422    0.0000 C   0  0
   11.1575   -8.6278    0.0000 N   0  0
   10.6054   -8.0146    0.0000 N   0  0
    9.8518   -8.3502    0.0000 C   0  0
   16.1075  -10.0566    0.0000 C   0  0
   15.6950  -10.7711    0.0000 O   0  0
   16.9325  -10.0566    0.0000 O   0  0
   17.3450  -10.7711    0.0000 C   0  0
   18.1700  -10.7711    0.0000 C   0  0
   18.5825  -11.4856    0.0000 C   0  0
   18.5825  -10.0566    0.0000 C   0  0
    5.8793  -13.2787    0.0000 C   0  0
    5.0857  -13.0536    0.0000 C   0  0
    4.4990  -13.6342    0.0000 O   0  0
    3.7033  -13.4164    0.0000 C   0  0
   12.3950   -7.9133    0.0000 N   0  0
   15.6950   -9.3422    0.0000 N   0  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  8  9  2  0
  9 10  1  0
 10  7  2  0
  7 11  1  0
 11 12  2  0
 12  8  1  0
  8 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 20 21  2  0
 21 25  1  0
 24 22  1  0
 22 23  2  0
 23 20  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 13  1  0
 13 24  2  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
  7  1  1  0
  4 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  1  2  1  0
 21 39  1  0
 18 40  1  0
 40 28  1  0
M  END

><pIC50 value against TTDS00008>
5.65757731917779

><pIC50 value against TTDS00247>
6

$$$$

  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 TTDS00008>
6.87289520163519

><pIC50 value against TTDS00247>
7.76955107862173

$$$$

          11280715122D 1   1.00000     0.00000     0

 27 30  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
    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
    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
    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
    0.7667   -2.8042    0.0000 C   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
    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
    0.2500   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500   -3.7042    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  4  1  0     0  0
 14 11  2  0     0  0
 15 18  1  0     0  0
 16  3  2  0     0  0
 17 15  2  0     0  0
 18 13  1  0     0  0
 19 20  2  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24 19  1  0     0  0
 25 24  1  0     0  0
 26 22  1  0     0  0
 27 23  1  0     0  0
  9  8  2  0     0  0
 26 27  1  0     0  0
  7 10  1  0     0  0
 19 12  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.42021640338319

><pIC50 value against TTDS00247>
5.85698519974591

$$$$

  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 TTDS00008>
6.12378215940836

><pIC50 value against TTDS00247>
8.65757731917779

$$$$

  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 TTDS00008>
6.97469413473523

><pIC50 value against TTDS00247>
9.25963731050576

$$$$

          01230816042D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -2.4681   -9.2791    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4693  -10.1065    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7544  -10.5194    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7562   -8.8664    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0409   -9.2755    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0374  -10.1086    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3183  -10.5199    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4021  -10.1027    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3987   -9.2696    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3251   -8.8537    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1177  -10.5132    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8311  -10.0988    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5427  -10.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2556  -10.0987    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2538   -9.2728    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5332   -8.8624    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8232   -9.2786    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9666   -8.8574    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6827   -9.2670    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3955   -8.8516    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1116   -9.2612    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1994  -10.0779    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0071  -10.2461    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -9.5299    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8621   -8.9192    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1806   -8.8670    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1794   -8.0409    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8932   -7.6286    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6085   -8.0413    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6057   -8.8706    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8913   -9.2791    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7559  -11.3444    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4646   -7.6289    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.8889  -10.1041    0.0000 Cl  0  0  0  0  0  0           0  0  0
  4  1  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5 10  1  0     0  0
 15 18  1  0     0  0
  6  7  1  0     0  0
 18 19  1  0     0  0
  7  8  2  0     0  0
 19 20  1  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
  8 11  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  2  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
  1 26  1  0     0  0
 14 15  2  0     0  0
  3 32  1  0     0  0
  5  4  2  0     0  0
 27 33  1  0     0  0
 15 16  1  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDS00247>
7.95860731484177

$$$$

  SciTegic01161211252D

 40 45  0  0  0  0            999 V2000
   -3.1489  -21.6659    0.0000 C   0  0
   -3.9557  -21.8257    0.0000 C   0  0
   -4.2208  -22.6035    0.0000 C   0  0
   -3.6811  -23.2250    0.0000 C   0  0
   -2.8706  -23.0673    0.0000 C   0  0
   -2.6035  -22.2860    0.0000 C   0  0
   -2.3310  -23.6888    0.0000 N   0  0
   -2.5946  -24.4723    0.0000 C   0  0
   -2.0527  -25.0902    0.0000 C   0  0
   -1.2423  -24.9326    0.0000 N   0  0
   -0.9751  -24.1512    0.0000 C   0  0
   -1.5205  -23.5312    0.0000 C   0  0
   -2.8818  -20.8846    0.0000 C   0  0
    0.0837  -18.6114    0.0000 C   0  0
    0.0739  -19.4370    0.0000 C   0  0
    0.7797  -19.8593    0.0000 C   0  0
    1.5024  -19.4600    0.0000 C   0  0
    1.5124  -18.6344    0.0000 C   0  0
    0.8066  -18.2123    0.0000 C   0  0
   -0.6511  -19.8398    0.0000 C   0  0
   -1.3568  -19.4176    0.0000 C   0  0
   -1.3838  -21.0646    0.0000 N   0  0
   -0.6610  -20.6655    0.0000 C   0  0
   -2.0896  -20.6424    0.0000 C   0  0
   -2.0797  -19.8168    0.0000 N   0  0
   -2.8588  -19.5461    0.0000 N   0  0
   -3.3544  -20.2097    0.0000 C   0  0
   -1.3449  -18.5884    0.0000 N   0  0
   -0.7020  -25.5526    0.0000 C   0  0
    2.2301  -18.2330    0.0000 N   0  0
    2.9367  -18.6540    0.0000 C   0  0
    2.9253  -19.4763    0.0000 O   0  0
    3.6545  -18.2526    0.0000 N   0  0
    3.6658  -17.4303    0.0000 C   0  0
    4.3647  -18.6783    0.0000 C   0  0
    4.3473  -19.4984    0.0000 C   0  0
    5.0497  -19.9192    0.0000 C   0  0
    5.7699  -19.5214    0.0000 C   0  0
    5.7832  -18.6980    0.0000 C   0  0
    5.0763  -18.2727    0.0000 C   0  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 20 21  2  0
 21 25  1  0
 24 22  1  0
 22 23  2  0
 23 20  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 13  1  0
 13 24  2  0
 21 28  1  0
 10 29  1  0
  1  2  2  0
 18 30  1  0
  2  3  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
  4  5  1  0
 31 33  1  0
  5  6  2  0
 33 34  1  0
  6  1  1  0
 33 35  1  0
 35 36  1  0
  5  7  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END

><pIC50 value against TTDS00008>
5.22184874961636

><pIC50 value against TTDS00247>
6.25649023527157

$$$$

  SciTegic01181116592D

 31 35  0  0  0  0            999 V2000
    9.7390   -8.2561    0.0000 C   0  0
   10.4547   -7.8433    0.0000 C   0  0
   10.4518   -7.0136    0.0000 C   0  0
    9.7372   -6.6049    0.0000 N   0  0
    9.0250   -7.8437    0.0000 N   0  0
    9.0263   -7.0157    0.0000 C   0  0
    8.2397   -6.7581    0.0000 C   0  0
    7.7514   -7.4278    0.0000 C   0  0
    8.2372   -8.0983    0.0000 N   0  0
   11.1654   -8.2534    0.0000 C   0  0
   11.1654   -9.0786    0.0000 C   0  0
   11.8790   -9.4895    0.0000 C   0  0
   12.5930   -9.0762    0.0000 C   0  0
   12.5890   -8.2478    0.0000 C   0  0
   11.8750   -7.8408    0.0000 C   0  0
   13.3078   -9.4862    0.0000 O   0  0
   14.0203   -9.0721    0.0000 C   0  0
   14.7352   -9.4821    0.0000 C   0  0
   15.4476   -9.0679    0.0000 N   0  0
   16.1624   -9.4829    0.0000 C   0  0
   16.8728   -9.0722    0.0000 C   0  0
   16.8747   -8.2478    0.0000 O   0  0
   16.1599   -7.8356    0.0000 C   0  0
   15.4433   -8.2479    0.0000 C   0  0
    7.8344   -6.0394    0.0000 C   0  0
    8.2535   -5.3285    0.0000 C   0  0
    7.8477   -4.6122    0.0000 N   0  0
    7.0227   -4.6055    0.0000 C   0  0
    6.6053   -5.3211    0.0000 C   0  0
    7.0137   -6.0345    0.0000 C   0  0
    6.6151   -3.8892    0.0000 O   0  0
 15 10  1  0
  2 10  1  0
  3  4  2  0
 13 16  1  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  6  1  0
  5  6  1  0
 10 11  2  0
  1  2  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 12  1  0
  5  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  2  3  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  7 25  1  0
 14 15  2  0
 28 31  2  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDS00247>
7.21467016498923

$$$$

  SciTegic07061118172D

 35 39  0  0  0  0            999 V2000
    0.3662   -6.3110    0.0000 C   0  0
   -0.3481   -6.7206    0.0000 C   0  0
   -0.3487   -7.5448    0.0000 C   0  0
    0.3662   -7.9583    0.0000 C   0  0
    1.0832   -7.5415    0.0000 N   0  0
    1.0802   -6.7187    0.0000 C   0  0
    0.3671   -8.7833    0.0000 O   0  0
   -1.0655   -7.9586    0.0000 N   0  0
   -1.7799   -7.5460    0.0000 C   0  0
   -2.4944   -7.9585    0.0000 C   0  0
   -1.7799   -6.7210    0.0000 O   0  0
   -3.2076   -7.5418    0.0000 C   0  0
   -3.9216   -7.9536    0.0000 C   0  0
   -3.9221   -8.7795    0.0000 C   0  0
   -3.2027   -9.1919    0.0000 C   0  0
   -2.4916   -8.7777    0.0000 C   0  0
   -4.6361   -9.1929    0.0000 N   0  0
   -5.3934   -8.8583    0.0000 C   0  0
   -5.9447   -9.4721    0.0000 C   0  0
   -5.5312  -10.1861    0.0000 C   0  0
   -4.7245  -10.0134    0.0000 C   0  0  1  0  0  0
   -4.1118  -10.5659    0.0000 C   0  0
   -4.2838  -11.3727    0.0000 N   0  0
   -5.0374  -11.7099    0.0000 C   0  0
   -4.9516  -12.5304    0.0000 C   0  0
   -4.1447  -12.7025    0.0000 C   0  0
   -3.7319  -11.9882    0.0000 C   0  0
    0.3654   -5.4860    0.0000 C   0  0
    1.0789   -5.0750    0.0000 N   0  0
    1.0785   -4.2508    0.0000 C   0  0
    0.3631   -3.8381    0.0000 C   0  0
   -0.3533   -4.2557    0.0000 N   0  0
   -0.3494   -5.0786    0.0000 C   0  0
    1.7928   -3.8380    0.0000 N   0  0
    2.5075   -4.2502    0.0000 C   0  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
  2  3  2  0
 21 22  1  6
  9 11  2  0
 22 23  1  0
 23 24  1  0
  5  6  1  0
 10 12  2  0
  6  1  2  0
 12 13  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
  1  2  1  0
  1 28  1  0
 13 14  2  0
 28 29  2  0
  4  7  2  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
  3  4  1  0
 31 32  1  0
 15 16  2  0
 32 33  2  0
 33 28  1  0
 16 10  1  0
 30 34  1  0
  3  8  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
6.36653154442041

><pIC50 value against TTDS00247>
6.92081875395237

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   -5.5223  -17.9208    0.0000 N   0  0
   -5.5234  -18.7482    0.0000 C   0  0
   -4.8086  -19.1610    0.0000 N   0  0
   -4.8104  -17.5080    0.0000 C   0  0
   -4.0950  -17.9172    0.0000 C   0  0
   -4.0948  -18.7482    0.0000 C   0  0
   -3.3043  -19.0040    0.0000 N   0  0
   -2.8160  -18.3323    0.0000 N   0  0
   -3.3047  -17.6602    0.0000 C   0  0
   -2.8946  -16.9470    0.0000 C   0  0
   -2.0685  -16.9467    0.0000 C   0  0
   -1.6575  -16.2323    0.0000 C   0  0
   -2.0714  -15.5177    0.0000 C   0  0
   -2.9007  -15.5219    0.0000 C   0  0
   -3.3080  -16.2369    0.0000 C   0  0
   -4.8129  -16.6830    0.0000 N   0  0
   -1.6612  -14.8018    0.0000 F   0  0
   -0.8325  -16.2311    0.0000 O   0  0
   -2.8921  -19.7187    0.0000 C   0  0
   -2.0671  -19.7191    0.0000 C   0  0
   -1.6550  -20.4338    0.0000 C   0  0
   -0.8300  -20.4342    0.0000 C   0  0
   -0.0041  -20.4337    0.0000 N   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
  4  1  1  0
 20 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 22 23  3  0
M  END

><pIC50 value against TTDS00008>
5.67162039656126

><pIC50 value against TTDS00247>
7.04575749056067

$$$$

  SciTegic12131016252D

 26 29  0  0  0  0            999 V2000
   14.4902  -24.3500    0.0000 N   0  0
   14.4891  -25.1773    0.0000 C   0  0
   15.2039  -25.5902    0.0000 N   0  0
   15.2021  -23.9372    0.0000 C   0  0
   15.9175  -24.3463    0.0000 C   0  0
   15.9177  -25.1774    0.0000 C   0  0
   16.7082  -25.4332    0.0000 N   0  0
   17.1965  -24.7615    0.0000 N   0  0
   16.7078  -24.0893    0.0000 C   0  0
   17.1179  -23.3762    0.0000 C   0  0
   17.9440  -23.3759    0.0000 C   0  0
   18.3550  -22.6615    0.0000 C   0  0
   17.9411  -21.9468    0.0000 C   0  0
   17.1118  -21.9511    0.0000 C   0  0
   16.7045  -22.6661    0.0000 C   0  0
   15.1996  -23.1122    0.0000 N   0  0
   18.3513  -21.2310    0.0000 Cl  0  0
   19.1800  -22.6603    0.0000 O   0  0
   17.1087  -26.1545    0.0000 C   0  0
   17.9336  -26.1682    0.0000 C   0  0
   18.3341  -26.8895    0.0000 C   0  0
   17.9079  -27.5945    0.0000 C   0  0
   18.3050  -28.3135    0.0000 C   0  0
   19.1301  -28.3316    0.0000 C   0  0
   19.5567  -27.6243    0.0000 N   0  0
   19.1581  -26.8989    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
 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
  4  1  1  0
 20 21  1  0
 21 22  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END

><pIC50 value against TTDS00008>
5.89279003035213

><pIC50 value against TTDS00247>
6.84163750790475

$$$$

          11280715042D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    5.4292   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -8.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8292   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -9.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -8.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375   -9.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2542   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -6.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5375   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542  -10.5625    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 12  1  0     0  0
 12 18  1  0     0  0
 13  3  1  0     0  0
 14 11  2  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  7  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 14  1  0     0  0
 22 11  1  0     0  0
 23 14  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 21  1  0     0  0
 27 22  2  0     0  0
 28 27  1  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
  4  5  2  0     0  0
  7  8  2  0     0  0
 29 30  1  0     0  0
 18 19  2  0     0  0
 28 23  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.30102999566398

><pIC50 value against TTDS00247>
7.16749108729376

$$$$

  CDK    9/16/09,9:20

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.8794    1.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109   -3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961   -3.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797   -3.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979   -1.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894    1.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045    1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162    1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494    2.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    1.7167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    2.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048    3.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880    2.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180    2.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -0.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958    1.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   -1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257   -3.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0 
  8  9  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  1  0  0  0  0 
 14 19  1  1  0  0  0 
  9 10  1  0  0  0  0 
 18 20  1  0  0  0  0 
 10 15  1  0  0  0  0 
 18 21  1  6  0  0  0 
  5  6  1  0  0  0  0 
 20 22  1  0  0  0  0 
  3  4  1  0  0  0  0 
 20 23  1  6  0  0  0 
  6  7  2  0  0  0  0 
 22 24  1  0  0  0  0 
 10 13  1  0  0  0  0 
 24 25  1  0  0  0  0 
 14 11  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26  1  1  0  0  0  0 
 11 12  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 15 28  1  6  0  0  0 
 14 15  1  0  0  0  0 
 10 29  1  1  0  0  0 
  7  2  1  0  0  0  0 
 13 30  1  6  0  0  0 
  2  3  2  0  0  0  0 
  6 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.36151074304536

><pIC50 value against TTDS00247>
5.71896663275227

$$$$

  CDK    9/16/09,10:6

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

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDS00247>
7.69897000433602

$$$$

  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 TTDS00008>
5.95860731484178

><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 TTDS00008>
5.79588001734407

><pIC50 value against TTDS00247>
6.14508697769215

$$$$

  CDK    9/16/09,9:55

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.9407   -4.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -3.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -4.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -4.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245   -4.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -3.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396   -4.7799    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -2.3039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798   -3.1293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -3.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -4.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -4.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -4.7738    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -5.6029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -1.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882   -4.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -4.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -4.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -4.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -3.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -4.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -5.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -5.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567   -4.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949   -4.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  4  5  2  0  0  0  0 
 14 17  1  0  0  0  0 
  7  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 12 18  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  4  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  2  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 24 25  1  0  0  0  0 
 12 13  1  0  0  0  0 
 24 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 13  1  2  0  0  0  0 
  7  2  1  0  0  0  0 
  1 14  1  0  0  0  0 
  2  3  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 25  2  0  0  0  0 
 14 15  2  0  0  0  0 
 28 31  1  0  0  0  0 
 15 11  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.52287874528034

><pIC50 value against TTDS00247>
7

$$$$

  SciTegic01161211252D

 30 34  0  0  0  0            999 V2000
   14.9635   -1.2853    0.0000 C   0  0
   14.2512   -1.6977    0.0000 C   0  0
   14.2529   -2.5235    0.0000 C   0  0
   14.9668   -2.9330    0.0000 C   0  0
   15.6791   -2.5206    0.0000 C   0  0
   15.6774   -1.6948    0.0000 C   0  0
   13.5331   -1.2882    0.0000 C   0  0
   13.5315   -0.4623    0.0000 C   0  0
   12.1070   -1.2910    0.0000 N   0  0
   12.8209   -1.7005    0.0000 C   0  0
   12.1053   -0.4652    0.0000 C   0  0
   12.8176   -0.0528    0.0000 N   0  0
   12.6484    0.7539    0.0000 N   0  0
   11.8249    0.8409    0.0000 C   0  0
   11.4902    0.0846    0.0000 C   0  0
   10.6836   -0.0887    0.0000 C   0  0
   10.1313    0.5242    0.0000 C   0  0
    9.3289    0.3507    0.0000 C   0  0
    9.0743   -0.4313    0.0000 C   0  0
    9.6265   -1.0442    0.0000 C   0  0
   10.4332   -0.8709    0.0000 C   0  0
    8.2676   -0.6047    0.0000 N   0  0
    7.7155    0.0041    0.0000 C   0  0
    6.9088   -0.1692    0.0000 C   0  0
    7.2065   -1.5643    0.0000 C   0  0
    8.0131   -1.3910    0.0000 C   0  0
    5.8451   -1.1248    0.0000 C   0  0
   14.2458   -0.0518    0.0000 N   0  0
   16.3909   -2.9320    0.0000 O   0  0
    6.6521   -0.9533    0.0000 N   0  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  2  0
  8 12  1  0
 11  9  1  0
  9 10  2  0
 10  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 22 26  1  0
 23 24  1  0
 25 26  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5 29  1  0
  8 28  1  0
 24 30  1  0
 30 25  1  0
 30 27  1  0
M  END

><pIC50 value against TTDS00008>
5.88605664769316

><pIC50 value against TTDS00247>
6.40230481407449

$$$$

  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 TTDS00008>
5.36051351073141

><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 TTDS00008>
6.74957999769111

><pIC50 value against TTDS00247>
7.85387196432176

$$$$

  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 TTDS00008>
6.8153085691824

><pIC50 value against TTDS00247>
7.33724216831843

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   17.3626   -7.3424    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7755   -8.0537    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6037   -8.0487    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7733   -6.6261    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5930   -6.6218    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0093   -7.3353    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8298   -7.3326    0.0000 N   0  0  0  0  0  0           0  0  0
   20.2443   -6.6166    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8286   -5.9040    0.0000 N   0  0  0  0  0  0           0  0  0
   19.0039   -5.9087    0.0000 N   0  0  0  0  0  0           0  0  0
   21.0783   -6.6190    0.0000 N   0  0  0  0  0  0           0  0  0
   21.4905   -7.3344    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0806   -8.0519    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4963   -8.7660    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3194   -8.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   22.7285   -8.0509    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3144   -7.3337    0.0000 C   0  0  0  0  0  0           0  0  0
   22.7414   -9.4710    0.0000 S   0  0  3  0  0  0           0  0  0
   23.1635  -10.1795    0.0000 C   0  0  3  0  0  0           0  0  0
   19.0165   -8.7621    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5347   -7.3432    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1205   -6.6294    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2970   -6.6323    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8869   -7.3482    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3026   -8.0648    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1268   -8.0620    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5278   -5.9017    0.0000 Cl  0  0  0  0  0  0           0  0  0
   14.8908   -8.7895    0.0000 O   0  0  0  0  0  0           0  0  0
   23.4493   -9.0492    0.0000 O   0  0  0  0  0  0           0  0  0
   22.0330   -9.8925    0.0000 O   0  0  0  0  0  0           0  0  0
   22.7567  -10.8951    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1752  -11.6015    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0001  -11.5944    0.0000 N   0  0  0  0  0  0           0  0  0
   24.4048  -10.8749    0.0000 C   0  0  0  0  0  0           0  0  0
   23.9846  -10.1623    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  2  0     0  0
 15 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
  3 20  1  0     0  0
  9 10  2  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
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
 22 27  1  0     0  0
 12 13  2  0     0  0
 25 28  1  0     0  0
  3  6  2  0     0  0
 18 29  2  0     0  0
 13 14  1  0     0  0
 18 30  2  0     0  0
 19 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
  7  8  2  0     0  0
 19 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 TTDS00008>
8.76955107862173

><pIC50 value against TTDS00247>
8.2839966563652

$$$$

  SciTegic02211115552D

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

><pIC50 value against TTDS00008>
6.50863830616573

><pIC50 value against TTDS00247>
5.88272870434424

$$$$

  SciTegic01181116592D

 29 33  0  0  0  0            999 V2000
   -2.3030  -13.6488    0.0000 C   0  0
   -1.5871  -13.2357    0.0000 C   0  0
   -1.5900  -12.4057    0.0000 C   0  0
   -2.3048  -11.9968    0.0000 N   0  0
   -3.0175  -13.2362    0.0000 N   0  0
   -3.0162  -12.4078    0.0000 C   0  0
   -3.8038  -12.1505    0.0000 C   0  0
   -4.2918  -12.8200    0.0000 C   0  0
   -3.8058  -13.4909    0.0000 N   0  0
   -0.8759  -13.6460    0.0000 C   0  0
   -0.8760  -14.4718    0.0000 C   0  0
   -0.1621  -14.8828    0.0000 C   0  0
    0.5523  -14.4694    0.0000 C   0  0
    0.5483  -13.6405    0.0000 C   0  0
   -0.1661  -13.2332    0.0000 C   0  0
    1.2676  -14.8795    0.0000 O   0  0
    1.9803  -14.4652    0.0000 C   0  0
    2.6956  -14.8754    0.0000 C   0  0
    3.4085  -14.4611    0.0000 N   0  0
    4.1236  -14.8761    0.0000 C   0  0
    4.8342  -14.4654    0.0000 C   0  0
    4.8361  -13.6404    0.0000 O   0  0
    4.1211  -13.2281    0.0000 C   0  0
    3.4041  -13.6405    0.0000 C   0  0
   -4.0581  -11.3636    0.0000 C   0  0
   -3.5725  -10.6973    0.0000 C   0  0
   -4.0561  -10.0295    0.0000 N   0  0
   -4.8406  -10.2831    0.0000 N   0  0
   -4.8418  -11.1075    0.0000 C   0  0
 14 15  2  0
 15 10  1  0
  2 10  1  0
  3  4  2  0
 13 16  1  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  6  1  0
  5  6  1  0
 10 11  2  0
  1  2  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 11 12  1  0
  5  1  1  0
 12 13  2  0
  2  3  1  0
 13 14  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 25  2  0
  7 25  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00247>
5.48148606012211

$$$$

  SciTegic12131016252D

 25 27  0  0  0  0            999 V2000
   12.4861  -25.2541    0.0000 N   0  0
   12.4849  -26.0815    0.0000 C   0  0
   13.1997  -26.4944    0.0000 N   0  0
   13.1979  -24.8414    0.0000 C   0  0
   13.9133  -25.2505    0.0000 C   0  0
   13.9136  -26.0815    0.0000 C   0  0
   14.7041  -26.3374    0.0000 N   0  0
   15.1924  -25.6656    0.0000 N   0  0
   14.7036  -24.9935    0.0000 C   0  0
   15.1137  -24.2803    0.0000 C   0  0
   15.9399  -24.2801    0.0000 C   0  0
   16.3509  -23.5656    0.0000 C   0  0
   15.9369  -22.8510    0.0000 C   0  0
   15.1077  -22.8553    0.0000 C   0  0
   14.7004  -23.5703    0.0000 C   0  0
   13.1955  -24.0164    0.0000 N   0  0
   15.1046  -27.0586    0.0000 C   0  0
   15.9295  -27.0724    0.0000 C   0  0  1  0  0  0
   17.1759  -23.5644    0.0000 O   0  0
   16.3471  -22.1352    0.0000 O   0  0
   17.1721  -22.1325    0.0000 C   0  0
   17.5894  -24.2783    0.0000 C   0  0
   16.3538  -26.3649    0.0000 C   0  0
   16.3300  -27.7937    0.0000 C   0  0
   17.1549  -27.8074    0.0000 O   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
  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
 19 22  1  0
 10 11  2  0
 18 23  1  1
 18 24  1  0
 11 12  1  0
 24 25  1  0
M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDS00247>
5.49485002168009

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   21.1438   -3.2920    0.0000 C   0  0
   20.3375   -3.4518    0.0000 C   0  0
   20.0727   -4.2290    0.0000 C   0  0
   20.6121   -4.8501    0.0000 C   0  0
   21.4219   -4.6925    0.0000 C   0  0
   21.6889   -3.9118    0.0000 C   0  0
   21.4107   -2.5113    0.0000 C   0  0
   24.3742   -0.2396    0.0000 C   0  0
   24.3644   -1.0647    0.0000 C   0  0
   25.0697   -1.4866    0.0000 C   0  0
   25.7920   -1.0877    0.0000 C   0  0
   25.8019   -0.2626    0.0000 C   0  0
   25.0966    0.1593    0.0000 C   0  0
   23.6399   -1.4672    0.0000 C   0  0
   22.9346   -1.0453    0.0000 C   0  0
   22.9077   -2.6912    0.0000 N   0  0
   23.6301   -2.2922    0.0000 C   0  0
   22.2024   -2.2692    0.0000 C   0  0
   22.2123   -1.4442    0.0000 N   0  0
   21.4336   -1.1736    0.0000 N   0  0
   20.9384   -1.8369    0.0000 C   0  0
   22.9467   -0.2166    0.0000 N   0  0
   26.5192    0.1385    0.0000 N   0  0
   27.2252   -0.2822    0.0000 C   0  0
   27.2140   -1.1040    0.0000 O   0  0
   27.9426    0.1189    0.0000 O   0  0
   28.6486   -0.3017    0.0000 C   0  0
   29.3659    0.0994    0.0000 C   0  0
   30.0720   -0.3213    0.0000 C   0  0
   29.3772    0.9212    0.0000 C   0  0
   20.3443   -5.6271    0.0000 N   0  0
   19.5609   -5.8891    0.0000 C   0  0
   19.3948   -6.6934    0.0000 C   0  0
   20.0089   -7.2444    0.0000 N   0  0
   20.7927   -6.9866    0.0000 C   0  0
   20.9584   -6.1781    0.0000 C   0  0
   19.8401   -8.0488    0.0000 C   0  0
 14 15  2  0
 15 19  1  0
 18 16  1  0
 16 17  2  0
 17 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
  7 18  2  0
 15 22  1  0
 12 23  1  0
  1  2  2  0
 23 24  1  0
  2  3  1  0
 24 25  2  0
  3  4  2  0
 24 26  1  0
  4  5  1  0
 26 27  1  0
  5  6  2  0
 27 28  1  0
  6  1  1  0
 28 29  1  0
  1  7  1  0
 28 30  1  0
  8  9  2  0
  4 31  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 31 32  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  9 14  1  0
 34 37  1  0
M  END

><pIC50 value against TTDS00008>
5.37335173152599

><pIC50 value against TTDS00247>
6.1791420105603

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   14.5652    0.5250    0.0000 N   0  0
   14.5641   -0.3023    0.0000 C   0  0
   15.2789   -0.7152    0.0000 N   0  0
   15.2771    0.9378    0.0000 C   0  0
   15.9925    0.5287    0.0000 C   0  0
   15.9927   -0.3024    0.0000 C   0  0
   16.7832   -0.5582    0.0000 N   0  0
   17.2715    0.1135    0.0000 N   0  0
   16.7828    0.7857    0.0000 C   0  0
   17.1929    1.4988    0.0000 C   0  0
   18.0190    1.4991    0.0000 C   0  0
   18.4300    2.2135    0.0000 C   0  0
   18.0161    2.9282    0.0000 C   0  0
   17.1868    2.9239    0.0000 C   0  0
   16.7795    2.2089    0.0000 C   0  0
   15.2746    1.7628    0.0000 N   0  0
   17.1837   -1.2795    0.0000 C   0  0
   18.0086   -1.2932    0.0000 C   0  0
   16.7594   -1.9869    0.0000 C   0  0
   18.4263    3.6440    0.0000 O   0  0
   19.2550    2.2147    0.0000 F   0  0
   15.9546    2.2050    0.0000 F   0  0
   19.2512    3.6467    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
 15 22  1  0
 10 11  2  0
 20 23  1  0
M  END

><pIC50 value against TTDS00008>
5.50584540598156

><pIC50 value against TTDS00247>
6.32239304727951

$$$$

  SciTegic01181116592D

 24 26  0  0  0  0            999 V2000
    2.3361    0.4667    0.0000 C   0  0
    2.3349   -0.3607    0.0000 C   0  0
    3.0497   -0.7735    0.0000 C   0  0
    3.7662   -0.3602    0.0000 C   0  0
    3.7633    0.4703    0.0000 C   0  0
    3.0479    0.8795    0.0000 C   0  0
    1.6215    0.8791    0.0000 N   0  0
    0.9344    0.4224    0.0000 C   0  0
    0.1657    0.7126    0.0000 O   0  0
   -0.3466    0.0659    0.0000 C   0  0
    0.1101   -0.6212    0.0000 C   0  0
    0.9046   -0.3990    0.0000 N   0  0
    4.4813   -0.7716    0.0000 S   0  0
    5.1951   -0.3579    0.0000 N   0  0
    4.0625   -1.4833    0.0000 O   0  0
    4.6917   -1.5667    0.0000 O   0  0
   -1.1665    0.1002    0.0000 C   0  0
   -1.5482    0.8329    0.0000 C   0  0
   -2.3717    0.8675    0.0000 C   0  0
   -2.8145    0.1704    0.0000 C   0  0
   -2.4278   -0.5632    0.0000 C   0  0
   -1.6055   -0.5943    0.0000 C   0  0
   -2.8672   -1.2614    0.0000 O   0  0
   -3.6388    0.2036    0.0000 O   0  0
 11 12  1  0
 12  8  2  0
  6  1  1  0
  4 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 13 16  2  0
  7  8  1  0
  8  9  1  0
 17 18  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
 22 17  1  0
 10 17  1  0
  9 10  1  0
 21 23  1  0
 10 11  2  0
 20 24  1  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDS00247>
5.49485002168009

$$$$

  SciTegic01161211252D

 30 34  0  0  0  0            999 V2000
   -1.9184  -12.4249    0.0000 N   0  0
   -2.7367  -12.5231    0.0000 C   0  0
   -3.0579  -13.2821    0.0000 C   0  0
   -1.7465  -13.8400    0.0000 C   0  0
   -1.4211  -13.0814    0.0000 C   0  0
   -2.8899  -14.7020    0.0000 C   0  0
   -1.1534  -10.0730    0.0000 C   0  0
   -1.9616  -10.2469    0.0000 C   0  0
   -2.2157  -11.0308    0.0000 C   0  0
   -1.6637  -11.6445    0.0000 C   0  0
   -0.8555  -11.4707    0.0000 C   0  0
   -0.6014  -10.6867    0.0000 C   0  0
   -0.9005   -9.2921    0.0000 C   0  0
    2.0259   -6.9698    0.0000 C   0  0
    2.0271   -7.7974    0.0000 C   0  0
    2.7417   -8.2095    0.0000 C   0  0
    3.4551   -7.7940    0.0000 C   0  0
    3.4554   -6.9720    0.0000 C   0  0
    2.7407   -6.5598    0.0000 C   0  0
    1.3101   -8.2109    0.0000 C   0  0
    0.5955   -7.7987    0.0000 C   0  0
    0.5984   -9.4448    0.0000 N   0  0
    1.3154   -9.0313    0.0000 C   0  0
   -0.1162   -9.0327    0.0000 C   0  0
   -0.1138   -8.2071    0.0000 N   0  0
   -0.8998   -7.9565    0.0000 N   0  0
   -1.3874   -8.6246    0.0000 C   0  0
    4.1667   -8.2031    0.0000 O   0  0
   -2.5650  -13.9436    0.0000 N   0  0
    0.5996   -6.9749    0.0000 N   0  0
  1  5  1  0
  2  3  1  0
  4  5  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 20 21  2  0
 21 25  1  0
 24 22  1  0
 22 23  2  0
 23 20  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 13  1  0
 13 24  2  0
 10  1  1  0
  7 13  1  0
 17 28  1  0
  1  2  1  0
  3 29  1  0
 29  4  1  0
 29  6  1  0
 21 30  1  0
M  END

><pIC50 value against TTDS00008>
7.01772876696043

><pIC50 value against TTDS00247>
8.69897000433602

$$$$

  SciTegic12131016252D

 19 21  0  0  0  0            999 V2000
   14.0277   -5.8791    0.0000 N   0  0
   14.0266   -6.7065    0.0000 C   0  0
   14.7414   -7.1194    0.0000 N   0  0
   14.7396   -5.4664    0.0000 C   0  0
   15.4550   -5.8755    0.0000 C   0  0
   15.4552   -6.7065    0.0000 C   0  0
   16.2457   -6.9624    0.0000 N   0  0
   16.7340   -6.2906    0.0000 N   0  0
   16.2453   -5.6185    0.0000 C   0  0
   16.6554   -4.9053    0.0000 C   0  0
   17.4815   -4.9051    0.0000 C   0  0
   17.8925   -4.1906    0.0000 C   0  0
   17.4786   -3.4760    0.0000 C   0  0
   16.6493   -3.4803    0.0000 C   0  0
   16.2420   -4.1953    0.0000 C   0  0
   14.7371   -4.6414    0.0000 N   0  0
   18.7175   -4.1894    0.0000 O   0  0
   17.8888   -2.7602    0.0000 O   0  0
   18.7137   -2.7575    0.0000 C   0  0
  9  5  1  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
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
M  END

><pIC50 value against TTDS00008>
5.97469413473523

><pIC50 value against TTDS00247>
6.31069114087638

$$$$

  CDK    9/16/09,9:44

 30 34  0  0  0  0  0  0  0  0999 V2000
   10.7232   -9.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4393   -9.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4365   -8.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7214   -7.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1505   -9.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1505  -10.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8643  -10.7026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5787  -10.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5748   -9.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8603   -9.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0088   -9.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0111   -8.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2952   -7.8118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765   -8.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782   -9.0575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2947   -9.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8674  -11.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1522  -11.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1527  -12.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5797  -11.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5838  -12.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8693  -13.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624   -7.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8568   -8.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4366  -10.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8750  -14.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2058  -14.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4668  -15.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2945  -15.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5422  -14.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  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 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
 27 28  2  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.46852108295775

><pIC50 value against TTDS00247>
7.11350927482752

$$$$

  Mrv0541 04051115152D          

 30 34  0  0  0  0            999 V2000
    4.2322   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -1.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177   -1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -1.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0546   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1980    0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -0.1692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827   -0.4242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446    1.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995    2.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    3.2646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405    3.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  1  0  0  0  0
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 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
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 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 28  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00247>
8.69897000433602

$$$$

  SciTegic12131016252D

 35 38  0  0  0  0            999 V2000
   -4.0764    2.4084    0.0000 C   0  0
   -4.0776    1.5810    0.0000 N   0  0
   -3.3628    1.1681    0.0000 C   0  0
   -2.6463    1.5815    0.0000 C   0  0
   -2.6492    2.4120    0.0000 C   0  0
   -3.3646    2.8211    0.0000 N   0  0
   -4.7910    2.8207    0.0000 N   0  0
   -5.5054    2.4080    0.0000 C   0  0
   -3.3611    0.3453    0.0000 C   0  0
   -4.0773   -0.0664    0.0000 C   0  0
   -4.0778   -0.8906    0.0000 C   0  0
   -3.3629   -1.3041    0.0000 C   0  0
   -2.6460   -0.8874    0.0000 N   0  0
   -2.6490   -0.0645    0.0000 C   0  0
   -1.9355    0.3498    0.0000 O   0  0
   -1.2200   -0.0609    0.0000 C   0  0
   -1.2216   -0.8844    0.0000 C   0  0
   -0.5069   -1.2951    0.0000 C   0  0
    0.2075   -0.8807    0.0000 C   0  0
    0.2028   -0.0515    0.0000 C   0  0
   -0.5124    0.3554    0.0000 C   0  0
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    2.3573   -3.7608    0.0000 C   0  0
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    3.0653   -2.5162    0.0000 C   0  0
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  3  9  1  0
 29 30  1  0
  1  7  1  0
 30 31  2  0
 31 25  1  0
 14 15  1  0
 28 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  1  0
 32 34  1  0
  7  8  1  0
 32 35  1  0
M  END

><pIC50 value against TTDS00008>
5.48545224733971

><pIC50 value against TTDS00247>
5.24033215531037

$$$$

          08180812492D 1   1.00000     0.00000     0

 42 48  0     0  0            999 V2000
   -0.1620  -12.0587    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1632  -12.8863    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5497  -13.2992    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5477  -11.6459    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2659  -12.0547    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2650  -12.8837    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6985  -12.0562    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9803  -11.6386    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6975  -12.8853    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9815  -13.2956    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3090  -13.4396    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9710  -14.1923    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1530  -14.1002    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6662  -14.7616    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9962  -15.5155    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8176  -15.6039    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3008  -14.9415    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9801  -10.8136    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8783  -13.2978    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5922  -12.8843    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4138  -11.6452    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.5856  -12.0586    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.0148  -12.0566    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0133  -12.8859    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2997  -13.2957    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7292  -11.6441    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7255  -10.8206    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4359  -10.4081    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1527  -10.8171    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.1548  -11.6429    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4399  -12.0601    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8656  -10.4017    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2971  -10.8201    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5819  -10.4091    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  7 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 13  1  0     0  0
 23 24  2  0     0  0
 12 11  1  0     0  0
 24 25  1  0     0  0
 11  9  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 22 28  1  0     0  0
 12 13  2  0     0  0
 20 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  2  0     0  0
  1  2  2  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  2  0     0  0
 33 20  1  0     0  0
  5  8  1  0     0  0
 31 34  1  0     0  0
 34 35  1  0     0  0
 15 16  1  0     0  0
  6 10  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  9  7  1  0     0  0
 34 39  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
  8 18  2  0     0  0
 37 40  1  0     0  0
  7  8  1  0     0  0
 30 41  1  0     0  0
  2 19  1  0     0  0
 41 42  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.44369749923271

><pIC50 value against TTDS00247>
7

$$$$

  SciTegic01161211252D

 39 44  0  0  0  0            999 V2000
   -4.3895  -11.3946    0.0000 C   0  0
   -5.1961  -11.5544    0.0000 C   0  0
   -5.4610  -12.3319    0.0000 C   0  0
   -4.9215  -12.9533    0.0000 C   0  0
   -4.1114  -12.7956    0.0000 C   0  0
   -3.8443  -12.0145    0.0000 C   0  0
   -3.5718  -13.4169    0.0000 N   0  0
   -3.8353  -14.2002    0.0000 C   0  0
   -3.2937  -14.8179    0.0000 C   0  0
   -2.4835  -14.6603    0.0000 N   0  0
   -2.2165  -13.8792    0.0000 C   0  0
   -2.7617  -13.2593    0.0000 C   0  0
   -4.1224  -10.6135    0.0000 C   0  0
   -1.1578   -8.3410    0.0000 C   0  0
   -1.1678   -9.1664    0.0000 C   0  0
   -0.4622   -9.5885    0.0000 C   0  0
    0.2604   -9.1894    0.0000 C   0  0
    0.2703   -8.3641    0.0000 C   0  0
   -0.4353   -7.9420    0.0000 C   0  0
   -1.8925   -9.5690    0.0000 C   0  0
   -2.5981   -9.1470    0.0000 C   0  0
   -2.6250  -10.7935    0.0000 N   0  0
   -1.9024  -10.3945    0.0000 C   0  0
   -3.3306  -10.3715    0.0000 C   0  0
   -3.3206   -9.5461    0.0000 N   0  0
   -4.0996   -9.2754    0.0000 N   0  0
   -4.5949   -9.9388    0.0000 C   0  0
   -2.5860   -8.3180    0.0000 N   0  0
   -1.9434  -15.2801    0.0000 C   0  0
    0.9879   -7.9627    0.0000 N   0  0
    1.6942   -8.3836    0.0000 C   0  0
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    2.4118   -7.9824    0.0000 O   0  0
    3.1181   -8.4032    0.0000 C   0  0
    3.1044   -9.2234    0.0000 C   0  0
    3.8099   -9.6442    0.0000 C   0  0
    4.5284   -9.2428    0.0000 C   0  0
    4.5372   -8.4165    0.0000 C   0  0
    3.8310   -7.9995    0.0000 C   0  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 20 21  2  0
 21 25  1  0
 24 22  1  0
 22 23  2  0
 23 20  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 13  1  0
 13 24  2  0
 21 28  1  0
 10 29  1  0
  1  2  2  0
 18 30  1  0
  2  3  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
  4  5  1  0
 31 33  1  0
  5  6  2  0
 33 34  1  0
  6  1  1  0
 34 35  2  0
  5  7  1  0
 35 36  1  0
  7  8  1  0
 36 37  2  0
  7 12  1  0
 37 38  1  0
  8  9  1  0
 38 39  2  0
 39 34  1  0
M  END

><pIC50 value against TTDS00008>
5.38721614328026

><pIC50 value against TTDS00247>
6.16241156176449

$$$$

          11280715542D 1   1.00000     0.00000     0

 45 49  0     0  0            999 V2000
    2.4652   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4641   -2.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1789   -2.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8953   -2.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8925   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771   -1.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6105   -2.9549    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3243   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7494   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0284   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3180   -1.7184    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4643   -2.9519    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4652   -3.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1783   -2.5386    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.1774   -1.7136    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.3190   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.3183   -3.7557    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.4670   -5.4195    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.7507   -1.3043    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0363   -1.7170    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3217   -1.3046    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3215   -0.4796    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0416   -0.0668    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0434    0.7545    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3306    1.1707    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3856    0.7593    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3890   -0.0683    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3336    1.9957    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 21 22  1  0     0  0
  2  3  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 10 11  1  0     0  0
 14 24  2  0     0  0
  5  6  1  0     0  0
 24 25  1  0     0  0
 25 31  2  0     0  0
 11 12  2  0     0  0
 30 26  2  0     0  0
 26 14  1  0     0  0
 19 28  1  0     0  0
 12  8  1  0     0  0
 23 27  1  0     0  0
  6  1  2  0     0  0
  9 13  1  0     0  0
  1  2  1  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
  4  7  1  0     0  0
 26 32  1  0     0  0
 13 15  1  0     0  0
 32 33  1  0     0  0
  3  4  1  0     0  0
 31 34  1  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  7  8  1  0     0  0
  1 36  1  0     0  0
 15 17  2  0     0  0
 36 37  1  0     0  0
  8 29  2  0     0  0
 37 38  1  0     0  0
 16 18  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 18 19  2  0     0  0
 29  9  1  0     0  0
 19 20  1  0     0  0
  4  5  2  0     0  0
 39 44  1  0     0  0
 40 41  1  0     0  0
 41 42  1  0     0  0
 42 43  1  0     0  0
 43 44  1  0     0  0
 20 21  2  0     0  0
 42 45  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.24412514432751

><pIC50 value against TTDS00247>
8.22184874961636

$$$$

          11290713132D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
   -4.7017   -7.6755    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.7029   -8.5029    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9881   -8.9158    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2715   -8.5025    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2744   -7.6718    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9899   -7.2627    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5564   -8.9138    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5600   -9.7392    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8456  -10.1506    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1308   -9.7368    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1348   -8.9075    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8496   -8.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8544   -7.6749    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1424   -7.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4287   -7.6673    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2829   -7.2513    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2786   -6.4253    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4433   -6.0172    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1520   -6.4355    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9997   -7.6600    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.1508   -9.7103    0.0000 C   0  0  3  0  0  0           0  0  0
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    2.3258   -9.7113    0.0000 F   0  0  0  0  0  0           0  0  0
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    3.8370   -5.1743    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4120   -6.0102    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4178   -8.9149    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.4184   -9.7399    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9902   -6.0077    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5486   -4.7568    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2659   -5.1644    0.0000 N   0  0  3  0  0  0           0  0  0
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    5.2716   -5.9895    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1548  -10.5354    0.0000 F   0  0  0  0  0  0           0  0  0
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  4  5  1  0     0  0
 40 42  1  0     0  0
 16 20  1  0     0  0
 29 43  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.10790539730952

><pIC50 value against TTDS00247>
5.24033215531037

$$$$

          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 TTDS00008>
6.3767507096021

><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 TTDS00008>
5.1249387366083

><pIC50 value against TTDS00247>
6.72124639904717

$$$$

          11280715552D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
   -1.0957   -7.6295    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0968   -8.4584    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3806   -8.8739    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3822   -7.2179    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3306   -7.6262    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3312   -8.4543    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0480   -8.8679    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7647   -8.4508    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7601   -7.6195    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0428   -7.2135    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0386   -6.3869    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7529   -5.9680    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4684   -6.3797    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1823   -5.9615    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1785   -5.1341    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3846   -6.3913    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8100   -8.8684    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5218   -8.4558    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0982   -5.9820    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0984   -5.1602    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8080   -4.7510    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5217   -5.1608    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5214   -5.9845    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8073   -6.3983    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7418   -5.1431    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4505   -4.7243    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2713   -3.9209    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4517   -3.8431    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1246   -4.5984    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2339   -4.7487    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
 15 26  2  0     0  0
 25 12  2  0     0  0
  1  2  1  0     0  0
  4 16  1  0     0  0
  7  8  1  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  1  0     0  0
  2  3  2  0     0  0
 11 12  1  0     0  0
  5  6  1  0     0  0
 12 13  1  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  2  0     0  0
 22 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.60205999132796

><pIC50 value against TTDS00247>
6.82390874094432

$$$$

  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 TTDS00008>
5

><pIC50 value against TTDS00247>
7.69897000433602

$$$$

  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 TTDS00008>
6.28650945690606

><pIC50 value against TTDS00247>
7.61978875828839

$$$$

  CDK    9/16/09,9:46

 35 38  0  0  0  0  0  0  0  0999 V2000
   -3.0491   -3.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -3.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -2.3107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -5.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -5.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -4.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -5.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296   -5.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -4.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -3.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364   -4.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583   -4.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8459   -4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087   -5.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833   -5.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   -4.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -6.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289   -7.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957   -6.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8168   -6.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668   -4.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0060   -3.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902   -2.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -6.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -6.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -7.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -7.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -8.8253    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629   -9.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317   -8.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828   -8.8248    0.0000 C   0  0  0  0  0  0  0  0  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 
 31 32  1  0  0  0  0 
  7  8  1  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 32 34  1  0  0  0  0 
  8 10  1  0  0  0  0 
 32 35  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.50863830616573

><pIC50 value against TTDS00247>
5.34678748622466

$$$$

          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 TTDS00008>
6.76955107862173

><pIC50 value against TTDS00247>
6.85387196432176

$$$$

          11280715002D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    2.5417   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -0.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4458   -1.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8750    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8583   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917    1.9583    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3042    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 13  1  0     0  0
 15  6  2  0     0  0
 16  6  2  0     0  0
 17  3  2  0     0  0
 18 12  2  0     0  0
 19 14  2  0     0  0
 20  6  1  0     0  0
 21  7  1  0     0  0
 22 26  1  0     0  0
 23 10  1  0     0  0
 24 11  1  0     0  0
 25 21  1  0     0  0
 26 25  1  0     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 29 20  1  0     0  0
 30 23  1  0     0  0
 31 24  1  0     0  0
 11 10  2  0     0  0
 30 31  1  0     0  0
  9 12  1  0     0  0
 19 18  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.56863623584101

><pIC50 value against TTDS00247>
7.22184874961636

$$$$

          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 TTDS00008>
7.15490195998574

><pIC50 value against TTDS00247>
7

$$$$

          08180812492D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
   -0.3683  -19.9283    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3695  -20.7559    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3434  -21.1688    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3414  -19.5155    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0596  -19.9243    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0587  -20.7534    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4923  -19.9258    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7741  -19.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4913  -20.7549    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7753  -21.1651    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1028  -21.3091    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7647  -22.0619    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9468  -21.9699    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4599  -22.6312    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7899  -23.3850    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6114  -23.4736    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0945  -22.8111    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7739  -18.6833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0846  -21.1674    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7985  -20.7538    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2076  -19.5148    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9183  -19.9295    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6331  -19.5192    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6353  -18.6933    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167  -18.2795    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2047  -18.6922    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4892  -18.2816    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9153  -20.7545    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7919  -19.9283    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5050  -19.5148    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2210  -19.9263    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2196  -20.7556    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5059  -21.1653    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9355  -19.5137    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9354  -18.6887    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6498  -18.2762    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6497  -17.4512    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3641  -17.0386    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.3640  -16.2136    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0764  -17.4509    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  2 19  1  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  7 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 13  1  0     0  0
 23 24  2  0     0  0
 12 11  1  0     0  0
 24 25  1  0     0  0
 11  9  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 22 28  1  0     0  0
 12 13  2  0     0  0
 20 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  2  0     0  0
  1  2  2  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  2  0     0  0
 33 20  1  0     0  0
  5  8  1  0     0  0
 31 34  1  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  6 10  1  0     0  0
 35 36  1  0     0  0
 16 17  2  0     0  0
 36 37  1  0     0  0
 17 12  1  0     0  0
 37 38  1  0     0  0
  9  7  1  0     0  0
 38 39  1  0     0  0
  8 18  2  0     0  0
 38 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.3767507096021

><pIC50 value against TTDS00247>
6.44369749923271

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.7417   -9.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -9.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8167   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -9.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -8.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9917   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -9.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9917   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -7.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -9.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125  -10.7292    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 11  1  0     0  0
  9 12  1  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
 12 18  1  0     0  0
 13  4  1  0     0  0
 14  9  2  0     0  0
 15 22  1  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18 26  2  0     0  0
 19 25  1  0     0  0
 20  7  1  0     0  0
 21 15  1  0     0  0
 22 24  2  0     0  0
 23  9  1  0     0  0
 24 17  1  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27 16  2  0     0  0
 28 13  1  0     0  0
 29 13  1  0     0  0
  3  5  2  0     0  0
  7  8  2  0     0  0
 22 27  1  0     0  0
 12 19  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.16178077809237

><pIC50 value against TTDS00247>
5.16115090926275

$$$$

          11280715492D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   12.6599   -8.6506    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6586   -9.4781    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3721   -9.8933    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3701   -8.2400    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0889   -8.6466    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0897   -9.4736    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8037   -9.8866    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5176   -9.4694    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5123   -8.6436    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7976   -8.2346    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7928   -7.4097    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5036   -6.9953    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2141   -7.4051    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9289   -6.9915    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9246   -6.1656    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2036   -5.7552    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4920   -6.1759    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1956   -4.9302    0.0000 O   0  0  0  0  0  0           0  0  0
   16.9047   -4.5132    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2158   -8.2301    0.0000 Cl  0  0  0  0  0  0           0  0  0
   13.3675   -7.4152    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6530   -7.0073    0.0000 C   0  0  3  0  0  0           0  0  0
   12.6503   -6.1823    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9411   -7.4198    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9451   -9.8922    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2323   -9.4769    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5188   -9.8910    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8014   -9.4757    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7171   -8.6580    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9120   -8.4879    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4966   -9.2008    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0498   -9.8126    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  2  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 13 20  1  0     0  0
  9 10  2  0     0  0
  4 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 22 24  1  0     0  0
  2  3  1  0     0  0
  2 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.44369749923271

><pIC50 value against TTDS00247>
7.82390874094432

$$$$

          11280715542D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    2.4652   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4641   -2.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1789   -2.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8953   -2.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8925   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771   -1.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7507   -1.3043    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7532   -0.4785    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0427   -0.0663    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3259   -0.4754    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3241   -1.3014    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0391   -1.7182    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3871   -0.0604    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6105   -2.9549    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3243   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0360   -2.9531    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7494   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0284   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3180   -1.7184    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4643   -2.9519    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4652   -3.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1783   -2.5386    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8932   -2.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1774   -1.7136    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6072   -2.5371    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3190   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0326   -2.5363    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0321   -1.7105    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3122   -1.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6016   -1.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7491   -4.1850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7497   -5.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4651   -5.4218    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1815   -5.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1774   -4.1812    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3189   -3.7739    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8847   -1.3056    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  2  0     0  0
 18 19  1  0     0  0
  2  3  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  5  6  1  0     0  0
 17 21  1  0     0  0
  7 12  1  0     0  0
 21 22  1  0     0  0
  8  9  1  0     0  0
 21 23  1  0     0  0
  9 10  1  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 23 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  6  1  2  0     0  0
 26 27  2  0     0  0
 10 13  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  2  0     0  0
  4 14  1  0     0  0
 29 30  1  0     0  0
  1  7  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 14 15  1  0     0  0
 22 32  2  0     0  0
  7  8  1  0     0  0
 32 33  1  0     0  0
 15 16  2  0     0  0
 33 34  2  0     0  0
  3  4  1  0     0  0
 34 35  1  0     0  0
 16 17  1  0     0  0
 35 36  2  0     0  0
 36 22  1  0     0  0
 27 37  1  0     0  0
 17 18  2  0     0  0
 31 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.72124639904717

><pIC50 value against TTDS00247>
8

$$$$

  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 TTDS00008>
6.96257350205938

><pIC50 value against TTDS00247>
6.86966623150499

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
    6.1902  -17.0166    0.0000 N   0  0
    6.1891  -17.8440    0.0000 C   0  0
    6.9039  -18.2569    0.0000 N   0  0
    6.9021  -16.6039    0.0000 C   0  0
    7.6175  -17.0130    0.0000 C   0  0
    7.6177  -17.8440    0.0000 C   0  0
    8.4082  -18.0999    0.0000 N   0  0
    8.8965  -17.4281    0.0000 N   0  0
    8.4078  -16.7560    0.0000 C   0  0
    8.8179  -16.0428    0.0000 C   0  0
    9.6440  -16.0426    0.0000 C   0  0
   10.0550  -15.3281    0.0000 C   0  0
    9.6411  -14.6135    0.0000 C   0  0
    8.8118  -14.6178    0.0000 C   0  0
    8.4045  -15.3328    0.0000 C   0  0
    6.8996  -15.7789    0.0000 N   0  0
   10.8800  -15.3269    0.0000 O   0  0
   10.0513  -13.8977    0.0000 O   0  0
   10.8762  -13.8950    0.0000 C   0  0
    8.6651  -18.8840    0.0000 C   0  0  2  0  0  0
    8.1805  -19.5517    0.0000 C   0  0
    8.6658  -20.2189    0.0000 C   0  0
    9.4503  -19.9636    0.0000 N   0  0
    9.4498  -19.1386    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
 20  7  1  1
M  END

><pIC50 value against TTDS00008>
6.05948351506743

><pIC50 value against TTDS00247>
6.88272870434424

$$$$

          08180812492D 1   1.00000     0.00000     0

 48 54  0     0  0            999 V2000
   13.3405   -5.1104    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3393   -5.9380    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0522   -6.3508    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0502   -4.6975    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7684   -5.1064    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7675   -5.9354    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2010   -5.1080    0.0000 N   0  0  3  0  0  0           0  0  0
   15.4828   -4.6903    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2000   -5.9369    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4840   -6.3472    0.0000 N   0  0  3  0  0  0           0  0  0
   16.8115   -6.4912    0.0000 N   0  0  0  0  0  0           0  0  0
   16.4735   -7.2440    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6555   -7.1519    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1687   -7.8133    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4987   -8.5671    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3201   -8.6556    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8033   -7.9933    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4826   -3.8653    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6241   -6.3494    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9102   -5.9359    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9163   -4.6969    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6271   -5.1116    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3418   -4.7013    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3440   -3.8754    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6254   -3.4616    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9135   -3.8742    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1979   -3.4636    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6241   -5.9366    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9168   -5.1103    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2037   -4.6969    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4877   -5.1084    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4892   -5.9377    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2028   -6.3473    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7733   -4.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0588   -5.1082    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3444   -4.6957    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3445   -3.8707    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0589   -3.4582    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7739   -3.8761    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4864   -3.4672    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4907   -2.6419    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7765   -2.2271    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0578   -2.6376    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2068   -2.2321    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2054   -3.8719    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9206   -3.4607    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7756   -6.3516    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7772   -7.1766    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 13  1  0     0  0
 23 24  2  0     0  0
 12 11  1  0     0  0
 24 25  1  0     0  0
 11  9  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 22 28  1  0     0  0
 12 13  2  0     0  0
 20 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  2  0     0  0
  1  2  2  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  2  0     0  0
 33 20  1  0     0  0
  5  8  1  0     0  0
 31 34  1  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  6 10  1  0     0  0
 35 36  1  0     0  0
 16 17  2  0     0  0
 36 37  1  0     0  0
 17 12  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
  9  7  1  0     0  0
  8 18  2  0     0  0
  7  8  1  0     0  0
  2 19  1  0     0  0
  9 10  1  0     0  0
 38 43  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 41 42  1  0     0  0
 42 43  1  0     0  0
 19 20  1  0     0  0
 41 44  1  0     0  0
  5  4  2  0     0  0
 30 45  1  0     0  0
  7 21  1  0     0  0
 45 46  1  0     0  0
  4  1  1  0     0  0
 32 47  1  0     0  0
 21 22  2  0     0  0
 47 48  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.39794000867204

><pIC50 value against TTDS00247>
7.15490195998574

$$$$

  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 TTDS00008>
5.53760200210104

><pIC50 value against TTDS00247>
6.62342304294349

$$$$

  CDK    9/16/09,10:6

 41 45  0  0  0  0  0  0  0  0999 V2000
    0.9944   -4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8466   -4.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -4.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -3.5795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2784   -6.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -5.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -6.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -5.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6104   -5.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361   -5.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -4.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123   -4.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -6.2638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 18 23  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 24  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 29  1  0  0  0  0 
  2 14  1  0  0  0  0 
 21 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 34  2  0  0  0  0 
  7  8  2  0  0  0  0 
 33 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  2  0  0  0  0 
  5  4  2  0  0  0  0 
 36 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  2  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
  4  1  1  0  0  0  0 
 37 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDS00247>
5.52287874528034

$$$$

          11280715542D 1   1.00000     0.00000     0

 48 52  0     0  0            999 V2000
    2.4652   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4641   -2.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1789   -2.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8953   -2.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8925   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771   -1.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6105   -2.9549    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3243   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7494   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0284   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3180   -1.7184    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4643   -2.9519    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4652   -3.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1783   -2.5386    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8932   -2.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1774   -1.7136    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.3190   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0326   -2.5363    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.8879   -0.0642    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7486   -3.7809    0.0000 C   0  0  0  0  0  0           0  0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 10 11  1  0     0  0
 14 24  2  0     0  0
  5  6  1  0     0  0
 24 25  1  0     0  0
 25 31  2  0     0  0
 11 12  2  0     0  0
 30 26  2  0     0  0
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 12  8  1  0     0  0
 23 27  1  0     0  0
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 13 14  1  0     0  0
 30 31  1  0     0  0
  4  7  1  0     0  0
 26 32  1  0     0  0
 13 15  1  0     0  0
 32 33  1  0     0  0
  3  4  1  0     0  0
 31 34  1  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  7  8  1  0     0  0
  1 36  1  0     0  0
 15 17  2  0     0  0
 36 37  1  0     0  0
  8 29  2  0     0  0
 37 38  1  0     0  0
 16 18  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 18 19  2  0     0  0
 29  9  1  0     0  0
 19 20  1  0     0  0
  4  5  2  0     0  0
 39 44  1  0     0  0
 40 41  1  0     0  0
 41 42  1  0     0  0
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 20 21  2  0     0  0
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  2 46  1  0     0  0
 21 22  1  0     0  0
 45 47  1  0     0  0
  2  3  2  0     0  0
 46 48  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.76955107862173

><pIC50 value against TTDS00247>
8.69897000433602

$$$$

  Mrv0541 04051115152D          

 31 34  0  0  0  0            999 V2000
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 21 22  2  0  0  0  0
 23 22  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.4089353929735

><pIC50 value against TTDS00247>
5.95860731484178

$$$$

  Mrv0541 04051115152D          

 36 40  0  0  0  0            999 V2000
   -1.6702    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -1.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -0.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522    0.0777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    2.2682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    0.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -1.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381    1.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526   -0.1772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327    0.8392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552   -0.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398   -0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    0.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2002   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  7 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 12  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 18 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 16  1  0  0  0  0
 13 18  1  0  0  0  0
 15 16  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 14 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
  4  5  2  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  5 29  1  0  0  0  0
  6 22  1  0  0  0  0
 30 29  1  0  0  0  0
 35 30  1  1  0  0  0
 35 31  1  0  0  0  0
 34 35  1  0  0  0  0
 36 31  1  0  0  0  0
 32 31  1  0  0  0  0
 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
8.55284196865778

><pIC50 value against TTDS00247>
6.14266750356873

$$$$

  SciTegic01161211222D

 46 50  0  0  0  0            999 V2000
   13.5534  -16.1017    0.0000 N   0  0
   13.5577  -16.9314    0.0000 C   0  0
   14.2742  -17.3401    0.0000 C   0  0
   14.9911  -16.9240    0.0000 C   0  0
   14.9868  -16.0943    0.0000 N   0  0
   14.2656  -15.6810    0.0000 C   0  0
   15.7074  -17.3333    0.0000 N   0  0
   17.0434  -17.3652    0.0000 N   0  0
   16.3872  -16.8654    0.0000 C   0  0
   16.7708  -18.1439    0.0000 C   0  0
   15.9486  -18.1238    0.0000 C   0  0
   15.5218  -18.8248    0.0000 C   0  0
   15.9162  -19.5464    0.0000 C   0  0
   16.7417  -19.5625    0.0000 C   0  0
   17.1648  -18.8609    0.0000 C   0  0
   16.4070  -16.0407    0.0000 N   0  0
   17.1311  -15.6454    0.0000 C   0  0
   17.8332  -16.0772    0.0000 C   0  0
   18.5568  -15.6826    0.0000 C   0  0
   18.5771  -14.8570    0.0000 C   0  0
   17.8677  -14.4275    0.0000 C   0  0
   17.1469  -14.8245    0.0000 C   0  0
   16.4406  -14.3980    0.0000 C   0  0
   19.2610  -16.1125    0.0000 N   0  0
   19.9854  -15.7177    0.0000 C   0  0
   20.6894  -16.1486    0.0000 C   0  0
   20.0056  -14.8929    0.0000 O   0  0
   20.6657  -16.9738    0.0000 C   0  0
   21.3690  -17.4046    0.0000 C   0  0
   22.0951  -17.0103    0.0000 C   0  0
   22.1137  -16.1808    0.0000 C   0  0
   21.4099  -15.7538    0.0000 C   0  0
   21.3474  -18.2294    0.0000 C   0  0
   20.6224  -18.6231    0.0000 F   0  0
   22.0509  -18.6604    0.0000 F   0  0
   21.3406  -19.0534    0.0000 F   0  0
   12.8453  -17.3475    0.0000 N   0  0
   12.1286  -16.9387    0.0000 C   0  0
   11.4163  -17.3550    0.0000 C   0  0
   10.7051  -16.9461    0.0000 C   0  0
    9.9914  -17.3600    0.0000 C   0  0
    9.2761  -16.9488    0.0000 N   0  0
    8.5624  -17.3627    0.0000 C   0  0
    9.2746  -16.1238    0.0000 C   0  0
    9.9883  -15.7100    0.0000 C   0  0
    8.5640  -18.1877    0.0000 C   0  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
 26 28  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  4  7  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 26  1  0
 15 10  1  0
 29 33  1  0
  7 11  1  0
 33 34  1  0
  9 16  1  0
 33 35  1  0
  1  2  1  0
 33 36  1  0
 16 17  1  0
  2 37  1  0
  1  6  2  0
 37 38  1  0
 17 18  2  0
 38 39  1  0
 10  8  1  0
 39 40  1  0
 18 19  1  0
 40 41  1  0
  8  9  2  0
 41 42  1  0
 19 20  2  0
 42 43  1  0
  9  7  1  0
 42 44  1  0
 20 21  1  0
 44 45  1  0
  2  3  2  0
 43 46  1  0
M  END

><pIC50 value against TTDS00008>
6.05305672930217

><pIC50 value against TTDS00247>
7.01322826573375

$$$$

          11280715542D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    8.7361  -12.7166    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7349  -13.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4497  -13.9569    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4479  -12.3039    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1633  -12.7130    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1641  -13.5398    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8794  -13.9508    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5944  -13.5360    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5896  -12.7061    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8737  -12.2988    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3016  -12.2892    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0158  -12.7008    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7273  -12.2847    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7227  -11.4588    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0007  -11.0509    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2922  -11.4694    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5734  -11.0645    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0201  -13.9559    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4441  -12.6932    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4487  -13.5182    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1562  -12.2767    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8730  -12.6852    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8727  -13.5094    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5886  -13.9178    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3017  -13.5013    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2944  -12.6720    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5780  -12.2674    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5833  -14.7417    0.0000 C   0  0  3  0  0  0           0  0  0
   16.5792  -15.5667    0.0000 F   0  0  0  0  0  0           0  0  0
   15.7583  -14.7369    0.0000 F   0  0  0  0  0  0           0  0  0
   17.4083  -14.7452    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3060  -13.5429    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5912  -13.9548    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8770  -13.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8819  -12.7159    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1719  -12.3029    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4546  -12.7113    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4520  -13.5373    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1666  -13.9548    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
 13 19  1  0     0  0
  4  1  2  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 19 21  1  0     0  0
 10  5  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  2  3  2  0     0  0
 24 25  2  0     0  0
 11 12  2  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  1  0     0  0
 24 28  1  0     0  0
  3  6  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  1  0     0  0
  6  7  2  0     0  0
 28 31  1  0     0  0
 14 15  1  0     0  0
 18 32  1  0     0  0
  1  2  1  0     0  0
 32 33  1  0     0  0
 15 16  2  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 16 11  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  5  4  1  0     0  0
  2 18  1  0     0  0
 34 39  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDS00247>
8.69897000433602

$$$$

  SciTegic01161211222D

 43 47  0  0  0  0            999 V2000
   13.2093   -4.6705    0.0000 N   0  0
   13.2136   -5.5000    0.0000 C   0  0
   13.9301   -5.9089    0.0000 C   0  0
   14.6470   -5.4926    0.0000 C   0  0
   14.6427   -4.6630    0.0000 N   0  0
   13.9215   -4.2496    0.0000 C   0  0
   15.3632   -5.9020    0.0000 N   0  0
   16.6993   -5.9339    0.0000 N   0  0
   16.0430   -5.4341    0.0000 C   0  0
   16.4266   -6.7127    0.0000 C   0  0
   15.6044   -6.6925    0.0000 C   0  0
   15.1776   -7.3935    0.0000 C   0  0
   15.5721   -8.1149    0.0000 C   0  0
   16.3975   -8.1311    0.0000 C   0  0
   16.8206   -7.4295    0.0000 C   0  0
   16.0628   -4.6093    0.0000 N   0  0
   16.7869   -4.2141    0.0000 C   0  0
   17.4890   -4.6460    0.0000 C   0  0
   18.2125   -4.2514    0.0000 C   0  0
   18.2329   -3.4257    0.0000 C   0  0
   17.5235   -2.9963    0.0000 C   0  0
   16.8027   -3.3932    0.0000 C   0  0
   16.0965   -2.9668    0.0000 C   0  0
   12.5012   -5.9163    0.0000 N   0  0
   18.9168   -4.6813    0.0000 C   0  0
   18.8965   -5.5061    0.0000 O   0  0
   19.6411   -4.2864    0.0000 N   0  0
   20.3452   -4.7163    0.0000 C   0  0
   20.3225   -5.5420    0.0000 C   0  0
   21.0258   -5.9718    0.0000 C   0  0
   21.0647   -4.3218    0.0000 C   0  0
   21.7687   -4.7478    0.0000 C   0  0
   21.7498   -5.5760    0.0000 C   0  0
   21.0059   -6.7966    0.0000 C   0  0
   11.7846   -5.5074    0.0000 C   0  0
   11.0723   -5.9236    0.0000 C   0  0
   10.3557   -5.5149    0.0000 C   0  0
    9.6433   -5.9310    0.0000 C   0  0
    8.9267   -5.5222    0.0000 N   0  0
    8.2144   -5.9384    0.0000 C   0  0
    8.9225   -4.6972    0.0000 C   0  0
    9.6348   -4.2810    0.0000 C   0  0
    8.2187   -6.7634    0.0000 C   0  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
  2 24  1  0
  4  5  2  0
 19 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
 30 33  2  0
  4  7  1  0
 32 31  2  0
 31 28  1  0
 14 15  2  0
 15 10  1  0
 32 33  1  0
  7 11  1  0
 30 34  1  0
  9 16  1  0
 24 35  1  0
  1  2  1  0
 35 36  1  0
 16 17  1  0
 36 37  1  0
  1  6  2  0
 37 38  1  0
 17 18  2  0
 38 39  1  0
 10  8  1  0
 39 40  1  0
 18 19  1  0
 39 41  1  0
  8  9  2  0
 41 42  1  0
 19 20  2  0
 40 43  1  0
M  END

><pIC50 value against TTDS00008>
5.86518562967954

><pIC50 value against TTDS00247>
5.97265039222524

$$$$

          08180812492D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00008>
7.61978875828839

><pIC50 value against TTDS00247>
8.52287874528034

$$$$

  SciTegic08241115302D

 32 37  0  0  0  0            999 V2000
   -0.5809   -9.8138    0.0000 C   0  0
   -0.1675   -9.0977    0.0000 C   0  0
   -0.9943   -9.0977    0.0000 C   0  0
   -0.5809  -11.4675    0.0000 C   0  0
   -0.5809  -12.2944    0.0000 O   0  0
    0.1327  -10.2313    0.0000 C   0  0
    0.1311  -11.0564    0.0000 C   0  0
    0.8436  -11.4685    0.0000 C   0  0
    1.5583  -11.0567    0.0000 C   0  0
    1.5559  -10.2285    0.0000 C   0  0
    0.8427   -9.8202    0.0000 C   0  0
    2.2706   -9.8128    0.0000 C   0  0
   -1.2946  -11.0582    0.0000 C   0  0
   -1.2945  -10.2314    0.0000 C   0  0
   -2.0809   -9.9759    0.0000 N   0  0
   -2.0810  -11.3137    0.0000 C   0  0
   -2.5628  -10.6440    0.0000 C   0  0
   -3.3817  -10.7273    0.0000 C   0  0
   -3.7199  -11.4795    0.0000 C   0  0
   -3.2329  -12.1494    0.0000 C   0  0
   -2.4157  -12.0628    0.0000 C   0  0
   -4.5423  -11.5645    0.0000 C   0  0
   -5.3679  -11.6511    0.0000 N   0  0
    2.9871  -10.2295    0.0000 C   0  0
    3.6997   -9.8174    0.0000 C   0  0
    3.7013   -8.9901    0.0000 N   0  0
    2.9841   -8.5768    0.0000 C   0  0
    2.2652   -8.9906    0.0000 C   0  0
    4.4176   -8.5771    0.0000 C   0  0
    5.2113   -8.7944    0.0000 C   0  0
    5.4258   -7.9958    0.0000 O   0  0
    4.6272   -7.7813    0.0000 C   0  0
 15 17  1  0
 16 13  1  0
  6  7  2  0
 14  1  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
 13  4  1  0
 18 19  2  0
  8  9  2  0
 19 20  1  0
  4  7  1  0
 20 21  2  0
 21 16  1  0
  9 10  1  0
 19 22  1  0
  6  1  1  0
 22 23  3  0
 12 24  1  0
 10 11  2  0
 11  6  1  0
  2  1  1  0
 10 12  1  0
 13 14  2  0
 12 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  4  5  2  0
 26 29  1  0
 29 30  1  0
  1  3  1  0
 14 15  1  0
 30 31  1  0
 31 32  1  0
 32 29  1  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDS00247>
6.60205999132796

$$$$

  SciTegic01161211222D

 45 50  0  0  0  0            999 V2000
    6.4811   -5.6745    0.0000 N   0  0
    6.4854   -6.5040    0.0000 C   0  0
    7.2020   -6.9129    0.0000 C   0  0
    7.9190   -6.4967    0.0000 C   0  0
    7.9147   -5.6670    0.0000 N   0  0
    7.1934   -5.2536    0.0000 C   0  0
    8.6351   -6.9060    0.0000 N   0  0
    9.9714   -6.9380    0.0000 N   0  0
    9.3150   -6.4381    0.0000 C   0  0
    9.6987   -7.7167    0.0000 C   0  0
    8.8764   -7.6966    0.0000 C   0  0
    8.4497   -8.3975    0.0000 C   0  0
    8.8440   -9.1191    0.0000 C   0  0
    9.6695   -9.1352    0.0000 C   0  0
   10.0926   -8.4336    0.0000 C   0  0
    9.3348   -5.6133    0.0000 N   0  0
   10.0590   -5.2181    0.0000 C   0  0
   10.7610   -5.6499    0.0000 C   0  0
   11.4847   -5.2554    0.0000 C   0  0
   11.5049   -4.4297    0.0000 C   0  0
   10.7955   -4.0002    0.0000 C   0  0
   10.0748   -4.3971    0.0000 C   0  0
    9.3684   -3.9707    0.0000 C   0  0
   12.1888   -5.6853    0.0000 N   0  0
   12.9132   -5.2903    0.0000 C   0  0
   13.6174   -5.7207    0.0000 C   0  0
   12.9335   -4.4655    0.0000 O   0  0
    5.7730   -6.9203    0.0000 N   0  0
   13.5942   -6.5463    0.0000 C   0  0
   14.2975   -6.9765    0.0000 C   0  0
   15.0232   -6.5819    0.0000 C   0  0
   15.0414   -5.7526    0.0000 C   0  0
   14.3373   -5.3261    0.0000 C   0  0
   14.2764   -7.8013    0.0000 C   0  0
   13.5517   -8.1955    0.0000 F   0  0
   14.9802   -8.2319    0.0000 F   0  0
   14.2685   -8.6262    0.0000 F   0  0
   15.7645   -5.3556    0.0000 O   0  0
   16.4700   -5.7833    0.0000 C   0  0
   16.4490   -6.6056    0.0000 C   0  0
   17.1504   -7.0331    0.0000 C   0  0
   17.8759   -6.6397    0.0000 N   0  0
   17.8957   -5.8139    0.0000 C   0  0
   17.1898   -5.3816    0.0000 C   0  0
   18.5798   -7.0701    0.0000 C   0  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
  2 28  1  0
 26 29  2  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
 15 10  1  0
 32 33  2  0
 33 26  1  0
  7 11  1  0
 30 34  1  0
  9 16  1  0
 34 35  1  0
  1  2  1  0
 34 36  1  0
 16 17  1  0
 34 37  1  0
  1  6  2  0
 32 38  1  0
 17 18  2  0
 38 39  1  0
 39 40  1  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 39 44  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 20 21  1  0
 42 45  1  0
M  END

><pIC50 value against TTDS00008>
7.18045606445813

><pIC50 value against TTDS00247>
7.4089353929735

$$$$

  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
   16.1929  -24.0178    0.0000 C   0  0
   17.0190  -24.0176    0.0000 C   0  0
   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
   14.2746  -23.7539    0.0000 N   0  0
   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 TTDS00008>
6.04527520902094

><pIC50 value against TTDS00247>
8

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    2.7542   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -3.9000    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1792   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -3.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0875   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -5.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9042   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    1.2208    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8500   -0.2000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9208   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5458   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9500   -3.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -4.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1917   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8542    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    2.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5042   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15 27  1  0     0  0
 16 34  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19 24  1  0     0  0
 20  3  1  0     0  0
 21  4  2  0     0  0
 22 12  2  0     0  0
 23 13  2  0     0  0
 24 15  1  0     0  0
 25 19  2  0     0  0
 26 28  1  0     0  0
 27 29  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30  7  1  0     0  0
 31 19  1  0     0  0
 32 10  1  0     0  0
 33 11  1  0     0  0
 34 35  1  0     0  0
 35 30  1  0     0  0
 36 20  1  0     0  0
 37 32  1  0     0  0
 38 33  1  0     0  0
 11 10  2  0     0  0
 37 38  1  0     0  0
  9 12  1  0     0  0
 22 23  1  0     0  0
 15 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.39794000867204

><pIC50 value against TTDS00247>
7.69897000433602

$$$$

  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
   -3.3076  -17.1740    0.0000 N   0  0
   -3.7964  -16.5018    0.0000 C   0  0
   -3.3863  -15.7887    0.0000 C   0  0
   -2.5601  -15.7884    0.0000 C   0  0
   -2.1491  -15.0740    0.0000 C   0  0
   -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
   -5.3045  -15.5247    0.0000 N   0  0
   -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 TTDS00008>
7.25963731050576

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.4542   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -8.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5292   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -9.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3917   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -8.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -9.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -9.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5750   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -7.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5625   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250  -10.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -9.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6542    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 11  1  0     0  0
  9  3  1  0     0  0
 10 12  1  0     0  0
 11  6  2  0     0  0
 12 18  1  0     0  0
 13 10  2  0     0  0
 14  4  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  7  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 13  1  0     0  0
 22 21  1  0     0  0
 23 10  1  0     0  0
 24 13  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 28  1  0     0  0
 28 23  2  0     0  0
  3  5  2  0     0  0
  7  8  2  0     0  0
 18 19  2  0     0  0
 27 24  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.84163750790475

><pIC50 value against TTDS00247>
6.64975198166584

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
    8.1444    0.9084    0.0000 N   0  0
    8.1432    0.0810    0.0000 C   0  0
    8.8581   -0.3319    0.0000 N   0  0
    8.8562    1.3211    0.0000 C   0  0
    9.5716    0.9120    0.0000 C   0  0
    9.5719    0.0810    0.0000 C   0  0
   10.3631   -0.1739    0.0000 N   0  0
   10.8507    0.4969    0.0000 N   0  0
   10.3619    1.1690    0.0000 C   0  0
   10.7721    1.8822    0.0000 C   0  0
   11.5982    1.8824    0.0000 C   0  0
   12.0092    2.5969    0.0000 C   0  0
   11.5953    3.3115    0.0000 C   0  0
   10.7660    3.3072    0.0000 C   0  0
   10.3587    2.5922    0.0000 C   0  0
    8.8538    2.1461    0.0000 N   0  0
   10.7745   -0.8890    0.0000 C   0  0
   10.3610   -1.6029    0.0000 C   0  0
   11.5995   -0.8903    0.0000 C   0  0
   12.8342    2.5981    0.0000 S   0  0
   13.2478    1.8842    0.0000 N   0  0
   13.5458    3.0167    0.0000 O   0  0
   12.8292    3.4250    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
  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
 10 11  2  0
 20 23  2  0
M  END

><pIC50 value against TTDS00008>
5.33724216831843

><pIC50 value against TTDS00247>
5.30102999566398

$$$$

          11280715122D 1   1.00000     0.00000     0

 26 29  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
    4.0375   -0.9167    0.0000 C   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
    4.1000   -1.5167    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
    1.8042   -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
    3.3125    0.7833    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
    3.3417   -2.5000    0.0000 O   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
    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
    0.7667   -2.2000    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
    0.7667   -2.8042    0.0000 C   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
    0.2500   -1.9042    0.0000 Br  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
    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  4  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11 10  1  0     0  0
 12  4  1  0     0  0
 13 18  1  0     0  0
 14 10  2  0     0  0
 15  3  2  0     0  0
 16 11  2  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21 19  2  0     0  0
 22  7  1  0     0  0
 23 19  1  0     0  0
 24  9  1  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
  9  7  2  0     0  0
 25 26  1  0     0  0
  8 11  1  0     0  0
 21 16  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDS00247>
5.89619627904404

$$$$

          11280715542D 1   1.00000     0.00000     0

 42 47  0     0  0            999 V2000
    2.4652   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4641   -2.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1789   -2.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8953   -2.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8925   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771   -1.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7507   -1.3043    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7532   -0.4785    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0427   -0.0663    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3259   -0.4754    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3241   -1.3014    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0391   -1.7182    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3871   -0.0604    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6105   -2.9549    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3243   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7494   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0284   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3180   -1.7184    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4643   -2.9519    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4652   -3.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1783   -2.5386    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8932   -2.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1774   -1.7136    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6072   -2.5371    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3190   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0326   -2.5363    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0321   -1.7105    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3122   -1.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6016   -1.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7491   -4.1850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7497   -5.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1774   -4.1812    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8847   -1.3056    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3183   -3.7557    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0377   -2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1815   -5.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4670   -5.4195    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4705   -6.2441    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1877   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9029   -6.2338    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8959   -5.4106    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
 16 20  1  0     0  0
  5  6  1  0     0  0
 20 21  1  0     0  0
  7 12  1  0     0  0
 20 22  1  0     0  0
  8  9  1  0     0  0
 22 23  1  0     0  0
  9 10  1  0     0  0
 22 24  2  0     0  0
 10 11  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  6  1  2  0     0  0
 26 27  1  0     0  0
 10 13  1  0     0  0
 27 28  2  0     0  0
  1  2  1  0     0  0
 28 29  1  0     0  0
  4 14  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  1  7  1  0     0  0
 21 31  2  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
 32 38  2  0     0  0
 15 36  2  0     0  0
 37 33  2  0     0  0
 33 21  1  0     0  0
 26 35  1  0     0  0
  7  8  1  0     0  0
 30 34  1  0     0  0
 36 16  1  0     0  0
  3  4  1  0     0  0
 16 17  2  0     0  0
 37 38  1  0     0  0
 17 18  1  0     0  0
 38 39  1  0     0  0
  4  5  2  0     0  0
 39 40  2  0     0  0
 18 19  2  0     0  0
 40 41  1  0     0  0
 19 15  1  0     0  0
 41 42  2  0     0  0
 42 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDS00247>
7.85387196432176

$$$$

  SciTegic01161211233D

 33 36  0  0  0  0            999 V2000
   -4.4248  -17.8438    0.0000 C   0  0
   -4.4260  -18.6715    0.0000 C   0  0
   -3.7130  -19.0843    0.0000 C   0  0
   -2.9936  -18.6709    0.0000 C   0  0
   -2.9968  -17.8399    0.0000 C   0  0
   -3.7150  -17.4310    0.0000 C   0  0
   -3.7143  -19.9094    0.0000 C   0  0
   -3.7218  -20.7315    0.0000 F   0  0
   -2.8893  -19.9139    0.0000 F   0  0
   -4.5394  -19.9080    0.0000 F   0  0
   -2.2843  -17.4237    0.0000 C   0  0
   -1.5678  -17.8327    0.0000 N   0  0
   -2.2884  -16.5988    0.0000 O   0  0
   -0.8553  -17.4167    0.0000 C   0  0
   -0.1429  -17.8284    0.0000 C   0  0
    0.5691  -17.4130    0.0000 C   0  0
    0.5654  -16.5871    0.0000 C   0  0
   -0.1562  -16.1783    0.0000 C   0  0
   -0.8652  -16.5960    0.0000 C   0  0
    1.2773  -16.1701    0.0000 C   0  0
    1.2834  -17.8209    0.0000 N   0  0
    1.2851  -18.6470    0.0000 C   0  0
    2.7108  -17.8180    0.0000 N   0  0
    1.9940  -17.4042    0.0000 C   0  0
    3.4248  -17.4047    0.0000 C   0  0
    1.9911  -16.5792    0.0000 O   0  0
    2.7124  -18.6440    0.0000 C   0  0
    1.9999  -19.0529    0.0000 C   0  0
    1.9988  -19.8725    0.0000 C   0  0
    2.7093  -20.2843    0.0000 N   0  0
    3.4226  -19.8703    0.0000 C   0  0
    3.4203  -19.0520    0.0000 N   0  0
    4.1382  -20.2811    0.0000 N   0  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 17 20  1  0
 21 22  1  0
  7 10  1  0
  2  3  1  0
  5 11  1  0
  5  6  2  0
 21 24  1  0
 22 28  1  0
 27 23  1  0
 23 24  1  0
 16 21  1  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 24 26  2  0
 11 13  2  0
  1  2  2  0
 27 28  2  0
 12 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  2  0
 14 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
 15 16  1  0
 31 33  1  0
M  END

><pIC50 value against TTDS00008>
7.65757731917779

><pIC50 value against TTDS00247>
7.88605664769316

$$$$

          05080814032D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
   16.9869  -15.5676    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2720  -15.9797    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2734  -16.8040    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9892  -17.2158    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7052  -16.7975    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7004  -15.9746    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9850  -14.7426    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6986  -14.3285    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2696  -14.3317    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2677  -13.5067    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6986   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6974  -10.6273    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4122  -11.0402    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1287  -10.6269    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1258   -9.7963    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4104   -9.3872    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4139  -11.8630    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6977  -12.2747    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6972  -13.0990    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4121  -13.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1290  -13.0957    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1260  -12.2728    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8395  -11.8585    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5550  -12.2693    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5534  -13.0928    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9825  -13.0890    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9778  -12.2598    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2626  -11.8529    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2565  -11.0279    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9840   -9.3876    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9838   -8.5626    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5595  -17.2175    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8444  -16.8061    0.0000 C   0  0  3  0  0  0           0  0  0
   14.1250  -16.3917    0.0000 C   0  0  3  0  0  0           0  0  0
   13.4109  -16.8048    0.0000 F   0  0  0  0  0  0           0  0  0
   14.1242  -15.5667    0.0000 F   0  0  0  0  0  0           0  0  0
   14.4328  -17.5211    0.0000 F   0  0  0  0  0  0           0  0  0
   15.2606  -16.0938    0.0000 F   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 13 17  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
  6  1  1  0     0  0
 24 25  2  0     0  0
 25 10  1  0     0  0
 12 13  1  0     0  0
 10 26  2  0     0  0
  1  2  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
 28 24  1  0     0  0
  1  7  1  0     0  0
 28 29  1  0     0  0
 14 15  1  0     0  0
 11 30  1  0     0  0
  3  4  2  0     0  0
 30 31  1  0     0  0
 15 16  2  0     0  0
  3 32  1  0     0  0
 16 11  1  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 17 18  2  0     0  0
 34 36  1  0     0  0
  7  9  1  0     0  0
 33 37  1  0     0  0
 18 19  1  0     0  0
 33 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.99913227846877

><pIC50 value against TTDS00247>
5.65856547542186

$$$$

  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 TTDS00008>
6.22184874961636

><pIC50 value against TTDS00247>
7.7

$$$$

          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 TTDS00008>
8.92081875395237

><pIC50 value against TTDS00247>
9.08092190762393

$$$$

          11280715552D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
   10.6952  -19.1829    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6941  -20.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4109  -20.4284    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4092  -18.7710    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1227  -19.1796    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1233  -20.0084    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8406  -20.4223    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5579  -20.0049    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5534  -19.1730    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8354  -18.7665    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8312  -17.9393    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5461  -17.5201    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2623  -17.9321    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9767  -17.5135    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9729  -16.6854    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5374  -16.7013    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2443  -16.2754    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0577  -15.4715    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2354  -15.4005    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9140  -16.1606    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2655  -18.7555    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.4079  -17.9476    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6942  -17.5370    0.0000 C   0  0  3  0  0  0           0  0  0
    9.9803  -20.4229    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2679  -20.0099    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6966  -16.7137    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9869  -16.3032    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2721  -16.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2714  -17.5369    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9856  -17.9519    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5541  -20.4205    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8418  -20.0075    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1279  -20.4180    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4199  -20.0043    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7083  -20.4111    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7027  -21.2349    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4148  -21.6501    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1328  -21.2414    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9873  -21.6427    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
  9 10  1  0     0  0
 13 21  1  0     0  0
 10  5  2  0     0  0
  4 22  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
  2 24  1  0     0  0
  2  3  2  0     0  0
 24 25  1  0     0  0
 23 26  1  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
 13 14  1  0     0  0
 23 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
  6  7  2  0     0  0
 25 31  1  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 17  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 16 12  1  0     0  0
 16 17  2  0     0  0
  1  2  1  0     0  0
  7  8  1  0     0  0
  5  4  1  0     0  0
 33 38  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
  8  9  2  0     0  0
 36 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

          11280715552D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    9.4320   -8.1867    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4309   -9.0161    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1477   -9.4320    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1460   -7.7748    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8594   -8.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8600   -9.0119    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5773   -9.4260    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2946   -9.0085    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2899   -8.1767    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5721   -7.7703    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5679   -6.9431    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2827   -6.5240    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9989   -6.9359    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7131   -6.5174    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7094   -5.6894    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1438   -6.9476    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7172   -9.4265    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0049   -9.0136    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4295   -6.5378    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4293   -5.7156    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7193   -5.3059    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0049   -5.7161    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0052   -6.5404    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7198   -6.9546    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2924   -5.3037    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2724   -5.7022    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9808   -5.2794    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9689   -4.4589    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2501   -4.0552    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5417   -4.4781    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5520   -5.3047    0.0000 O   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 27  2  0     0  0
 26 12  2  0     0  0
  1  2  2  0     0  0
  4 16  1  0     0  0
  7  8  2  0     0  0
  2 17  1  0     0  0
  5  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 10  5  1  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
  2  3  1  0     0  0
 22 25  1  0     0  0
 26 27  1  0     0  0
 11 12  1  0     0  0
  5  6  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 26 31  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.30102999566398

><pIC50 value against TTDS00247>
6.24412514432751

$$$$

          11280715122D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
   -0.5958   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1708   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1708   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6875   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7250   -1.0750    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.6667   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    0.0125    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  9  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  1  2  0     0  0
 10 11  1  0     0  0
 11  5  2  0     0  0
 12  4  2  0     0  0
 13  2  2  0     0  0
 14  7  2  0     0  0
 15 12  1  0     0  0
 16 15  2  0     0  0
 17 15  1  0     0  0
 18  8  1  0     0  0
 19 10  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
  3  7  1  0     0  0
  8 10  2  0     0  0
 16 14  1  0     0  0
 21 20  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.15490195998574

><pIC50 value against TTDS00247>
5.30803489723264

$$$$

          11280715492D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    0.7500   -0.9394    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7487   -1.7670    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4663   -2.1799    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4643   -0.5267    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1778   -0.9355    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1786   -1.7624    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8966   -2.1732    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6097   -1.7582    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6044   -0.9279    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8904   -0.5211    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8856    0.3037    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5956    0.7203    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3101    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0197    0.7195    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0154    1.5455    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2950    1.9581    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5840    1.5396    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8665    1.9434    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.7389    0.3109    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4493    0.7271    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0359   -2.1788    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6763   -1.7658    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3938   -2.1776    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1058   -1.7644    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8233   -2.1764    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5316   -1.7633    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2468   -2.1713    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2522   -2.9965    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5356   -3.4121    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8182   -3.0023    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4615    0.2982    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7431    0.7083    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7432    1.5371    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0339    1.9471    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6800    1.5362    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6794    0.7102    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0350    0.2952    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 14 19  1  0     0  0
  4  1  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
  2 21  1  0     0  0
 10  5  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  2  0     0  0
 24 25  1  0     0  0
 25 26  1  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
 13 14  1  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
  6  7  2  0     0  0
  4 31  1  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
 32 37  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.39794000867204

><pIC50 value against TTDS00247>
8

$$$$

  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 TTDS00008>
7.18045606445813

><pIC50 value against TTDS00247>
8.69897000433602

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
    7.9033  -25.7687    0.0000 N   0  0
    7.9022  -26.5961    0.0000 C   0  0
    8.6171  -27.0091    0.0000 N   0  0
    8.6153  -25.3559    0.0000 C   0  0
    9.3308  -25.7651    0.0000 C   0  0
    9.3310  -26.5961    0.0000 C   0  0
   10.1229  -26.8510    0.0000 N   0  0
   10.6099  -26.1802    0.0000 N   0  0
   10.1211  -25.5081    0.0000 C   0  0
   10.5312  -24.7948    0.0000 C   0  0
   11.3574  -24.7946    0.0000 C   0  0
   10.5251  -23.3697    0.0000 C   0  0
   10.1178  -24.0847    0.0000 C   0  0
    8.6128  -24.5309    0.0000 N   0  0
   11.3545  -23.3654    0.0000 C   0  0
   11.7650  -24.0811    0.0000 C   0  0
   12.5883  -24.0824    0.0000 C   0  0
   13.0020  -23.3687    0.0000 C   0  0
   12.5864  -22.6522    0.0000 C   0  0
   11.7644  -22.6544    0.0000 C   0  0
   10.5233  -27.5722    0.0000 C   0  0
   12.9972  -21.9368    0.0000 O   0  0
   13.8223  -21.9348    0.0000 C   0  0
   14.2331  -21.2192    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
  4  1  1  0
  7 21  1  0
  5  6  1  0
 19 22  1  0
 10 11  2  0
 22 23  1  0
 11 16  1  0
 23 24  1  0
M  END

><pIC50 value against TTDS00008>
6.25963731050576

><pIC50 value against TTDS00247>
5.61978875828839

$$$$

          11280715012D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
    7.6250   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -4.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8542   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0542   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -3.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  5  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8 10  2  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13  8  1  0     0  0
 14 19  1  0     0  0
 15 10  1  0     0  0
 16 12  1  0     0  0
 17  4  2  0     0  0
 18 12  2  0     0  0
 19 15  2  0     0  0
 20 14  1  0     0  0
 21  5  1  0     0  0
 22 16  1  0     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
 11  3  1  0     0  0
 22 21  1  0     0  0
  7  8  1  0     0  0
 13 14  2  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.69897000433602

><pIC50 value against TTDS00247>
5.07572071393812

$$$$

  CDK    9/16/09,9:48

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.7783    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9274   -0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6474    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6436    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200    1.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834    2.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    1.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   -1.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3623   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7868   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4966    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7767    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135   -0.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2086    1.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274    0.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
  7 13  1  6  0  0  0 
  3  6  2  0  0  0  0 
  8 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 23  1  1  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.67778070526608

><pIC50 value against TTDS00247>
6.44369749923271

$$$$

  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 TTDS00008>
5.82390874094432

><pIC50 value against TTDS00247>
5.85387196432176

$$$$

  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 TTDS00008>
6.06048074738138

><pIC50 value against TTDS00247>
5.95860731484178

$$$$

          11280715542D 1   1.00000     0.00000     0

 46 50  0     0  0            999 V2000
    2.4652   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4641   -2.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1789   -2.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8953   -2.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8925   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771   -1.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7507   -1.3043    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7532   -0.4785    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0427   -0.0663    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3259   -0.4754    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3241   -1.3014    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0391   -1.7182    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3871   -0.0604    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6105   -2.9549    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3243   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7494   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0284   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3180   -1.7184    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4643   -2.9519    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4652   -3.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1783   -2.5386    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8932   -2.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1774   -1.7136    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6072   -2.5371    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3190   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0326   -2.5363    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0321   -1.7105    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3122   -1.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6016   -1.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7491   -4.1850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7497   -5.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1774   -4.1812    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8847   -1.3056    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3183   -3.7557    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0377   -2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1815   -5.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4670   -5.4195    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8894   -3.7644    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6064   -4.1725    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4700   -6.2445    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7570   -6.6595    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1746   -0.4789    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8879   -0.0642    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7493   -2.9559    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7486   -3.7809    0.0000 C   0  0  0  0  0  0           0  0  0
  7 12  1  0     0  0
 20 22  1  0     0  0
  8  9  1  0     0  0
 22 23  1  0     0  0
  9 10  1  0     0  0
 22 24  2  0     0  0
 10 11  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  6  1  2  0     0  0
 26 27  1  0     0  0
 10 13  1  0     0  0
 27 28  2  0     0  0
  1  2  1  0     0  0
 28 29  1  0     0  0
  4 14  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  1  7  1  0     0  0
 21 31  2  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
 32 38  2  0     0  0
 15 36  2  0     0  0
 37 33  2  0     0  0
 33 21  1  0     0  0
 26 35  1  0     0  0
  7  8  1  0     0  0
 30 34  1  0     0  0
 36 16  1  0     0  0
  3  4  1  0     0  0
 16 17  2  0     0  0
 37 38  1  0     0  0
 17 18  1  0     0  0
 33 39  1  0     0  0
  4  5  2  0     0  0
 39 40  1  0     0  0
 18 19  2  0     0  0
 38 41  1  0     0  0
 19 15  1  0     0  0
 41 42  1  0     0  0
  2  3  2  0     0  0
  6 43  1  0     0  0
 16 20  1  0     0  0
 43 44  1  0     0  0
  5  6  1  0     0  0
  2 45  1  0     0  0
 20 21  1  0     0  0
 45 46  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.76955107862173

><pIC50 value against TTDS00247>
9

$$$$

          11280715042D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.7417   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -8.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4917   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -9.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6875   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -8.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0542   -9.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1500   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -9.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -7.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -4.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8667   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -9.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -9.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167  -10.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.0667    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  1  1  0     0  0
  7  3  1  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  2  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 18  1  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18 22  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21 15  1  0     0  0
 22 16  2  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
 25  9  1  0     0  0
 26 27  2  0     0  0
 27 13  1  0     0  0
 28 26  1  0     0  0
  4  5  2  0     0  0
  8  7  2  0     0  0
 18 21  2  0     0  0
 28 19  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.39794000867204

><pIC50 value against TTDS00247>
7.07058107428571

$$$$

  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 TTDS00008>
6.30102999566398

><pIC50 value against TTDS00247>
7

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   12.4667   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8917   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6625   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0792   -3.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4792   -4.0792    0.0000 S   0  0  3  0  0  0           0  0  0
   12.8042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6250   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -5.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6167   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7917   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6250   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6292    1.7583    0.0000 N   0  0  3  0  0  0           0  0  0
   12.8042    0.3333    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8000   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1667   -4.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8750    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7167   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9042   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0500    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2792    1.7458    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8042    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0417    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3917    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6292    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2917    3.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2250   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3917   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8042   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0042   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1792   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 13  1  0     0  0
 15 26  1  0     0  0
 16 34  1  0     0  0
 17  6  2  0     0  0
 18  6  2  0     0  0
 19 23  1  0     0  0
 20  3  2  0     0  0
 21 12  2  0     0  0
 22 14  2  0     0  0
 23 15  1  0     0  0
 24 19  2  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 16  1  0     0  0
 28 16  1  0     0  0
 29  6  1  0     0  0
 30  7  1  0     0  0
 31 19  1  0     0  0
 32 10  1  0     0  0
 33 11  1  0     0  0
 34 35  1  0     0  0
 35 30  1  0     0  0
 36 29  1  0     0  0
 37 32  1  0     0  0
 38 33  1  0     0  0
 11 10  2  0     0  0
 37 38  1  0     0  0
  9 12  1  0     0  0
 21 22  1  0     0  0
 15 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.09691001300806

><pIC50 value against TTDS00247>
7.15490195998574

$$$$

          11280715552D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   11.3141  -18.4015    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3130  -19.2294    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0284  -19.6446    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0268  -17.9904    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7388  -18.3982    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7394  -19.2254    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4554  -19.6385    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1713  -19.2219    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1667  -18.3916    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4502  -17.9859    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4460  -17.1602    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1595  -16.7419    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8743  -17.1531    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5873  -16.7354    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5836  -15.9088    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0244  -17.1647    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3077  -16.7519    0.0000 C   0  0  3  0  0  0           0  0  0
   11.3029  -15.9227    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5903  -15.5139    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8735  -15.9233    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8737  -16.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5909  -17.1672    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1508  -15.9179    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8563  -15.4996    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6006  -19.6391    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8895  -19.2269    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4347  -15.5149    0.0000 Cl  0  0  0  0  0  0           0  0  0
   16.3013  -17.1424    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3057  -17.9643    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1772  -19.6367    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4662  -19.2245    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7599  -19.6341    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0554  -19.2281    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3512  -19.6343    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3486  -20.4512    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0564  -20.8602    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7668  -20.4524    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  5  4  1  0     0  0
  8  9  2  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10  5  2  0     0  0
 17 22  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
  2  3  2  0     0  0
  2 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 23 27  1  0     0  0
 12 13  2  0     0  0
 14 28  1  0     0  0
  3  6  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 26 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 24  1  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
  4 16  1  0     0  0
  7  8  1  0     0  0
 32 37  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.25963731050576

><pIC50 value against TTDS00247>
7.69897000433602

$$$$

  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 TTDS00008>
6.67162039656126

><pIC50 value against TTDS00247>
7.82390874094432

$$$$

          11280714572D 1   1.00000     0.00000     0

 41 46  0     1  0            999 V2000
   -0.1333   -5.0167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9208   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1333   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -5.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6333   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -8.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2667   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3583   -3.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5542   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -5.8042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8292   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -9.6667    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3583   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -0.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6042   -7.3667    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5417   -0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -8.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -9.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -2.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7792  -10.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    2.0500    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  2  0     0  0
  5  2  1  0     0  0
  6 11  1  0     0  0
  7  4  1  0     0  0
  8  2  2  0     0  0
  9  5  2  0     0  0
 20 10  1  6     0  0
 11 13  1  0     0  0
 12 18  2  0     0  0
 13 25  1  0     0  0
 14  1  1  1     0  0
 15  7  2  0     0  0
 16 15  1  0     0  0
 17 31  1  0     0  0
 18  8  1  0     0  0
 19  6  1  0     0  0
 20 29  1  0     0  0
 21  6  2  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24  7  1  0     0  0
 25 24  2  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
 30 22  1  0     0  0
 31 23  1  0     0  0
 32  9  1  0     0  0
 33 19  1  0     0  0
 34 16  1  0     0  0
 35 17  1  0     0  0
 36 33  1  0     0  0
 37 33  2  0     0  0
 38 34  1  0     0  0
 39 37  1  0     0  0
 40 36  2  0     0  0
 41 39  2  0     0  0
  4  5  1  0     0  0
 28 20  1  0     0  0
 12  9  1  0     0  0
 13 16  2  0     0  0
 17 30  1  0     0  0
 41 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.58004425151024

><pIC50 value against TTDS00247>
6.50863830616573

$$$$

  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 TTDS00008>
7.92081875395237

><pIC50 value against TTDS00247>
7.85387196432176

$$$$

  SciTegic01161211252D

 41 45  0  0  0  0            999 V2000
   -2.5713    1.8150    0.0000 N   0  0
   -2.5670    0.9854    0.0000 C   0  0
   -1.8504    0.5766    0.0000 C   0  0
   -1.1335    0.9928    0.0000 C   0  0
   -1.1378    1.8224    0.0000 N   0  0
   -1.8589    2.2358    0.0000 C   0  0
   -0.4172    0.5835    0.0000 N   0  0
    0.9189    0.5516    0.0000 N   0  0
    0.2625    1.0514    0.0000 C   0  0
    0.6462   -0.2272    0.0000 C   0  0
   -0.1761   -0.2070    0.0000 C   0  0
   -0.6028   -0.9081    0.0000 C   0  0
   -0.2085   -1.6296    0.0000 C   0  0
    0.6171   -1.6457    0.0000 C   0  0
    1.0401   -0.9442    0.0000 C   0  0
    0.2824    1.8761    0.0000 N   0  0
    1.0065    2.2713    0.0000 C   0  0
    1.7084    1.8396    0.0000 C   0  0
    2.4322    2.2342    0.0000 C   0  0
    2.4524    3.0597    0.0000 C   0  0
    1.7431    3.4893    0.0000 C   0  0
    1.0223    3.0923    0.0000 C   0  0
    0.3160    3.5188    0.0000 C   0  0
   -3.2794    0.5693    0.0000 N   0  0
    3.1363    1.8043    0.0000 C   0  0
    3.1161    0.9795    0.0000 O   0  0
    3.8608    2.1991    0.0000 N   0  0
    4.5649    1.7692    0.0000 C   0  0
    4.5421    0.9434    0.0000 C   0  0
    5.2454    0.5136    0.0000 C   0  0
    5.2844    2.1637    0.0000 C   0  0
    5.9884    1.7376    0.0000 C   0  0
    5.9695    0.9095    0.0000 C   0  0
    5.2254   -0.3112    0.0000 C   0  0
   -3.9959    0.9780    0.0000 C   0  0
   -4.7083    0.5618    0.0000 C   0  0
   -5.4249    0.9707    0.0000 C   0  0
    4.5013   -0.7063    0.0000 F   0  0
    5.9298   -0.7408    0.0000 F   0  0
    5.2205   -1.1321    0.0000 F   0  0
   -6.1426    1.3813    0.0000 N   0  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
  2 24  1  0
  4  5  2  0
 19 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
 30 33  2  0
  4  7  1  0
 32 31  2  0
 31 28  1  0
 14 15  2  0
 15 10  1  0
 32 33  1  0
  7 11  1  0
 30 34  1  0
  9 16  1  0
 24 35  1  0
  1  2  1  0
 35 36  1  0
 16 17  1  0
 36 37  1  0
  1  6  2  0
 34 38  1  0
 17 18  2  0
 34 39  1  0
 10  8  1  0
 34 40  1  0
 18 19  1  0
 37 41  3  0
M  END

><pIC50 value against TTDS00008>
6.61083391563547

><pIC50 value against TTDS00247>
5.91257354296371

$$$$

  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 TTDS00008>
6.01772876696043

><pIC50 value against TTDS00247>
5.67778070526608

$$$$

  Mrv0541 04051115152D          

 33 37  0  0  0  0            999 V2000
    4.6150    4.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3295    4.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    4.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7584    4.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4729    4.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874    4.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874    5.5780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9018    5.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9018    6.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2887    7.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6243    8.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4448    8.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6163    7.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3308    6.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3308    5.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6163    5.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6163    4.7530    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9018    4.3405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9018    3.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874    3.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4729    3.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7584    3.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3295    3.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150    3.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005    3.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    3.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    3.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    3.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    3.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    2.2780    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
  3  4  1  0  0  0  0
 23  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 21  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 16  8  2  0  0  0  0
  9 10  1  0  0  0  0
 13  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  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  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  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
 29 28  1  0  0  0  0
 33 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.66354026615147

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

          11280715112D 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
    0.7667   -2.8042    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
    3.2042   -0.2542    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
    1.2875   -1.9000    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
    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
    0.7750   -3.9917    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
   -0.2708   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -4.5917    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
   -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
  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 19  2  0     0  0
 13 10  2  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 11  2  0     0  0
 17 22  1  0     0  0
 18  3  2  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
 21 17  2  0     0  0
 22 14  1  0     0  0
 23 17  1  0     0  0
 24  8  1  0     0  0
 25  9  1  0     0  0
 26 20  1  0     0  0
 27 15  2  0     0  0
 28 20  2  0     0  0
 29 26  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 27  1  0     0  0
 33 32  2  0     0  0
  9  8  2  0     0  0
 30 31  1  0     0  0
  7 10  1  0     0  0
 13 12  1  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.22184874961636

><pIC50 value against TTDS00247>
6.07572071393812

$$$$

  SciTegic12131016252D

 24 26  0  0  0  0            999 V2000
    1.9069    0.5417    0.0000 N   0  0
    1.9057   -0.2857    0.0000 C   0  0
    2.6206   -0.6985    0.0000 N   0  0
    2.6188    0.9545    0.0000 C   0  0
    3.3341    0.5453    0.0000 C   0  0
    3.3344   -0.2857    0.0000 C   0  0
    4.1256   -0.5406    0.0000 N   0  0
    4.6132    0.1302    0.0000 N   0  0
    4.1244    0.8023    0.0000 C   0  0
    4.5346    1.5155    0.0000 C   0  0
    5.3607    1.5158    0.0000 C   0  0
    5.7717    2.2302    0.0000 C   0  0
    5.3578    2.9448    0.0000 C   0  0
    4.5285    2.9406    0.0000 C   0  0
    4.1212    2.2256    0.0000 C   0  0
    2.6163    1.7795    0.0000 N   0  0
    4.5370   -1.2557    0.0000 C   0  0
    4.1235   -1.9695    0.0000 C   0  0
    5.3620   -1.2570    0.0000 C   0  0
    5.7679    3.6607    0.0000 N   0  0
    6.5929    3.6634    0.0000 S   0  0
    7.0031    4.3792    0.0000 C   0  0
    6.8042    2.8708    0.0000 O   0  0
    7.3875    3.4542    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
  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  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  2  0
 21 24  2  0
M  END

><pIC50 value against TTDS00008>
5.2298847052129

><pIC50 value against TTDS00247>
5.63827216398241

$$$$

  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 TTDS00008>
5.68402965454308

><pIC50 value against TTDS00247>
6.84771165561694

$$$$

          11280715392D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    5.6167   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292    1.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6167   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0500    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -3.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0500   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4792    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625    0.1958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4875   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4792    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625    3.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500    3.9083    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  1  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11  4  2  0     0  0
 12  6  2  0     0  0
 13 23  1  0     0  0
 14 11  1  0     0  0
 15  6  1  0     0  0
 16 28  1  0     0  0
 17 15  2  0     0  0
 18 12  1  0     0  0
 19 15  1  0     0  0
 20 10  1  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23 24  1  0     0  0
 24 30  1  0     0  0
 25 18  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 20  1  0     0  0
 31 21  1  0     0  0
 32 25  1  0     0  0
  8 10  2  0     0  0
  7 14  2  0     0  0
 22 18  2  0     0  0
 16 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.92811799269387

><pIC50 value against TTDS00247>
8

$$$$

          11280715542D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -0.2540  -13.7902    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2550  -14.6203    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4623  -15.0365    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4606  -13.3780    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1745  -13.7868    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1752  -14.6161    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8931  -15.0305    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6109  -14.6127    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6063  -13.7802    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8878  -13.3735    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8836  -12.5456    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5990  -12.1261    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3157  -12.5384    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0306  -12.1196    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0269  -11.2909    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4583  -12.5501    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9694  -15.0310    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6823  -14.6178    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2564  -12.1400    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2567  -11.3171    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9673  -10.9071    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6823  -11.3177    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6819  -12.1426    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9667  -12.5571    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5878  -11.2999    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2976  -10.8805    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1181  -10.0759    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2974   -9.9979    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9697  -10.7544    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3966  -15.0285    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1095  -14.6153    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1954  -13.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0012  -13.6231    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4144  -14.3361    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8640  -14.9492    0.0000 C   0  0  0  0  0  0           0  0  0
  4 16  1  0     0  0
  7  8  2  0     0  0
  2 17  1  0     0  0
  5  4  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
 19 20  1  0     0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
 10  5  1  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  2  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  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 15 26  1  0     0  0
 25 12  1  0     0  0
  1  2  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.18708664335714

><pIC50 value against TTDS00247>
7.09691001300806

$$$$

  CDK    9/16/09,9:44

 31 35  0  0  0  0  0  0  0  0999 V2000
   -0.1835   -9.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -9.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299   -8.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853   -8.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -9.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441  -10.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581  -10.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727  -10.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -9.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -9.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982   -9.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -8.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120   -8.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -8.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -9.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -9.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612  -11.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458  -12.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463  -13.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737  -12.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778  -13.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631  -13.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -8.1023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   -8.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300  -10.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658  -14.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514  -14.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522  -15.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660  -15.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807  -15.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816  -14.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  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 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 31  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.35654732351381

><pIC50 value against TTDS00247>
5.85387196432176

$$$$

  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 TTDS00008>
6.6675615400844

><pIC50 value against TTDS00247>
6.98716277529483

$$$$

  SciTegic01161211252D

 40 44  0  0  0  0            999 V2000
   -3.7233  -10.3415    0.0000 C   0  0
   -3.1905   -8.7804    0.0000 C   0  0
   -3.9983   -8.9404    0.0000 C   0  0
   -4.2638   -9.7191    0.0000 C   0  0
   -2.9118  -10.1834    0.0000 C   0  0
   -2.6444   -9.4012    0.0000 C   0  0
   -2.9230   -7.9980    0.0000 C   0  0
    0.0464   -5.7218    0.0000 C   0  0
    0.0365   -6.5485    0.0000 C   0  0
    0.7432   -6.9713    0.0000 C   0  0
    1.4669   -6.5716    0.0000 C   0  0
    1.4769   -5.7449    0.0000 C   0  0
    0.7702   -5.3221    0.0000 C   0  0
   -0.6893   -6.9518    0.0000 C   0  0
   -1.3961   -6.5290    0.0000 C   0  0
   -1.4230   -8.1782    0.0000 N   0  0
   -0.6993   -7.7786    0.0000 C   0  0
   -2.1297   -7.7555    0.0000 C   0  0
   -2.1198   -6.9288    0.0000 N   0  0
   -2.9000   -6.6577    0.0000 N   0  0
   -3.3962   -7.3222    0.0000 C   0  0
   -1.3841   -5.6987    0.0000 N   0  0
    2.1956   -5.3429    0.0000 N   0  0
    2.9031   -5.7644    0.0000 C   0  0
    2.8917   -6.5878    0.0000 O   0  0
    3.6218   -5.3626    0.0000 O   0  0
    4.3293   -5.7841    0.0000 C   0  0
    5.0480   -5.3821    0.0000 C   0  0
    5.7555   -5.8037    0.0000 C   0  0
    5.0594   -4.5587    0.0000 C   0  0
   -2.3707  -10.8043    0.0000 N   0  0
   -2.6404  -11.5847    0.0000 C   0  0
   -2.1032  -12.2040    0.0000 C   0  0
   -1.2938  -12.0500    0.0000 N   0  0
   -1.0245  -11.2707    0.0000 C   0  0
   -1.5646  -10.6456    0.0000 C   0  0
   -0.7551  -12.6729    0.0000 C   0  0
   -1.0251  -13.4508    0.0000 O   0  0
    0.0536  -12.5178    0.0000 C   0  0
    0.5923  -13.1405    0.0000 N   0  0
 16 17  2  0
 17 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
  7 18  2  0
 15 22  1  0
 12 23  1  0
  2  3  2  0
 23 24  1  0
  3  4  1  0
 24 25  2  0
  4  1  2  0
 24 26  1  0
  1  5  1  0
 26 27  1  0
  5  6  2  0
 27 28  1  0
  6  2  1  0
 28 29  1  0
  2  7  1  0
 28 30  1  0
  8  9  2  0
  5 31  1  0
 31 32  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  9 14  1  0
 34 37  1  0
 14 15  2  0
 37 38  2  0
 15 19  1  0
 37 39  1  0
 18 16  1  0
 39 40  1  0
M  END

><pIC50 value against TTDS00008>
5.72124639904717

><pIC50 value against TTDS00247>
6.1180450286604

$$$$

          08180812492D 1   1.00000     0.00000     0

 45 51  0     0  0            999 V2000
    7.8192  -18.4436    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5297  -18.0265    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5237  -17.2072    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8090  -16.7989    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0985  -17.2160    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1029  -18.0414    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8181  -19.6856    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8169  -20.5133    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5298  -20.9261    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5279  -19.2728    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2461  -19.6817    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2452  -20.5106    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6787  -19.6832    0.0000 N   0  0  3  0  0  0           0  0  0
   14.9605  -19.2655    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6777  -20.5122    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9617  -20.9225    0.0000 N   0  0  3  0  0  0           0  0  0
   16.2892  -21.0665    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9512  -21.8193    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1332  -21.7271    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6463  -22.3886    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9763  -23.1424    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7978  -23.2308    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2810  -22.5685    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9603  -18.4405    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1018  -20.9247    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3879  -20.5112    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3940  -19.2721    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1048  -19.6868    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8196  -19.2765    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8218  -18.4506    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1031  -18.0368    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3912  -18.4494    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6756  -18.0388    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1018  -20.5118    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3945  -19.6855    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6813  -19.2721    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9653  -19.6836    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9668  -20.5129    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6805  -20.9226    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2509  -19.2710    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5364  -19.6834    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8220  -19.2709    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8040  -15.9738    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6830  -18.4471    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3982  -18.0359    0.0000 C   0  0  0  0  0  0           0  0  0
 10  7  1  0     0  0
 21 22  1  0     0  0
 11 12  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
  3  4  1  0     0  0
 14 24  2  0     0  0
  4  5  1  0     0  0
  8 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 13 27  1  0     0  0
 11 14  1  0     0  0
 27 28  2  0     0  0
 12 16  1  0     0  0
 28 29  1  0     0  0
 15 13  1  0     0  0
 29 30  2  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
 15 16  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  1  2  1  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 28 34  1  0     0  0
  1  6  1  0     0  0
 26 35  2  0     0  0
 16 19  1  0     0  0
 35 36  1  0     0  0
 18 17  1  0     0  0
 36 37  2  0     0  0
 17 15  2  0     0  0
 37 38  1  0     0  0
  8  9  1  0     0  0
 38 39  2  0     0  0
 39 26  1  0     0  0
  9 12  2  0     0  0
 37 40  1  0     0  0
 18 19  2  0     0  0
 40 41  1  0     0  0
  2  3  1  0     0  0
 41 42  1  0     0  0
 42  1  1  0     0  0
 19 20  1  0     0  0
  4 43  1  0     0  0
 11 10  2  0     0  0
 36 44  1  0     0  0
 20 21  2  0     0  0
 44 45  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.25963731050576

><pIC50 value against TTDS00247>
6.61978875828839

$$$$

  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 TTDS00008>
7.03151705144607

><pIC50 value against TTDS00247>
7.48148606012211

$$$$

          11280715552D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   11.3132   -6.9380    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3121   -7.7680    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0295   -8.1842    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0278   -6.5257    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7417   -6.9345    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7423   -7.7639    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4603   -8.1783    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1781   -7.7604    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1735   -6.9279    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4549   -6.5213    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4508   -5.6934    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1662   -5.2739    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8829   -5.6861    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5979   -5.2674    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5941   -4.4385    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0255   -5.6978    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5978   -8.1788    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8849   -7.7656    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3107   -5.2878    0.0000 C   0  0  3  0  0  0           0  0  0
   11.3104   -4.4648    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5998   -4.0549    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8849   -4.4653    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8853   -5.2903    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6005   -5.7048    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1575   -4.4545    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8648   -4.0283    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1705   -8.1763    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4576   -7.7631    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7434   -8.1738    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0349   -7.7598    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3227   -8.1671    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3170   -8.9913    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0298   -9.4068    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6011   -9.3994    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4380   -4.0529    0.0000 Cl  0  0  0  0  0  0           0  0  0
   16.3136   -5.6755    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3181   -6.4994    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7386   -8.9941    0.0000 C   0  0  0  0  0  0           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
 18 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  3  6  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
 15 26  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 38  1  0     0  0
 25 12  1  0     0  0
 32 34  1  0     0  0
  1  2  1  0     0  0
 25 35  1  0     0  0
  4 16  1  0     0  0
 14 36  1  0     0  0
  7  8  1  0     0  0
 36 37  1  0     0  0
  2 17  1  0     0  0
 29 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

  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 TTDS00008>
5.14508697769215

><pIC50 value against TTDS00247>
6.87942606879415

$$$$

  SciTegic01161211262D

 43 48  0  0  0  0            999 V2000
    6.3573  -25.5574    0.0000 N   0  0
    6.3573  -26.3870    0.0000 C   0  0
    7.0718  -26.7995    0.0000 C   0  0
    7.7909  -26.3870    0.0000 C   0  0
    7.7909  -25.5574    0.0000 N   0  0
    7.0718  -25.1404    0.0000 C   0  0
    8.5049  -26.8001    0.0000 N   0  0
    9.8409  -26.8389    0.0000 N   0  0
    9.1871  -26.3358    0.0000 C   0  0
    9.5641  -27.6162    0.0000 C   0  0
    8.7420  -27.5919    0.0000 C   0  0
    8.3116  -28.2906    0.0000 C   0  0
    8.7024  -29.0141    0.0000 C   0  0
    9.5277  -29.0346    0.0000 C   0  0
    9.9544  -28.3352    0.0000 C   0  0
    9.2112  -25.5111    0.0000 N   0  0
    9.9375  -25.1196    0.0000 C   0  0
   10.6371  -25.5550    0.0000 C   0  0
   11.3629  -25.1642    0.0000 C   0  0
   11.3874  -24.3387    0.0000 C   0  0
   10.6802  -23.9055    0.0000 C   0  0
    9.9574  -24.2987    0.0000 C   0  0
    9.2534  -23.8686    0.0000 C   0  0
   12.0648  -25.5978    0.0000 N   0  0
   12.7912  -25.2066    0.0000 C   0  0
   13.4931  -25.6406    0.0000 C   0  0
   12.8157  -24.3819    0.0000 O   0  0
    5.6427  -26.7995    0.0000 N   0  0
   13.4659  -26.4659    0.0000 C   0  0
   14.1670  -26.8998    0.0000 C   0  0
   14.8948  -26.5089    0.0000 C   0  0
   14.9172  -25.6797    0.0000 C   0  0
   14.2154  -25.2495    0.0000 C   0  0
   14.1417  -27.7243    0.0000 Cl  0  0
   15.5971  -26.9418    0.0000 C   0  0
   16.3232  -26.5501    0.0000 N   0  0
   17.0222  -26.9851    0.0000 C   0  0
   17.7462  -26.5968    0.0000 C   0  0
   17.7742  -25.7719    0.0000 N   0  0
   17.0722  -25.3367    0.0000 C   0  0
   16.3420  -25.7266    0.0000 C   0  0
   18.5018  -25.3829    0.0000 C   0  0
   19.2024  -25.8185    0.0000 C   0  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
  2 28  1  0
 26 29  2  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
 15 10  1  0
 32 33  2  0
 33 26  1  0
  7 11  1  0
 30 34  1  0
  9 16  1  0
 31 35  1  0
  1  2  1  0
 35 36  1  0
 36 37  1  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
 36 41  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  8  9  2  0
 39 42  1  0
 19 20  2  0
 42 43  1  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDS00247>
7.49485002168009

$$$$

  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 TTDS00008>
6.22184874961636

><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 TTDS00008>
5.50584540598156

><pIC50 value against TTDS00247>
7.01772876696043

$$$$

  SciTegic01161211252D

 40 45  0  0  0  0            999 V2000
   20.9324  -12.1326    0.0000 C   0  0
   20.1244  -12.2927    0.0000 C   0  0
   19.8591  -13.0715    0.0000 C   0  0
   20.3995  -13.6937    0.0000 C   0  0
   21.2110  -13.5358    0.0000 C   0  0
   21.4785  -12.7535    0.0000 C   0  0
   21.7514  -14.1582    0.0000 N   0  0
   21.4875  -14.9427    0.0000 C   0  0
   22.0300  -15.5614    0.0000 C   0  0
   22.8415  -15.4035    0.0000 N   0  0
   23.1089  -14.6211    0.0000 C   0  0
   22.5628  -14.0003    0.0000 C   0  0
   21.1999  -11.3503    0.0000 C   0  0
   24.1693   -9.0740    0.0000 C   0  0
   24.1593   -9.9008    0.0000 C   0  0
   24.8660  -10.3235    0.0000 C   0  0
   25.5898   -9.9239    0.0000 C   0  0
   25.5997   -9.0971    0.0000 C   0  0
   24.8930   -8.6743    0.0000 C   0  0
   23.4334  -10.3041    0.0000 C   0  0
   22.7267   -9.8814    0.0000 C   0  0
   22.6998  -11.5306    0.0000 N   0  0
   23.4236  -11.1308    0.0000 C   0  0
   21.9931  -11.1077    0.0000 C   0  0
   22.0030  -10.2810    0.0000 N   0  0
   21.2228  -10.0099    0.0000 N   0  0
   20.7267  -10.6745    0.0000 C   0  0
   22.7388   -9.0510    0.0000 N   0  0
   23.3824  -16.0244    0.0000 C   0  0
   26.3185   -8.6952    0.0000 N   0  0
   27.0259   -9.1167    0.0000 C   0  0
   27.0146   -9.9401    0.0000 O   0  0
   27.7447   -8.7148    0.0000 N   0  0
   28.4521   -9.1363    0.0000 C   0  0
   29.1709   -8.7343    0.0000 C   0  0
   29.8762   -9.1609    0.0000 C   0  0
   30.5928   -8.7624    0.0000 C   0  0
   30.6084   -7.9387    0.0000 C   0  0
   29.9011   -7.5149    0.0000 C   0  0
   29.1783   -7.9150    0.0000 C   0  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 20 21  2  0
 21 25  1  0
 24 22  1  0
 22 23  2  0
 23 20  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 13  1  0
 13 24  2  0
 21 28  1  0
 10 29  1  0
  1  2  2  0
 18 30  1  0
  2  3  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
  4  5  1  0
 31 33  1  0
  5  6  2  0
 33 34  1  0
  6  1  1  0
 34 35  1  0
 35 36  1  0
  5  7  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDS00247>
6.64397414280688

$$$$

  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 TTDS00008>
6.38615817812393

><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 TTDS00008>
6.19382002601611

><pIC50 value against TTDS00247>
6.20065945054642

$$$$

          11280715002D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    2.7792   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -3.9875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2042   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -5.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    1.1333    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8792   -0.2875    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8875   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5208   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -3.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0292   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2167   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    1.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625    2.5583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042    3.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15 27  1  0     0  0
 16 34  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19 24  1  0     0  0
 20  3  1  0     0  0
 21  4  2  0     0  0
 22 12  2  0     0  0
 23 13  2  0     0  0
 24 15  1  0     0  0
 25 19  2  0     0  0
 26 28  1  0     0  0
 27 29  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30  7  1  0     0  0
 31 10  1  0     0  0
 32 19  1  0     0  0
 33 11  1  0     0  0
 34 35  1  0     0  0
 35 30  1  0     0  0
 36 20  1  0     0  0
 37 32  1  0     0  0
 38 31  1  0     0  0
 39 33  1  0     0  0
 40 37  1  0     0  0
 11 10  2  0     0  0
 38 39  1  0     0  0
  9 12  1  0     0  0
 22 23  1  0     0  0
 15 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.30102999566398

><pIC50 value against TTDS00247>
7.15490195998574

$$$$

  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 TTDS00008>
6.53017798402184

><pIC50 value against TTDS00247>
7.13667713987954

$$$$

  SciTegic01161211252D

 44 49  0  0  0  0            999 V2000
   13.1563  -22.4423    0.0000 N   0  0
   13.1606  -23.2723    0.0000 C   0  0
   13.8775  -23.6813    0.0000 C   0  0
   14.5949  -23.2649    0.0000 C   0  0
   14.5906  -22.4349    0.0000 N   0  0
   13.8689  -22.0213    0.0000 C   0  0
   15.3113  -23.6744    0.0000 N   0  0
   16.6482  -23.7064    0.0000 N   0  0
   15.9915  -23.2063    0.0000 C   0  0
   16.3753  -24.4855    0.0000 C   0  0
   15.5527  -24.4653    0.0000 C   0  0
   15.1258  -25.1666    0.0000 C   0  0
   15.5203  -25.8885    0.0000 C   0  0
   16.3462  -25.9048    0.0000 C   0  0
   16.7695  -25.2027    0.0000 C   0  0
   16.0113  -22.3811    0.0000 N   0  0
   16.7359  -21.9857    0.0000 C   0  0
   17.4382  -22.4178    0.0000 C   0  0
   18.1622  -22.0230    0.0000 C   0  0
   18.1825  -21.1969    0.0000 C   0  0
   17.4727  -20.7672    0.0000 C   0  0
   16.7516  -21.1644    0.0000 C   0  0
   16.0450  -20.7378    0.0000 C   0  0
   18.8667  -22.4531    0.0000 N   0  0
   19.5914  -22.0580    0.0000 C   0  0
   20.2958  -22.4892    0.0000 C   0  0
   19.6117  -21.2329    0.0000 O   0  0
   20.2722  -23.3148    0.0000 C   0  0
   20.9757  -23.7458    0.0000 C   0  0
   21.7022  -23.3514    0.0000 C   0  0
   21.7209  -22.5214    0.0000 C   0  0
   21.0166  -22.0942    0.0000 C   0  0
   20.9541  -24.5709    0.0000 C   0  0
   20.2287  -24.9648    0.0000 F   0  0
   21.6579  -25.0022    0.0000 F   0  0
   20.9473  -25.3954    0.0000 F   0  0
   12.4479  -23.6887    0.0000 N   0  0
   11.7310  -23.2797    0.0000 C   0  0
   11.0183  -23.6961    0.0000 C   0  0
   10.3066  -23.2872    0.0000 C   0  0
   10.2640  -22.4704    0.0000 C   0  0
    9.4716  -22.2567    0.0000 C   0  0
    9.0235  -22.9444    0.0000 C   0  0
    9.5391  -23.5829    0.0000 N   0  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
 26 28  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  4  7  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 26  1  0
 15 10  1  0
 29 33  1  0
  7 11  1  0
 33 34  1  0
  9 16  1  0
 33 35  1  0
  1  2  1  0
 33 36  1  0
 16 17  1  0
  2 37  1  0
  1  6  2  0
 37 38  1  0
 17 18  2  0
 38 39  1  0
 10  8  1  0
 39 40  1  0
 40 41  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 40  1  0
M  END

><pIC50 value against TTDS00008>
6.02641037657274

><pIC50 value against TTDS00247>
6.04431224968649

$$$$

  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 TTDS00008>
5.85387196432176

><pIC50 value against TTDS00247>
6.11690664142431

$$$$

  SciTegic12111210002D

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

><pIC50 value against TTDS00008>
10.6777807052661

><pIC50 value against TTDS00247>
6.4089353929735

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   -5.2480  -25.4839    0.0000 N   0  0
   -5.2480  -26.3135    0.0000 C   0  0
   -4.5335  -26.7260    0.0000 C   0  0
   -3.8144  -26.3135    0.0000 C   0  0
   -3.8144  -25.4839    0.0000 N   0  0
   -4.5335  -25.0668    0.0000 C   0  0
   -3.1004  -26.7265    0.0000 N   0  0
   -1.7644  -26.7653    0.0000 N   0  0
   -2.4182  -26.2622    0.0000 C   0  0
   -2.0412  -27.5427    0.0000 C   0  0
   -2.8634  -27.5183    0.0000 C   0  0
   -3.2937  -28.2171    0.0000 C   0  0
   -2.9030  -28.9406    0.0000 C   0  0
   -2.0776  -28.9611    0.0000 C   0  0
   -1.6509  -28.2616    0.0000 C   0  0
   -2.3941  -25.4375    0.0000 N   0  0
   -1.6680  -25.0460    0.0000 C   0  0
   -0.9682  -25.4815    0.0000 C   0  0
   -0.2424  -25.0907    0.0000 C   0  0
   -0.2179  -24.2651    0.0000 C   0  0
   -0.9251  -23.8320    0.0000 C   0  0
   -1.6479  -24.2253    0.0000 C   0  0
   -2.3520  -23.7951    0.0000 C   0  0
    0.4595  -25.5242    0.0000 N   0  0
    1.1858  -25.1330    0.0000 C   0  0
    1.8878  -25.5671    0.0000 C   0  0
    1.2104  -24.3084    0.0000 O   0  0
   -5.9626  -26.7260    0.0000 N   0  0
    1.8530  -26.3873    0.0000 N   0  0
    2.6261  -26.6754    0.0000 N   0  0
    3.1390  -26.0292    0.0000 C   0  0
    2.6828  -25.3418    0.0000 C   0  0
    1.1656  -26.8435    0.0000 C   0  0
    3.9633  -26.0642    0.0000 C   0  0
    4.3451  -26.7956    0.0000 C   0  0
    4.4058  -25.3679    0.0000 C   0  0
    4.7851  -26.0614    0.0000 C   0  0
  1  6  2  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
  2 28  1  0
 26 29  1  0
 13 14  1  0
  4  7  1  0
 14 15  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 26  2  0
 15 10  1  0
 29 33  1  0
  7 11  1  0
 31 34  1  0
  9 16  1  0
 34 35  1  0
  1  2  1  0
 34 36  1  0
 16 17  1  0
 34 37  1  0
M  END

><pIC50 value against TTDS00008>
6.34582345812204

><pIC50 value against TTDS00247>
6.01818139282934

$$$$

          11280715542D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
    2.4652   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4641   -2.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1789   -2.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8953   -2.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8925   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771   -1.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7507   -1.3043    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7532   -0.4785    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0427   -0.0663    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3259   -0.4754    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3241   -1.3014    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0391   -1.7182    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3871   -0.0604    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6105   -2.9549    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3243   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0360   -2.9531    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7494   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0284   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3180   -1.7184    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4643   -2.9519    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4652   -3.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1783   -2.5386    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8932   -2.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1774   -1.7136    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6072   -2.5371    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3190   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0326   -2.5363    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0321   -1.7105    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3122   -1.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6016   -1.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7491   -4.1850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7497   -5.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4651   -5.4218    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1815   -5.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1774   -4.1812    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8847   -1.3056    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4671   -6.2468    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8894   -3.7644    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6064   -4.1725    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3183   -3.7557    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7536   -6.6610    0.0000 C   0  0  0  0  0  0           0  0  0
 20 15  1  0     0  0
  5  6  1  0     0  0
 17 21  1  0     0  0
  7 12  1  0     0  0
 21 22  1  0     0  0
  8  9  1  0     0  0
 21 23  1  0     0  0
  9 10  1  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 23 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  6  1  2  0     0  0
 26 27  2  0     0  0
 10 13  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  2  0     0  0
  4 14  1  0     0  0
 29 30  1  0     0  0
  1  7  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 14 15  1  0     0  0
 22 32  2  0     0  0
  7  8  1  0     0  0
 32 33  1  0     0  0
 15 16  2  0     0  0
 33 34  2  0     0  0
  3  4  1  0     0  0
 34 35  1  0     0  0
 16 17  1  0     0  0
 35 36  2  0     0  0
 36 22  1  0     0  0
 27 41  1  0     0  0
 31 37  1  0     0  0
 17 18  2  0     0  0
 34 38  1  0     0  0
  4  5  2  0     0  0
 36 39  1  0     0  0
 18 19  1  0     0  0
 39 40  1  0     0  0
  2  3  2  0     0  0
 19 20  2  0     0  0
 38 42  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.19382002601611

><pIC50 value against TTDS00247>
8.22184874961636

$$$$

  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 TTDS00008>
5.65169513695184

><pIC50 value against TTDS00247>
9

$$$$

  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 TTDS00008>
5.3840499483436

><pIC50 value against TTDS00247>
7.24412514432751

$$$$

  CDK    9/16/09,9:48

 21 23  0  0  0  0  0  0  0  0999 V2000
   13.6273   -5.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6260   -6.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3384   -6.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3365   -5.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0540   -5.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0531   -6.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661   -6.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4845   -6.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4854   -5.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7678   -5.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1974   -6.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9123   -6.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6236   -6.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3380   -6.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3406   -5.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6226   -5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9112   -5.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0549   -5.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9130   -5.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3325   -4.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0507   -6.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  1  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 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5 10  1  0  0  0  0 
 15 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1 19  1  0  0  0  0 
  7  8  2  0  0  0  0 
  4 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 14 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.06550154875643

><pIC50 value against TTDS00247>
5.79588001734407

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.3542   -5.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5667   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -5.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1417   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3792   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    1.2125    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  5  2  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9 11  2  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 17  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16  7  1  0     0  0
 17 19  2  0     0  0
 18 14  2  0     0  0
 19 15  1  0     0  0
 20 13  1  0     0  0
 21 12  1  0     0  0
 22  8  1  0     0  0
 23 22  1  0     0  0
 24 12  1  0     0  0
 25 20  1  0     0  0
 26 20  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 27  2  0     0  0
  3  4  1  0     0  0
 24 23  1  0     0  0
  9  7  1  0     0  0
 18 17  1  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDS00247>
7.39794000867204

$$$$

          11280715112D 1   1.00000     0.00000     0

 25 28  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
    3.4500   -0.8000    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
    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
    4.0375   -0.9167    0.0000 C   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
    4.1000   -1.5167    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
    1.8042   -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
    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
    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
    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
    1.2875   -1.9000    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
    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
    0.7667   -2.2000    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
  2  5  2  0     0  0
  3  1  2  0     0  0
  4  2  1  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  2  1  0     0  0
 11 10  1  0     0  0
 12  3  1  0     0  0
 13 16  1  0     0  0
 14  4  2  0     0  0
 15 13  2  0     0  0
 16 12  1  0     0  0
 17 13  1  0     0  0
 18  7  1  0     0  0
 19  9  1  0     0  0
 20 10  2  0     0  0
 21 11  2  0     0  0
 22 18  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 24  2  0     0  0
  9  7  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 25 21  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.04575749056067

><pIC50 value against TTDS00247>
5.72353819582676

$$$$

          11280715492D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   12.3485   -1.0435    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3473   -1.8665    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0607   -2.2815    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0588   -0.6286    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7729   -1.0396    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7736   -1.8619    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4922   -2.2750    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2059   -1.8623    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2008   -1.0320    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4861   -0.6231    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4813    0.2018    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1920    0.6161    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9024    0.2063    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6171    0.6198    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6128    1.4457    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8919    1.8561    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1804    1.4353    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4624    1.8414    0.0000 Cl  0  0  0  0  0  0           0  0  0
   17.3323    0.2135    0.0000 O   0  0  0  0  0  0           0  0  0
   18.0433    0.6274    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6339   -2.2806    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9211   -1.8653    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2031   -2.2793    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4904   -1.8639    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7769   -2.2780    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0681   -1.8629    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3524   -2.2731    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3516   -3.0983    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0641   -3.5114    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7820   -3.1040    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0560    0.1963    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3416    0.6041    0.0000 C   0  0  3  0  0  0           0  0  0
   12.3418    1.4328    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6330    0.1933    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5  4  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 14 19  1  0     0  0
  4  1  2  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
  2 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  2  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 11 12  1  0     0  0
  5  6  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  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
  6  7  1  0     0  0
  4 31  1  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
  1  2  1  0     0  0
 15 16  2  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDS00247>
7.39794000867204

$$$$

  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 TTDS00008>
5.80410034759077

><pIC50 value against TTDS00247>
7.15490195998574

$$$$

          11280715542D 1   1.00000     0.00000     0

 41 44  0     0  0            999 V2000
    2.4652   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4641   -2.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1789   -2.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8953   -2.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8925   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771   -1.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6105   -2.9549    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3243   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7494   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0284   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3180   -1.7184    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4643   -2.9519    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4652   -3.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1783   -2.5386    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8932   -2.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1774   -1.7136    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6072   -2.5371    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3190   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0326   -2.5363    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0321   -1.7105    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3122   -1.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6016   -1.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7491   -4.1850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7497   -5.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1774   -4.1812    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8847   -1.3056    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3183   -3.7557    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0377   -2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1815   -5.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4670   -5.4195    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8894   -3.7644    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6064   -4.1725    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4700   -6.2445    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7570   -6.6595    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7507   -1.3043    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0363   -1.7170    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3217   -1.3046    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3215   -0.4796    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3930   -0.0673    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0359   -0.0670    0.0000 C   0  0  0  0  0  0           0  0  0
 29  9  1  0     0  0
 19 20  1  0     0  0
  4  5  2  0     0  0
 20 21  2  0     0  0
  9 10  2  0     0  0
 21 22  1  0     0  0
  2  3  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 10 11  1  0     0  0
 14 24  2  0     0  0
  5  6  1  0     0  0
 24 25  1  0     0  0
 25 31  2  0     0  0
 11 12  2  0     0  0
 30 26  2  0     0  0
 26 14  1  0     0  0
 19 28  1  0     0  0
 12  8  1  0     0  0
 23 27  1  0     0  0
  6  1  2  0     0  0
  9 13  1  0     0  0
  1  2  1  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
  4  7  1  0     0  0
 26 32  1  0     0  0
 13 15  1  0     0  0
 32 33  1  0     0  0
  3  4  1  0     0  0
 31 34  1  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  7  8  1  0     0  0
  1 36  1  0     0  0
 15 17  2  0     0  0
 36 37  1  0     0  0
  8 29  2  0     0  0
 37 38  1  0     0  0
 16 18  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 18 19  2  0     0  0
 39 41  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.65757731917779

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

  SciTegic01161211252D

 39 44  0  0  0  0            999 V2000
   -3.3291   -4.0866    0.0000 N   0  0
   -4.1147   -4.3493    0.0000 C   0  0
   -4.2814   -5.1560    0.0000 C   0  0
   -3.6656   -5.7086    0.0000 N   0  0
   -2.8794   -5.4499    0.0000 C   0  0
   -2.7132   -4.6392    0.0000 C   0  0
   -3.8347   -6.5153    0.0000 C   0  0
   -2.5273   -1.7447    0.0000 C   0  0
   -3.3360   -1.9049    0.0000 C   0  0
   -3.6015   -2.6844    0.0000 C   0  0
   -3.0606   -3.3073    0.0000 C   0  0
   -2.2485   -3.1492    0.0000 C   0  0
   -1.9807   -2.3661    0.0000 C   0  0
   -2.2595   -0.9616    0.0000 C   0  0
    0.7126    1.3166    0.0000 C   0  0
    0.7026    0.4892    0.0000 C   0  0
    1.4099    0.0659    0.0000 C   0  0
    2.1344    0.4661    0.0000 C   0  0
    2.1442    1.2935    0.0000 C   0  0
    1.4369    1.7166    0.0000 C   0  0
   -0.0240    0.0855    0.0000 C   0  0
   -0.7313    0.5086    0.0000 C   0  0
   -0.7583   -1.1421    0.0000 N   0  0
   -0.0339   -0.7420    0.0000 C   0  0
   -1.4657   -0.7189    0.0000 C   0  0
   -1.4557    0.1085    0.0000 N   0  0
   -2.2367    0.3799    0.0000 N   0  0
   -2.7332   -0.2852    0.0000 C   0  0
   -0.7192    1.3397    0.0000 N   0  0
    2.8637    1.6959    0.0000 N   0  0
    3.5717    1.2739    0.0000 C   0  0
    4.2912    1.6762    0.0000 C   0  0
    3.5605    0.4498    0.0000 O   0  0
    4.9992    1.2543    0.0000 C   0  0
    5.7187    1.6566    0.0000 C   0  0
    6.4621    1.3085    0.0000 C   0  0
    7.0220    1.9135    0.0000 C   0  0
    6.6197    2.6329    0.0000 C   0  0
    5.8112    2.4725    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  8 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16 21  1  0
 21 22  2  0
 22 26  1  0
 25 23  1  0
 23 24  2  0
 24 21  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 14  1  0
 14 25  2  0
 22 29  1  0
 19 30  1  0
  4  7  1  0
 30 31  1  0
  1  2  1  0
 31 32  1  0
  1  6  1  0
 31 33  2  0
  2  3  1  0
 32 34  1  0
  3  4  1  0
 34 35  1  0
 35 36  1  0
  4  5  1  0
  5  6  1  0
  8  9  2  0
  9 10  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 35  1  0
 11  1  1  0
M  END

><pIC50 value against TTDS00008>
5.99353395775077

><pIC50 value against TTDS00247>
6.84771165561694

$$$$

  SciTegic01161211222D

 41 45  0  0  0  0            999 V2000
   10.5288  -18.8849    0.0000 N   0  0
   10.5331  -19.7146    0.0000 C   0  0
   11.2497  -20.1234    0.0000 C   0  0
   11.9667  -19.7071    0.0000 C   0  0
   11.9624  -18.8775    0.0000 N   0  0
   11.2412  -18.4641    0.0000 C   0  0
   12.6829  -20.1165    0.0000 N   0  0
   14.0191  -20.1485    0.0000 N   0  0
   13.3628  -19.6486    0.0000 C   0  0
   13.7464  -20.9272    0.0000 C   0  0
   12.9242  -20.9071    0.0000 C   0  0
   12.4973  -21.6081    0.0000 C   0  0
   12.8918  -22.3296    0.0000 C   0  0
   13.7173  -22.3459    0.0000 C   0  0
   14.1404  -21.6442    0.0000 C   0  0
   13.3826  -18.8237    0.0000 N   0  0
   14.1068  -18.4285    0.0000 C   0  0
   14.8089  -18.8604    0.0000 C   0  0
   15.5325  -18.4658    0.0000 C   0  0
   15.5528  -17.6400    0.0000 C   0  0
   14.8434  -17.2106    0.0000 C   0  0
   14.1225  -17.6076    0.0000 C   0  0
   13.4163  -17.1811    0.0000 C   0  0
   16.2368  -18.8957    0.0000 N   0  0
   16.9612  -18.5008    0.0000 C   0  0
   17.6652  -18.9318    0.0000 C   0  0
   16.9814  -17.6760    0.0000 O   0  0
   17.6416  -19.7571    0.0000 C   0  0
   18.3449  -20.1879    0.0000 C   0  0
   19.0710  -19.7936    0.0000 C   0  0
   19.0896  -18.9640    0.0000 C   0  0
   18.3858  -18.5369    0.0000 C   0  0
   18.3233  -21.0126    0.0000 C   0  0
   17.5982  -21.4063    0.0000 F   0  0
   19.0268  -21.4437    0.0000 F   0  0
   18.3165  -21.8368    0.0000 F   0  0
    9.8207  -20.1308    0.0000 N   0  0
    9.1040  -19.7220    0.0000 C   0  0
    8.3917  -20.1381    0.0000 C   0  0
    7.6750  -19.7293    0.0000 O   0  0
    6.9626  -20.1456    0.0000 C   0  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
 26 28  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  4  7  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 26  1  0
 15 10  1  0
 29 33  1  0
  7 11  1  0
 33 34  1  0
  9 16  1  0
 33 35  1  0
  1  2  1  0
 33 36  1  0
 16 17  1  0
  2 37  1  0
  1  6  2  0
 37 38  1  0
 17 18  2  0
 38 39  1  0
 10  8  1  0
 39 40  1  0
 18 19  1  0
 40 41  1  0
M  END

><pIC50 value against TTDS00008>
6.52870828894106

><pIC50 value against TTDS00247>
6.21752737583371

$$$$

  CDK    9/16/09,9:20

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.6917  -14.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917  -15.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4037  -15.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4037  -14.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1157  -14.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1202  -15.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028  -15.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3821  -15.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955  -14.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1083  -13.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778  -15.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4054  -16.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917  -17.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934  -17.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778  -18.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792  -19.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950  -19.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110  -19.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062  -18.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653  -19.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179  -17.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1125  -16.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1462  -13.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9522  -13.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5908  -12.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5076  -13.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3136  -13.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8690  -14.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6750  -14.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6184  -15.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6875  -14.1333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
  3  6  1  0  0  0  0 
 15 16  1  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  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  5  1  0  0  0  0 
 16 20  1  0  0  0  0 
  5  4  1  0  0  0  0 
 19 21  1  0  0  0  0 
  5 10  1  1  0  0  0 
  6 22  1  6  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
  2 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  6  0  0  0 
  3 12  1  6  0  0  0 
 24 26  2  0  0  0  0 
  1  2  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  1  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 31  1  6  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.33724216831843

><pIC50 value against TTDS00247>
5.64975198166584

$$$$

  Mrv0541 04051115152D          

 30 34  0  0  0  0            999 V2000
   -0.2093    3.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    3.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    3.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    4.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -1.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -1.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    0.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -1.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -2.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238   -2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -2.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -1.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238   -1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -2.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -1.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373   -3.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  0  0  0  0
 12  8  1  0  0  0  0
  9 10  2  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 19  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 20 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.31875876262441

><pIC50 value against TTDS00247>
6.39794000867204

$$$$

  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 TTDS00008>
7.11350927482752

><pIC50 value against TTDS00247>
9

$$$$

  SciTegic01161211252D

 44 48  0  0  0  0            999 V2000
   12.0409  -10.2991    0.0000 N   0  0
   12.0452  -11.1288    0.0000 C   0  0
   12.7618  -11.5375    0.0000 C   0  0
   13.4787  -11.1214    0.0000 C   0  0
   13.4744  -10.2917    0.0000 N   0  0
   12.7532   -9.8783    0.0000 C   0  0
   14.1949  -11.5307    0.0000 N   0  0
   15.5310  -11.5626    0.0000 N   0  0
   14.8747  -11.0627    0.0000 C   0  0
   15.2583  -12.3413    0.0000 C   0  0
   14.4361  -12.3212    0.0000 C   0  0
   14.0093  -13.0222    0.0000 C   0  0
   14.4038  -13.7438    0.0000 C   0  0
   15.2293  -13.7599    0.0000 C   0  0
   15.6523  -13.0583    0.0000 C   0  0
   14.8945  -10.2381    0.0000 N   0  0
   15.6187   -9.8428    0.0000 C   0  0
   16.3207  -10.2746    0.0000 C   0  0
   17.0443   -9.8800    0.0000 C   0  0
   17.0647   -9.0544    0.0000 C   0  0
   16.3553   -8.6248    0.0000 C   0  0
   15.6344   -9.0218    0.0000 C   0  0
   14.9282   -8.5954    0.0000 C   0  0
   17.7486  -10.3099    0.0000 N   0  0
   18.4729   -9.9151    0.0000 C   0  0
   19.1770  -10.3460    0.0000 C   0  0
   18.4932   -9.0903    0.0000 O   0  0
   19.1533  -11.1712    0.0000 C   0  0
   19.8566  -11.6020    0.0000 C   0  0
   20.5827  -11.2077    0.0000 C   0  0
   20.6013  -10.3782    0.0000 C   0  0
   19.8975   -9.9512    0.0000 C   0  0
   19.8350  -12.4268    0.0000 C   0  0
   19.1100  -12.8205    0.0000 F   0  0
   20.5385  -12.8578    0.0000 F   0  0
   19.8282  -13.2508    0.0000 F   0  0
   11.3328  -11.5449    0.0000 N   0  0
   10.6161  -11.1361    0.0000 C   0  0
    9.9039  -11.5524    0.0000 C   0  0
    9.1926  -11.1435    0.0000 N   0  0
    8.4789  -11.5574    0.0000 C   0  0
    7.7636  -11.1462    0.0000 C   0  0
    9.1910  -10.3185    0.0000 C   0  0
    9.9047   -9.9046    0.0000 C   0  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
 26 28  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  4  7  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 26  1  0
 15 10  1  0
 29 33  1  0
  7 11  1  0
 33 34  1  0
  9 16  1  0
 33 35  1  0
  1  2  1  0
 33 36  1  0
 16 17  1  0
  2 37  1  0
  1  6  2  0
 37 38  1  0
 17 18  2  0
 38 39  1  0
 10  8  1  0
 39 40  1  0
 18 19  1  0
 40 41  1  0
  8  9  2  0
 41 42  1  0
 19 20  2  0
 40 43  1  0
  9  7  1  0
 43 44  1  0
M  END

><pIC50 value against TTDS00008>
5.76295920862081

><pIC50 value against TTDS00247>
6.40011692792631

$$$$

          11280715492D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    5.0951   -0.2795    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0937   -1.1071    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8114   -1.5201    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8094    0.1332    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5230   -0.2755    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5237   -1.1025    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2373   -1.5134    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9550   -1.0983    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9498   -0.2680    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2310    0.1388    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2308    0.9637    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9410    1.3804    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6509    0.9683    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3651    1.3842    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3608    2.2102    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6403    2.6183    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9293    2.1998    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8066    0.9582    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0881    1.3684    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0854    2.1934    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3769    0.9536    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3808   -1.5190    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6641   -1.1059    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9511   -1.5178    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2343   -1.1046    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2346   -0.2786    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5269    0.1343    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8114   -0.2737    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8084   -1.0997    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5212   -1.5178    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0962    0.1424    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1004    0.9674    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6184   -0.2665    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2118    2.6036    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.0799    0.9756    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0843    0.1506    0.0000 C   0  0  0  0  0  0           0  0  0
 17 12  1  0     0  0
  5  4  1  0     0  0
  4 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 19 21  1  0     0  0
 10  5  2  0     0  0
  2 22  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  2  0     0  0
 24 25  1  0     0  0
 25 26  1  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
 13 14  1  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
  6  7  2  0     0  0
 28 31  1  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
  1  2  1  0     0  0
 31 33  2  0     0  0
 15 16  1  0     0  0
 17 34  1  0     0  0
  7  8  1  0     0  0
 14 35  1  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.55284196865778

><pIC50 value against TTDS00247>
8.09691001300806

$$$$

          11280715542D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -0.3275   -8.0344    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3286   -8.8638    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3881   -9.2796    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3864   -7.6226    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0997   -8.0311    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1003   -8.8596    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8175   -9.2736    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5347   -8.8561    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5301   -8.0244    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8123   -7.6181    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8081   -6.7910    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5229   -6.3719    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2389   -6.7838    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9532   -6.3653    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9495   -5.5374    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0422   -9.2741    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7545   -8.8613    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4682   -9.2716    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5142   -5.5532    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2209   -5.1274    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0343   -4.3236    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2122   -4.2527    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8909   -5.0126    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2422   -7.6070    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.1804   -8.8587    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2663   -8.0400    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0713   -7.8675    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4842   -8.5797    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9344   -9.1924    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3851   -6.7993    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0959   -6.3905    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0966   -5.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3847   -5.1565    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3294   -5.5680    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3317   -6.3939    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
  5  4  1  0     0  0
 17 18  1  0     0  0
 19 20  2  0     0  0
  8  9  1  0     0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
 10 11  1  0     0  0
 13 24  1  0     0  0
  2  3  2  0     0  0
 18 25  1  0     0  0
 25 26  1  0     0  0
 11 12  1  0     0  0
  5  6  2  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
  4 30  1  0     0  0
 30 31  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
 15 20  1  0     0  0
 19 12  1  0     0  0
  1  2  1  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 TTDS00008>
5.30102999566398

><pIC50 value against TTDS00247>
7.1249387366083

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
    7.2053   -4.2811    0.0000 N   0  0
    7.2096   -5.1107    0.0000 C   0  0
    7.9263   -5.5195    0.0000 C   0  0
    8.6432   -5.1032    0.0000 C   0  0
    8.6389   -4.2737    0.0000 N   0  0
    7.9177   -3.8603    0.0000 C   0  0
    9.3594   -5.5126    0.0000 N   0  0
   10.6955   -5.5446    0.0000 N   0  0
   10.0391   -5.0447    0.0000 C   0  0
   10.4228   -6.3233    0.0000 C   0  0
    9.6005   -6.3032    0.0000 C   0  0
    9.1738   -7.0041    0.0000 C   0  0
    9.5682   -7.7256    0.0000 C   0  0
   10.3938   -7.7419    0.0000 C   0  0
   10.8168   -7.0402    0.0000 C   0  0
   10.0590   -4.2199    0.0000 N   0  0
   10.7832   -3.8246    0.0000 C   0  0
   11.4851   -4.2565    0.0000 C   0  0
   12.2089   -3.8619    0.0000 C   0  0
   12.2291   -3.0362    0.0000 C   0  0
   11.5198   -2.6068    0.0000 C   0  0
   10.7989   -3.0038    0.0000 C   0  0
   10.0927   -2.5773    0.0000 C   0  0
    6.4972   -5.5269    0.0000 N   0  0
   12.9130   -4.2918    0.0000 C   0  0
   12.8929   -5.1166    0.0000 O   0  0
   13.6375   -3.8969    0.0000 N   0  0
   14.3416   -4.3268    0.0000 C   0  0
   14.3189   -5.1526    0.0000 C   0  0
   15.0221   -5.5824    0.0000 C   0  0
   15.7475   -5.1875    0.0000 C   0  0
   15.7652   -4.3584    0.0000 C   0  0
   15.0612   -3.9323    0.0000 C   0  0
   15.0016   -6.4072    0.0000 C   0  0
   14.2770   -6.8018    0.0000 C   0  0
   15.7055   -6.8374    0.0000 C   0  0
   14.9928   -7.2282    0.0000 C   0  0
  1  6  2  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
  2 24  1  0
  4  5  2  0
 19 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
 15 10  1  0
 32 33  2  0
 33 28  1  0
  7 11  1  0
 30 34  1  0
  9 16  1  0
 34 35  1  0
  1  2  1  0
 34 36  1  0
 16 17  1  0
 34 37  1  0
M  END

><pIC50 value against TTDS00008>
7.2839966563652

><pIC50 value against TTDS00247>
6.69464863055338

$$$$

  CDK    9/16/09,9:48

 23 25  0  0  0  0  0  0  0  0999 V2000
   -5.0109  -11.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123  -12.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993  -12.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012  -11.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831  -11.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795  -12.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636  -12.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469  -12.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506  -11.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710  -11.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257  -11.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611  -13.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313  -12.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180  -12.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391  -11.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058  -12.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068  -12.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047  -11.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159  -11.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257  -11.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174  -11.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223  -12.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051  -10.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 13  1  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 
  8 15  1  1  0  0  0 
  5  4  2  0  0  0  0 
 14 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 14  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 17 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.21467016498923

><pIC50 value against TTDS00247>
5.74472749489669

$$$$

  SciTegic01161211252D

 44 49  0  0  0  0            999 V2000
   -2.1588    1.5996    0.0000 N   0  0
   -2.1546    0.7700    0.0000 C   0  0
   -1.4379    0.3611    0.0000 C   0  0
   -0.7210    0.7774    0.0000 C   0  0
   -0.7253    1.6071    0.0000 N   0  0
   -1.4465    2.0205    0.0000 C   0  0
   -0.0047    0.3681    0.0000 N   0  0
    1.3314    0.3362    0.0000 N   0  0
    0.6750    0.8359    0.0000 C   0  0
    1.0587   -0.4427    0.0000 C   0  0
    0.2364   -0.4225    0.0000 C   0  0
   -0.1903   -1.1235    0.0000 C   0  0
    0.2041   -1.8450    0.0000 C   0  0
    1.0296   -1.8612    0.0000 C   0  0
    1.4526   -1.1596    0.0000 C   0  0
    0.6949    1.6607    0.0000 N   0  0
    1.4191    2.0560    0.0000 C   0  0
    2.1210    1.6241    0.0000 C   0  0
    2.8447    2.0187    0.0000 C   0  0
    2.8650    2.8444    0.0000 C   0  0
    2.1557    3.2739    0.0000 C   0  0
    1.4348    2.8770    0.0000 C   0  0
    0.7286    3.3033    0.0000 C   0  0
    3.5489    1.5888    0.0000 N   0  0
    4.2734    1.9837    0.0000 C   0  0
    4.9774    1.5528    0.0000 C   0  0
    4.2935    2.8085    0.0000 O   0  0
    4.9537    0.7276    0.0000 C   0  0
    5.6569    0.2967    0.0000 C   0  0
    6.3831    0.6910    0.0000 C   0  0
    6.4017    1.5205    0.0000 C   0  0
    5.6979    1.9476    0.0000 C   0  0
    5.6353   -0.5280    0.0000 C   0  0
    4.9103   -0.9217    0.0000 F   0  0
    6.3388   -0.9590    0.0000 F   0  0
    5.6286   -1.3522    0.0000 F   0  0
   -2.8669    0.3538    0.0000 N   0  0
   -3.5835    0.7627    0.0000 C   0  0  2  0  0  0
   -3.5851    1.5903    0.0000 C   0  0
   -4.2976    1.9991    0.0000 C   0  0
   -5.0124    1.5864    0.0000 C   0  0  2  0  0  0
   -5.0101    0.7604    0.0000 C   0  0
   -4.2929    0.3471    0.0000 C   0  0
   -5.7274    1.9979    0.0000 N   0  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
 26 28  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  4  7  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 26  1  0
 15 10  1  0
 29 33  1  0
  7 11  1  0
 33 34  1  0
  9 16  1  0
 33 35  1  0
  1  2  1  0
 33 36  1  0
 16 17  1  0
  2 37  1  0
  1  6  2  0
 38 37  1  1
 38 39  1  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  9  7  1  0
 41 44  1  6
M  END

><pIC50 value against TTDS00008>
6.21538270736712

><pIC50 value against TTDS00247>
6.13135556160517

$$$$

          08180812492D 1   1.00000     0.00000     0

 43 49  0     0  0            999 V2000
   13.1709    1.3062    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1696    0.4787    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8826    0.0658    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8805    1.7191    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5987    1.3103    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5978    0.4812    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0314    1.3088    0.0000 N   0  0  3  0  0  0           0  0  0
   15.3132    1.7263    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0305    0.4797    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3144    0.0694    0.0000 N   0  0  3  0  0  0           0  0  0
   16.6419   -0.0746    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3038   -0.8273    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4859   -0.7352    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9991   -1.3967    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3290   -2.1505    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1505   -2.2389    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6337   -1.5765    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3129    2.5513    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4546    0.0672    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7407    0.4807    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7467    1.7197    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4574    1.3050    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1722    1.7154    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1744    2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4557    2.9551    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7438    2.5424    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0283    2.9531    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4544    0.4800    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7472    1.3064    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0342    1.7198    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3181    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3195    0.4790    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0332    0.0693    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6036    1.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8892    1.3084    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1747    1.7211    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1748    2.5461    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8894    2.9584    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6044    2.5406    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3168    2.9495    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3211    3.7749    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6068    4.1897    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8882    3.7790    0.0000 C   0  0  0  0  0  0           0  0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  7 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 13  1  0     0  0
 23 24  2  0     0  0
 12 11  1  0     0  0
 24 25  1  0     0  0
 11  9  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 22 28  1  0     0  0
 12 13  2  0     0  0
 20 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  2  0     0  0
  1  2  2  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  2  0     0  0
 33 20  1  0     0  0
  5  8  1  0     0  0
 31 34  1  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  6 10  1  0     0  0
 35 36  1  0     0  0
 16 17  2  0     0  0
 36 37  1  0     0  0
 17 12  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
  9  7  1  0     0  0
  8 18  2  0     0  0
  7  8  1  0     0  0
  2 19  1  0     0  0
  9 10  1  0     0  0
 38 43  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 41 42  1  0     0  0
 42 43  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.29242982390206

><pIC50 value against TTDS00247>
6.79588001734407

$$$$

  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 TTDS00008>
7.25963731050576

><pIC50 value against TTDS00247>
8

$$$$

          11280715542D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
    2.4652   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4641   -2.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1789   -2.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8953   -2.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8925   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771   -1.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7507   -1.3043    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7532   -0.4785    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0427   -0.0663    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3259   -0.4754    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3241   -1.3014    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0391   -1.7182    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3871   -0.0604    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6105   -2.9549    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3243   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7494   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0284   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3180   -1.7184    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4643   -2.9519    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4652   -3.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1783   -2.5386    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8932   -2.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1774   -1.7136    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6072   -2.5371    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3190   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0326   -2.5363    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0321   -1.7105    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3122   -1.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6016   -1.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7491   -4.1850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7497   -5.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4651   -5.4218    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1815   -5.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1774   -4.1812    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8847   -1.3056    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3183   -3.7557    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8979   -5.4133    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9017   -6.2383    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0357   -3.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0377   -2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3202   -4.1816    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
 16 20  1  0     0  0
  5  6  1  0     0  0
 20 21  1  0     0  0
  7 12  1  0     0  0
 20 22  1  0     0  0
  8  9  1  0     0  0
 22 23  1  0     0  0
  9 10  1  0     0  0
 22 24  2  0     0  0
 10 11  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  6  1  2  0     0  0
 26 27  1  0     0  0
 10 13  1  0     0  0
 27 28  2  0     0  0
  1  2  1  0     0  0
 28 29  1  0     0  0
  4 14  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  1  7  1  0     0  0
 21 31  2  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
 15 41  2  0     0  0
 32 33  2  0     0  0
  7  8  1  0     0  0
 33 34  1  0     0  0
 41 16  1  0     0  0
 34 35  2  0     0  0
 35 21  1  0     0  0
 26 37  1  0     0  0
  3  4  1  0     0  0
 30 36  1  0     0  0
 16 17  2  0     0  0
 34 38  1  0     0  0
 17 18  1  0     0  0
 38 39  1  0     0  0
  4  5  2  0     0  0
 31 40  1  0     0  0
 18 19  2  0     0  0
 19 15  1  0     0  0
 40 42  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.69897000433602

><pIC50 value against TTDS00247>
9

$$$$

  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 TTDS00008>
6

><pIC50 value against TTDS00247>
6.7

$$$$

          11280715052D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    5.4292   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -8.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5042   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -9.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -8.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -9.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375   -9.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5375   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -7.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000  -10.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -9.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.0667    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 10  1  0     0  0
  9  3  1  0     0  0
 10  6  2  0     0  0
 11 12  1  0     0  0
 12 18  1  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18 21  2  0     0  0
 19 14  1  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 11  2  0     0  0
 23 14  2  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 22  1  0     0  0
 27 26  2  0     0  0
  3  5  2  0     0  0
  7  8  2  0     0  0
 20 18  1  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.48148606012211

><pIC50 value against TTDS00247>
6.25649023527157

$$$$

  SciTegic01161211252D

 36 40  0  0  0  0            999 V2000
   -5.5002  -11.9583    0.0000 N   0  0
   -5.4959  -12.7879    0.0000 C   0  0
   -4.7792  -13.1967    0.0000 C   0  0
   -4.0623  -12.7805    0.0000 C   0  0
   -4.0666  -11.9508    0.0000 N   0  0
   -4.7878  -11.5375    0.0000 C   0  0
   -3.3461  -13.1898    0.0000 N   0  0
   -2.0100  -13.2218    0.0000 N   0  0
   -2.6664  -12.7220    0.0000 C   0  0
   -2.2827  -14.0005    0.0000 C   0  0
   -3.1049  -13.9804    0.0000 C   0  0
   -3.5316  -14.6813    0.0000 C   0  0
   -3.1373  -15.4029    0.0000 C   0  0
   -2.3117  -15.4190    0.0000 C   0  0
   -1.8888  -14.7174    0.0000 C   0  0
   -2.6465  -11.8972    0.0000 N   0  0
   -1.9223  -11.5019    0.0000 C   0  0
   -1.2204  -11.9338    0.0000 C   0  0
   -0.4967  -11.5392    0.0000 C   0  0
   -0.4764  -10.7135    0.0000 C   0  0
   -1.1857  -10.2841    0.0000 C   0  0
   -1.9066  -10.6810    0.0000 C   0  0
   -2.6128  -10.2546    0.0000 C   0  0
    0.2075  -11.9691    0.0000 N   0  0
    0.9319  -11.5742    0.0000 C   0  0
    1.6360  -12.0051    0.0000 C   0  0
    0.9521  -10.7494    0.0000 O   0  0
   -6.2082  -13.2041    0.0000 N   0  0
    1.5966  -12.8250    0.0000 C   0  0
    2.3681  -13.1178    0.0000 C   0  0
    2.8851  -12.4745    0.0000 C   0  0
    2.4328  -11.7842    0.0000 S   0  0
    3.7091  -12.5144    0.0000 C   0  0
    4.0865  -13.2480    0.0000 C   0  0
    4.1557  -11.8207    0.0000 C   0  0
    4.5330  -12.5129    0.0000 C   0  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
  2 28  1  0
 26 29  2  0
 13 14  1  0
  4  7  1  0
 14 15  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 26  1  0
 15 10  1  0
 31 33  1  0
  7 11  1  0
 33 34  1  0
  9 16  1  0
 33 35  1  0
  1  2  1  0
 33 36  1  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   14.0486  -11.7458    0.0000 N   0  0
   14.0474  -12.5732    0.0000 C   0  0
   14.7622  -12.9860    0.0000 N   0  0
   14.7604  -11.3330    0.0000 C   0  0
   15.4758  -11.7422    0.0000 C   0  0
   15.4761  -12.5732    0.0000 C   0  0
   16.2666  -12.8290    0.0000 N   0  0
   16.7549  -12.1573    0.0000 N   0  0
   16.2661  -11.4852    0.0000 C   0  0
   16.6762  -10.7720    0.0000 C   0  0
   17.5024  -10.7717    0.0000 C   0  0
   17.9134  -10.0573    0.0000 C   0  0
   17.4994   -9.3427    0.0000 C   0  0
   16.6702   -9.3469    0.0000 C   0  0
   16.2629  -10.0619    0.0000 C   0  0
   14.7580  -10.5080    0.0000 N   0  0
   17.9096   -8.6268    0.0000 F   0  0
   18.7384  -10.0561    0.0000 O   0  0
   16.6787  -13.5437    0.0000 C   0  0  1  0  0  0
   16.2658  -14.2579    0.0000 C   0  0
   17.5037  -13.5441    0.0000 C   0  0
   17.9158  -14.2588    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
 21 22  1  0
M  END

><pIC50 value against TTDS00008>
5.55284196865778

><pIC50 value against TTDS00247>
6.39254497678533

$$$$

          11280715492D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    0.4314  -17.0423    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4301  -17.8700    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1438  -18.2851    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1418  -16.6319    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8559  -17.0384    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8568  -17.8654    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5755  -18.2784    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2893  -17.8612    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2841  -17.0353    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5693  -16.6263    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5646  -15.8014    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2753  -15.3870    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9859  -15.7968    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7007  -15.3832    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6964  -14.5573    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9753  -14.1468    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2637  -14.5675    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2834  -18.2841    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9962  -17.8687    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7144  -18.2828    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4272  -17.8675    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1408  -18.2816    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1391  -15.8068    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2877  -15.8097    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4230  -15.3961    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4228  -14.5788    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2864  -14.1683    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9971  -14.5774    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9988  -15.4014    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8498  -17.8663    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5656  -18.2766    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5664  -19.1020    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8537  -19.5152    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1356  -19.1076    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4161  -15.7897    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1272  -15.3756    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5456  -14.1615    0.0000 Cl  0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  2 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  1  0     0  0
  4 23  1  0     0  0
 23 25  1  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
  2  3  2  0     0  0
 11 12  1  0     0  0
  5  6  1  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 24 29  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 22 30  1  0     0  0
 13 14  2  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 15 16  2  0     0  0
 22 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  7  8  1  0     0  0
 14 35  1  0     0  0
 16 17  1  0     0  0
 35 36  1  0     0  0
 17 12  2  0     0  0
 17 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDS00247>
8.15490195998574

$$$$

          11280715002D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    4.2042   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.3542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6292   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -3.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5375   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -4.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3542   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    0.3458    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1292    1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5292   -2.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -4.1250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5000   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417    2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792    3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15 30  1  0     0  0
 16 25  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  3  1  0     0  0
 20  4  2  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23 24  1  0     0  0
 24 15  1  0     0  0
 25 26  1  0     0  0
 26 15  1  0     0  0
 27  7  1  0     0  0
 28 10  1  0     0  0
 29 11  1  0     0  0
 30 32  1  0     0  0
 31 16  1  0     0  0
 32 27  1  0     0  0
 33 35  1  0     0  0
 34 19  1  0     0  0
 35 31  1  0     0  0
 36 28  1  0     0  0
 37 29  1  0     0  0
 11 10  2  0     0  0
 36 37  1  0     0  0
  9 12  1  0     0  0
 21 22  1  0     0  0
 16 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.39794000867204

><pIC50 value against TTDS00247>
7.52287874528034

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.9542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -2.6792    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3792   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -4.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1042   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    1.0208    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8792    2.4458    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7125   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3458   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7458   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2042   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    3.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15 30  1  0     0  0
 16 24  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  3  1  0     0  0
 20  4  2  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23 25  1  0     0  0
 24 26  1  0     0  0
 25 15  1  0     0  0
 26 15  1  0     0  0
 27  7  1  0     0  0
 28 10  1  0     0  0
 29 11  1  0     0  0
 30 31  1  0     0  0
 31 27  1  0     0  0
 32 16  1  0     0  0
 33 19  1  0     0  0
 34 28  1  0     0  0
 35 29  1  0     0  0
 11 10  2  0     0  0
 34 35  1  0     0  0
  9 12  1  0     0  0
 21 22  1  0     0  0
 16 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDS00247>
7.15490195998574

$$$$

          01230816042D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    7.5527   -4.1291    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5516   -4.9565    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2664   -5.3694    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2646   -3.7164    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9800   -4.1255    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9834   -4.9586    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7026   -5.3699    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4230   -4.9527    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4195   -4.1196    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6957   -3.7037    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1386   -5.3632    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8519   -4.9488    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5635   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2764   -4.9487    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2746   -4.1228    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5540   -3.7124    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8441   -4.1286    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9874   -3.7074    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7035   -4.1170    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4163   -3.7016    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1325   -4.1112    0.0000 N   0  0  3  0  0  0           0  0  0
   16.2202   -4.9279    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0279   -5.0961    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4375   -4.3799    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8830   -3.7692    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8403   -3.7170    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8414   -2.8909    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1277   -2.4786    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4123   -2.8913    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4152   -3.7206    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1295   -4.1291    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2649   -6.1944    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  2  0     0  0
 15 16  1  0     0  0
  4  1  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5 10  1  0     0  0
 15 18  1  0     0  0
  6  7  1  0     0  0
 18 19  1  0     0  0
  7  8  2  0     0  0
 19 20  1  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
  8 11  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  2  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
  1 26  1  0     0  0
 14 15  2  0     0  0
  3 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.27572413039921

><pIC50 value against TTDS00247>
6.46852108295774

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.3167   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -2.7417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7417   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6500   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4667   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125    0.9583    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9833   -3.5125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3583   -1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3875   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5667   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7542   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    2.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2375   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    3.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4125   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15 30  1  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  3  1  0     0  0
 19  4  2  0     0  0
 20 12  2  0     0  0
 21 13  2  0     0  0
 22 24  1  0     0  0
 23 25  1  0     0  0
 24 15  1  0     0  0
 25 15  1  0     0  0
 26 23  1  0     0  0
 27  7  1  0     0  0
 28 10  1  0     0  0
 29 11  1  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 18  1  0     0  0
 34 28  1  0     0  0
 35 29  1  0     0  0
 11 10  2  0     0  0
 34 35  1  0     0  0
  9 12  1  0     0  0
 20 21  1  0     0  0
 26 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.14874165128093

><pIC50 value against TTDS00247>
7.30102999566398

$$$$

  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 TTDS00008>
7.36653154442041

><pIC50 value against TTDS00247>
7.79588001734407

$$$$

  SciTegic01161211252D

 44 49  0  0  0  0            999 V2000
   -4.9499    1.7003    0.0000 N   0  0
   -4.9456    0.8707    0.0000 C   0  0
   -4.2290    0.4620    0.0000 C   0  0
   -3.5121    0.8782    0.0000 C   0  0
   -3.5164    1.7077    0.0000 N   0  0
   -4.2376    2.1211    0.0000 C   0  0
   -2.7959    0.4689    0.0000 N   0  0
   -1.4599    0.4369    0.0000 N   0  0
   -2.1163    0.9367    0.0000 C   0  0
   -1.7326   -0.3418    0.0000 C   0  0
   -2.5548   -0.3216    0.0000 C   0  0
   -2.9815   -1.0225    0.0000 C   0  0
   -2.5872   -1.7440    0.0000 C   0  0
   -1.7616   -1.7603    0.0000 C   0  0
   -1.3387   -1.0586    0.0000 C   0  0
   -2.0963    1.7615    0.0000 N   0  0
   -1.3722    2.1567    0.0000 C   0  0
   -0.6703    1.7249    0.0000 C   0  0
    0.0533    2.1194    0.0000 C   0  0
    0.0736    2.9451    0.0000 C   0  0
   -0.6357    3.3745    0.0000 C   0  0
   -1.3565    2.9775    0.0000 C   0  0
   -2.0627    3.4040    0.0000 C   0  0
    0.7574    1.6896    0.0000 N   0  0
    1.4819    2.0845    0.0000 C   0  0
    2.1859    1.6540    0.0000 C   0  0
    1.5020    2.9091    0.0000 O   0  0
   -5.6580    0.4546    0.0000 N   0  0
    2.1554    0.8337    0.0000 N   0  0
    2.9259    0.5486    0.0000 N   0  0
    3.4395    1.1984    0.0000 C   0  0
    2.9798    1.8835    0.0000 C   0  0
    4.2640    1.1677    0.0000 C   0  0
    4.6495    0.4383    0.0000 N   0  0
    2.9410   -0.2763    0.0000 C   0  0
    2.2342   -0.7018    0.0000 C   0  0
    3.6629   -0.6757    0.0000 C   0  0
    2.9457   -1.0948    0.0000 C   0  0
    4.2051   -0.2614    0.0000 C   0  0
    4.5872   -0.9884    0.0000 C   0  0
    5.4118   -1.0235    0.0000 N   0  0
    5.8529   -0.3252    0.0000 C   0  0
    5.4693    0.4082    0.0000 C   0  0
    5.7946   -1.7542    0.0000 C   0  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
  2 28  1  0
 26 29  2  0
 13 14  1  0
  4  7  1  0
 14 15  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 26  1  0
 15 10  1  0
 31 33  1  0
  7 11  1  0
 33 34  1  0
  9 16  1  0
 30 35  1  0
  1  2  1  0
 35 36  1  0
 16 17  1  0
 35 37  1  0
  1  6  2  0
 35 38  1  0
 34 39  1  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 34 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  9  7  1  0
 41 44  1  0
M  END

><pIC50 value against TTDS00008>
7.20065945054642

><pIC50 value against TTDS00247>
6.75202673363819

$$$$

          11280715492D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   13.8997  -25.5555    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8984  -26.3830    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6120  -26.7981    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6100  -25.1450    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3241  -25.5515    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3250  -26.3784    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0391  -26.7916    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7574  -26.3743    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7522  -25.5485    0.0000 N   0  0  0  0  0  0           0  0  0
   16.0374  -25.1395    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0327  -24.3145    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7434  -23.9001    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4540  -24.3100    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1642  -23.8964    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1599  -23.0704    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4389  -22.6600    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7318  -23.0808    0.0000 N   0  0  0  0  0  0           0  0  0
   17.4354  -21.8351    0.0000 O   0  0  0  0  0  0           0  0  0
   18.1445  -21.4181    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4556  -25.1349    0.0000 Cl  0  0  0  0  0  0           0  0  0
   14.6073  -24.3200    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8928  -23.9122    0.0000 C   0  0  3  0  0  0           0  0  0
   13.8900  -23.0872    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1810  -24.3247    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1849  -26.7971    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4675  -26.3818    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7539  -26.7959    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0412  -26.3805    0.0000 N   0  0  3  0  0  0           0  0  0
   11.0465  -25.5546    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3381  -25.1439    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6174  -25.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6191  -26.3757    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3324  -26.7959    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9064  -25.1359    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9104  -24.3109    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1911  -25.5471    0.0000 O   0  0  0  0  0  0           0  0  0
 17 12  2  0     0  0
  5  4  1  0     0  0
 16 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 13 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
 10  5  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 22 24  1  0     0  0
  2  3  2  0     0  0
  2 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 15 16  2  0     0  0
 31 34  1  0     0  0
  7  8  1  0     0  0
 34 35  1  0     0  0
 16 17  1  0     0  0
 34 36  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.20065945054642

><pIC50 value against TTDS00247>
8

$$$$

  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 TTDS00008>
6.07572071393812

><pIC50 value against TTDS00247>
6.71219827006977

$$$$

  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 TTDS00008>
5.37571790416433

><pIC50 value against TTDS00247>
5.27572413039921

$$$$

          11280715002D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    2.8042   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -2.6125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2292   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -2.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1375   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9542   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4958   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9000    1.0875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9083   -2.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0542   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2417   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    2.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17 26  1  0     0  0
 18  3  1  0     0  0
 19  4  2  0     0  0
 20 12  2  0     0  0
 21 13  2  0     0  0
 22 30  1  0     0  0
 23  7  1  0     0  0
 24 10  1  0     0  0
 25 11  1  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
 28 17  1  0     0  0
 29 17  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 18  1  0     0  0
 33 24  1  0     0  0
 34 25  1  0     0  0
 11 10  2  0     0  0
 33 34  1  0     0  0
  9 12  1  0     0  0
 20 21  1  0     0  0
 22 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.63827216398241

><pIC50 value against TTDS00247>
7.22184874961636

$$$$

  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 TTDS00008>
6.3767507096021

><pIC50 value against TTDS00247>
7.16115090926274

$$$$

  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 TTDS00008>
5.94309514866353

><pIC50 value against TTDS00247>
6.54668165995296

$$$$

          11280715122D 1   1.00000     0.00000     0

 31 35  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
    3.2042   -0.2542    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
    1.2875   -1.9000    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
    2.7167    0.8458    0.0000 O   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
    3.5542    0.2333    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
    0.2542   -3.7000    0.0000 C   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
    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
   -0.7875   -3.1000    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
   -0.7875   -3.7000    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  4  1  0     0  0
 14 18  2  0     0  0
 15 11  2  0     0  0
 16 21  1  0     0  0
 17  3  2  0     0  0
 18 15  1  0     0  0
 19 16  2  0     0  0
 20 14  1  0     0  0
 21 13  1  0     0  0
 22 16  1  0     0  0
 23  8  1  0     0  0
 24  9  1  0     0  0
 25 20  1  0     0  0
 26 20  2  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 29  2  0     0  0
  9  8  2  0     0  0
 27 28  1  0     0  0
  7 10  1  0     0  0
 14 12  1  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDS00247>
6.95860731484177

$$$$

          11280715122D 1   1.00000     0.00000     0

 28 31  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
    1.8042   -2.2000    0.0000 C   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
    2.3792   -2.9917    0.0000 N   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
    1.2875   -1.9000    0.0000 C   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
    0.2500   -1.9042    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
    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
    1.2875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -2.2042    0.0000 O   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
    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
    0.2500   -1.3042    0.0000 O   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
    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  2  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13 12  1  0     0  0
 14 13  1  0     0  0
 15  4  1  0     0  0
 16 22  1  0     0  0
 17  3  2  0     0  0
 18 11  2  0     0  0
 19 14  2  0     0  0
 20 13  2  0     0  0
 21 16  2  0     0  0
 22 15  1  0     0  0
 23 14  1  0     0  0
 24 16  1  0     0  0
 25  8  1  0     0  0
 26 10  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 10  8  2  0     0  0
 27 28  1  0     0  0
  9 11  1  0     0  0
 20 18  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00247>
7.22184874961636

$$$$

  SciTegic01161211252D

 40 44  0  0  0  0            999 V2000
   -2.6263   -4.2351    0.0000 N   0  0
   -2.6220   -5.0647    0.0000 C   0  0
   -1.9054   -5.4735    0.0000 C   0  0
   -1.1885   -5.0574    0.0000 C   0  0
   -1.1928   -4.2277    0.0000 N   0  0
   -1.9139   -3.8143    0.0000 C   0  0
   -0.4722   -5.4667    0.0000 N   0  0
    0.8638   -5.4986    0.0000 N   0  0
    0.2075   -4.9987    0.0000 C   0  0
    0.5912   -6.2773    0.0000 C   0  0
   -0.2311   -6.2572    0.0000 C   0  0
   -0.6578   -6.9582    0.0000 C   0  0
   -0.2635   -7.6797    0.0000 C   0  0
    0.5621   -7.6959    0.0000 C   0  0
    0.9851   -6.9943    0.0000 C   0  0
    0.2274   -4.1740    0.0000 N   0  0
    0.9515   -3.7788    0.0000 C   0  0
    1.6534   -4.2106    0.0000 C   0  0
    2.3772   -3.8160    0.0000 C   0  0
    2.3974   -2.9904    0.0000 C   0  0
    1.6881   -2.5609    0.0000 C   0  0
    0.9673   -2.9579    0.0000 C   0  0
    0.2610   -2.5314    0.0000 C   0  0
    3.0813   -4.2459    0.0000 N   0  0
    3.8058   -3.8511    0.0000 C   0  0
    4.5098   -4.2820    0.0000 C   0  0
    3.8259   -3.0263    0.0000 O   0  0
    4.4861   -5.1072    0.0000 C   0  0
    5.1893   -5.5380    0.0000 C   0  0
    5.9155   -5.1437    0.0000 C   0  0
    5.9341   -4.3142    0.0000 C   0  0
    5.2302   -3.8872    0.0000 C   0  0
    5.1677   -6.3628    0.0000 C   0  0
    4.4427   -6.7565    0.0000 F   0  0
    5.8712   -6.7937    0.0000 F   0  0
    5.1610   -7.1868    0.0000 F   0  0
   -3.3344   -5.4809    0.0000 N   0  0
   -4.0509   -5.0721    0.0000 C   0  0
   -4.7633   -5.4884    0.0000 C   0  0
   -5.4745   -5.0795    0.0000 N   0  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
 26 28  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  4  7  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 26  1  0
 15 10  1  0
 29 33  1  0
  7 11  1  0
 33 34  1  0
  9 16  1  0
 33 35  1  0
  1  2  1  0
 33 36  1  0
 16 17  1  0
  2 37  1  0
  1  6  2  0
 37 38  1  0
 17 18  2  0
 38 39  1  0
 10  8  1  0
 39 40  1  0
M  END

><pIC50 value against TTDS00008>
5.75745857170162

><pIC50 value against TTDS00247>
5.89008413697621

$$$$

  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 TTDS00008>
6.36151074304536

><pIC50 value against TTDS00247>
7.60205999132796

$$$$

          11280715052D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    4.7792   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -4.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0625   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -3.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8250   -5.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3375   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875    0.0083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.0000   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.4292    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  1  2  0     0  0
  7  3  2  0     0  0
  8 11  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13 10  2  0     0  0
 14  7  1  0     0  0
 15 17  2  0     0  0
 16 12  2  0     0  0
 17 13  1  0     0  0
 18 15  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
  4  5  2  0     0  0
  8  7  1  0     0  0
 15 16  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.57186520597121

><pIC50 value against TTDS00247>
6.82390874094432

$$$$

          11280715002D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    2.7375   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -0.8875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1625   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8875    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -2.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0625   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    1.3833    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9333   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5625   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9875   -1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1750   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6875   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  6  2  0     0  0
  4 13  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12  9  1  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
 15  2  1  0     0  0
 16 15  1  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19  4  1  0     0  0
 20  5  2  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23 28  1  0     0  0
 24  8  1  0     0  0
 25 11  1  0     0  0
 26 16  1  0     0  0
 27 16  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 19  1  0     0  0
 31 24  1  0     0  0
 32 25  1  0     0  0
 11  8  2  0     0  0
 31 32  1  0     0  0
 10 12  1  0     0  0
 23 29  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.22184874961636

><pIC50 value against TTDS00247>
8

$$$$

  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 TTDS00008>
7.25963731050576

><pIC50 value against TTDS00247>
7.95860731484177

$$$$

  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 TTDS00008>
6.43297363384094

><pIC50 value against TTDS00247>
7.82390874094432

$$$$

          11280715412D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    0.7542   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4667   -1.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -1.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2875    2.7708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6750   -1.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0375    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583    3.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    3.4458    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4792    0.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6750    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3875   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2625   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125   -2.3167    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  6  2  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11 12  1  0     0  0
 12 10  1  0     0  0
 13  2  1  0     0  0
 14 19  1  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17  6  1  0     0  0
 18  9  1  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22  9  1  0     0  0
 23  9  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 24  1  0     0  0
 27 25  2  0     0  0
 28 27  1  0     0  0
  5  2  1  0     0  0
 28 26  2  0     0  0
 10 14  2  0     0  0
 11  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDS00247>
5.74472749489669

$$$$

          11280715532D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
    2.4652   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4641   -2.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1789   -2.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8953   -2.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8925   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771   -1.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7507   -1.3043    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7532   -0.4785    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0427   -0.0663    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3259   -0.4754    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3241   -1.3014    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0391   -1.7182    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3871   -0.0604    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6105   -2.9549    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3243   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7494   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0284   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3180   -1.7184    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4643   -2.9519    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4652   -3.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1783   -2.5386    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8932   -2.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1774   -1.7136    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6072   -2.5371    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3190   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0326   -2.5363    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0321   -1.7105    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3122   -1.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6016   -1.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7491   -4.1850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7497   -5.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1774   -4.1812    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8847   -1.3056    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3183   -3.7557    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0377   -2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1815   -5.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4670   -5.4195    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8894   -3.7644    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6064   -4.1725    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4700   -6.2445    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7570   -6.6595    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1746   -0.4789    0.0000 F   0  0  0  0  0  0           0  0  0
 16 20  1  0     0  0
  5  6  1  0     0  0
 20 21  1  0     0  0
  7 12  1  0     0  0
 20 22  1  0     0  0
  8  9  1  0     0  0
 22 23  1  0     0  0
  9 10  1  0     0  0
 22 24  2  0     0  0
 10 11  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  6  1  2  0     0  0
 26 27  1  0     0  0
 10 13  1  0     0  0
 27 28  2  0     0  0
  1  2  1  0     0  0
 28 29  1  0     0  0
  4 14  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  1  7  1  0     0  0
 21 31  2  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
 32 38  2  0     0  0
 15 36  2  0     0  0
 37 33  2  0     0  0
 33 21  1  0     0  0
 26 35  1  0     0  0
  7  8  1  0     0  0
 30 34  1  0     0  0
 36 16  1  0     0  0
  3  4  1  0     0  0
 16 17  2  0     0  0
 37 38  1  0     0  0
 17 18  1  0     0  0
 33 39  1  0     0  0
  4  5  2  0     0  0
 39 40  1  0     0  0
 18 19  2  0     0  0
 38 41  1  0     0  0
 19 15  1  0     0  0
 41 42  1  0     0  0
  2  3  2  0     0  0
  6 43  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.58502665202918

><pIC50 value against TTDS00247>
8.69897000433602

$$$$

  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 TTDS00008>
6.14569395819892

><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 TTDS00008>
7.46852108295774

><pIC50 value against TTDS00247>
5.73518217699046

$$$$

  SciTegic01161211262D

 34 38  0  0  0  0            999 V2000
    7.2924    1.8792    0.0000 N   0  0
    7.2967    1.0496    0.0000 C   0  0
    8.0133    0.6408    0.0000 C   0  0
    8.7303    1.0570    0.0000 C   0  0
    8.7260    1.8866    0.0000 N   0  0
    8.0047    2.3000    0.0000 C   0  0
    9.4464    0.6477    0.0000 N   0  0
   10.7827    0.6157    0.0000 N   0  0
   10.1263    1.1156    0.0000 C   0  0
   10.5100   -0.1630    0.0000 C   0  0
    9.6877   -0.1429    0.0000 C   0  0
    9.2610   -0.8438    0.0000 C   0  0
    9.6553   -1.5654    0.0000 C   0  0
   10.4808   -1.5816    0.0000 C   0  0
   10.9039   -0.8799    0.0000 C   0  0
   10.1461    1.9404    0.0000 N   0  0
   10.8703    2.3356    0.0000 C   0  0
   11.5723    1.9037    0.0000 C   0  0
   12.2960    2.2983    0.0000 C   0  0
   12.3162    3.1240    0.0000 C   0  0
   11.6068    3.5535    0.0000 C   0  0
   10.8861    3.1565    0.0000 C   0  0
   10.1797    3.5830    0.0000 C   0  0
    6.5843    0.6334    0.0000 N   0  0
   13.0001    1.8684    0.0000 C   0  0
   12.9799    1.0436    0.0000 O   0  0
   13.7245    2.2633    0.0000 N   0  0
   14.4288    1.8334    0.0000 C   0  0
   14.4059    1.0076    0.0000 C   0  0
   15.1092    0.5779    0.0000 C   0  0
   15.8346    0.9728    0.0000 C   0  0
   15.8523    1.8019    0.0000 C   0  0
   15.1483    2.2279    0.0000 C   0  0
   15.0887   -0.2470    0.0000 C   0  0
  9 16  1  0
  1  2  1  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
  2 24  1  0
  4  5  2  0
 19 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
 15 10  1  0
 32 33  2  0
 33 28  1  0
  7 11  1  0
 30 34  1  0
M  END

><pIC50 value against TTDS00008>
5.99353395775077

><pIC50 value against TTDS00247>
5.14429916916456

$$$$

  CDK    9/16/09,9:44

 27 30  0  0  0  0  0  0  0  0999 V2000
   -0.8626  -22.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463  -22.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492  -21.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644  -20.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651  -22.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651  -23.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792  -23.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939  -23.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899  -22.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752  -22.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773  -22.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750  -21.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911  -20.8407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100  -21.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083  -22.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916  -22.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823  -24.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668  -24.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674  -25.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948  -24.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989  -25.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841  -26.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244  -20.8419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716  -21.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491  -23.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869  -27.0304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160  -26.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  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 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.36653154442041

><pIC50 value against TTDS00247>
7.36653154442041

$$$$

  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
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    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 TTDS00008>
5.62708799702989

><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 TTDS00008>
5.44369749923271

><pIC50 value against TTDS00247>
8

$$$$

  SciTegic01161211252D

 42 46  0  0  0  0            999 V2000
   -1.3476   -9.6438    0.0000 N   0  0
   -1.3433  -10.4734    0.0000 C   0  0
   -0.6266  -10.8822    0.0000 C   0  0
    0.0903  -10.4659    0.0000 C   0  0
    0.0860   -9.6364    0.0000 N   0  0
   -0.6352   -9.2230    0.0000 C   0  0
    0.8066  -10.8753    0.0000 N   0  0
    2.1427  -10.9073    0.0000 N   0  0
    1.4863  -10.4074    0.0000 C   0  0
    1.8700  -11.6860    0.0000 C   0  0
    1.0477  -11.6659    0.0000 C   0  0
    0.6210  -12.3668    0.0000 C   0  0
    1.0153  -13.0883    0.0000 C   0  0
    1.8409  -13.1046    0.0000 C   0  0
    2.2639  -12.4029    0.0000 C   0  0
    1.5062   -9.5826    0.0000 N   0  0
    2.2303   -9.1874    0.0000 C   0  0
    2.9323   -9.6192    0.0000 C   0  0
    3.6560   -9.2246    0.0000 C   0  0
    3.6762   -8.3990    0.0000 C   0  0
    2.9669   -7.9695    0.0000 C   0  0
    2.2461   -8.3665    0.0000 C   0  0
    1.5398   -7.9400    0.0000 C   0  0
    4.3601   -9.6545    0.0000 N   0  0
    5.0846   -9.2596    0.0000 C   0  0
    5.7887   -9.6906    0.0000 C   0  0
    5.1048   -8.4349    0.0000 O   0  0
    5.7650  -10.5159    0.0000 C   0  0
    6.4682  -10.9467    0.0000 C   0  0
    7.1944  -10.5524    0.0000 C   0  0
    7.2130   -9.7229    0.0000 C   0  0
    6.5091   -9.2958    0.0000 C   0  0
    6.4466  -11.7714    0.0000 C   0  0
    5.7216  -12.1651    0.0000 F   0  0
    7.1501  -12.2025    0.0000 F   0  0
    6.4399  -12.5955    0.0000 F   0  0
   -2.0557  -10.8896    0.0000 N   0  0
   -2.7722  -10.4808    0.0000 C   0  0
   -3.4846  -10.8969    0.0000 C   0  0
   -4.1958  -10.4882    0.0000 C   0  0
   -4.9095  -10.9020    0.0000 C   0  0
   -5.6247  -10.4909    0.0000 N   0  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
 26 28  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  4  7  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 26  1  0
 15 10  1  0
 29 33  1  0
  7 11  1  0
 33 34  1  0
  9 16  1  0
 33 35  1  0
  1  2  1  0
 33 36  1  0
 16 17  1  0
  2 37  1  0
  1  6  2  0
 37 38  1  0
 17 18  2  0
 38 39  1  0
 10  8  1  0
 39 40  1  0
 18 19  1  0
 40 41  1  0
  8  9  2  0
 41 42  1  0
M  END

><pIC50 value against TTDS00008>
6.22257317761069

><pIC50 value against TTDS00247>
5.77963036754861

$$$$

  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 TTDS00008>
7.69897000433602

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

          08180812492D 1   1.00000     0.00000     0

 40 46  0     0  0            999 V2000
   -0.7395  -12.4345    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7407  -13.2621    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0278  -13.6751    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0298  -12.0218    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6884  -12.4305    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875  -13.2596    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1210  -12.4321    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4028  -12.0145    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1200  -13.2612    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4040  -13.6713    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7315  -13.8153    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3935  -14.5682    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5755  -14.4761    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0887  -15.1374    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4187  -15.8913    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2401  -15.9798    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7233  -15.3174    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4026  -11.1895    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4558  -13.6737    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1697  -13.2601    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8363  -12.0210    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5471  -12.4357    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2618  -12.0254    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2640  -11.1995    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5454  -10.7857    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8335  -11.1984    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1631  -12.4345    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8763  -12.0210    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5923  -12.4325    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5908  -13.2618    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8772  -13.6716    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3067  -12.0199    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.3030  -11.1965    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0134  -10.7840    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7302  -11.1928    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.7323  -12.0188    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0174  -12.4359    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4431  -10.7776    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1179  -10.7878    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5441  -13.2607    0.0000 Cl  0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  2 19  1  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  7 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 13  1  0     0  0
 23 24  2  0     0  0
 12 11  1  0     0  0
 24 25  1  0     0  0
 11  9  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 20 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 12 13  2  0     0  0
 28 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  2  0     0  0
 31 20  1  0     0  0
  1  2  2  0     0  0
 29 32  1  0     0  0
 32 33  1  0     0  0
 14 15  2  0     0  0
  5  8  1  0     0  0
 15 16  1  0     0  0
  6 10  1  0     0  0
 16 17  2  0     0  0
 32 37  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 17 12  1  0     0  0
 35 38  1  0     0  0
  9  7  1  0     0  0
 26 39  1  0     0  0
  8 18  2  0     0  0
 22 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.27572413039921

><pIC50 value against TTDS00247>
7.30980391997149

$$$$

  SciTegic07061118172D

 36 40  0  0  0  0            999 V2000
   18.4849  -13.2712    0.0000 C   0  0
   18.4838  -14.0982    0.0000 C   0  0
   19.1983  -14.5110    0.0000 C   0  0
   19.9146  -14.0978    0.0000 C   0  0
   19.9118  -13.2675    0.0000 C   0  0
   19.1965  -12.8585    0.0000 C   0  0
   20.6295  -14.5090    0.0000 N   0  0
   19.1940  -12.0337    0.0000 N   0  0
   19.9091  -11.6199    0.0000 C   0  0
   19.9086  -10.7988    0.0000 C   0  0
   19.1948  -10.3846    0.0000 O   0  0
   18.4800  -10.7979    0.0000 C   0  0
   18.4789  -11.6253    0.0000 C   0  0
   17.7692  -14.5101    0.0000 N   0  0
   17.0527  -14.0943    0.0000 C   0  0
   16.3403  -14.5026    0.0000 C   0  0
   16.3354  -15.3277    0.0000 O   0  0
   17.0491  -15.7429    0.0000 C   0  0
   17.7678  -15.3328    0.0000 C   0  0
   21.3432  -14.0955    0.0000 C   0  0
   22.0546  -14.5072    0.0000 N   0  0
   22.7679  -14.0944    0.0000 C   0  0
   22.7670  -13.2688    0.0000 C   0  0
   22.0470  -12.8577    0.0000 C   0  0
   21.3369  -13.2729    0.0000 N   0  0
   22.0428  -12.0329    0.0000 N   0  0
   22.7550  -11.6169    0.0000 C   0  0
   24.1798  -10.7871    0.0000 C   0  0
   22.7497  -10.7962    0.0000 C   0  0
   23.4568  -10.3817    0.0000 C   0  0
   24.1836  -11.6127    0.0000 C   0  0
   23.4742  -12.0244    0.0000 C   0  0
   21.3265  -11.6242    0.0000 C   0  0
   23.4786  -12.8491    0.0000 C   0  0
   23.4490   -9.5571    0.0000 C   0  0
   24.1594   -9.1379    0.0000 O   0  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
  7 20  1  0
  2  3  1  0
 20 21  2  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 22 23  2  0
  8 13  1  0
 23 24  1  0
  9 10  1  0
 24 25  2  0
 25 20  1  0
 10 11  1  0
 24 26  1  0
 11 12  1  0
 26 27  1  0
 27 32  2  0
 12 13  1  0
 31 28  2  0
 28 30  1  0
 29 27  1  0
 29 30  2  0
  1  2  2  0
  2 14  1  0
 31 32  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
 26 33  1  0
  6  8  1  0
 32 34  1  0
  8  9  1  0
 30 35  1  0
 35 36  1  0
M  END

><pIC50 value against TTDS00008>
6.08724669632868

><pIC50 value against TTDS00247>
9

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   16.5393  -22.6044    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5380  -23.4294    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2489  -23.8411    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2469  -22.1928    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9629  -22.6003    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9680  -23.4294    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7585  -23.6805    0.0000 N   0  0  3  0  0  0           0  0  0
   18.7497  -22.3393    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2379  -23.0066    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0793  -21.5860    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8990  -21.4893    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0603  -20.6798    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3403  -20.2761    0.0000 N   0  0  0  0  0  0           0  0  0
   18.7340  -20.8363    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3907  -22.1602    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0598  -22.9158    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5461  -23.5766    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3656  -23.4876    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2079  -22.0652    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6990  -22.7283    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4815  -22.4661    0.0000 N   0  0  0  0  0  0           0  0  0
   22.4739  -21.6410    0.0000 N   0  0  3  0  0  0           0  0  0
   21.6868  -21.3933    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1348  -21.1515    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8075  -20.3358    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8268  -22.1937    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8260  -21.3712    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1134  -20.9607    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1148  -22.6056    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1127  -20.1382    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0191  -24.4607    0.0000 C   0  0  3  0  0  0           0  0  0
   18.4738  -25.0764    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8250  -24.6251    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8247  -19.7263    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
  7 31  1  0     0  0
 13 14  1  0     0  0
 31 32  1  0     0  0
 14 10  1  0     0  0
 31 33  1  0     0  0
 15 16  2  0     0  0
 30 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00247>
7.85387196432176

$$$$

          11280715002D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   15.4417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7792    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3792   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6375   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0542   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   16.5917    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4542   -0.9292    0.0000 S   0  0  3  0  0  0           0  0  0
   13.6000   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3792   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7667   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6000   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8792   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1667   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3667    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5417    1.3375    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7750   -0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1417   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6917   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8792   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1667   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8917    1.3458    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7417   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2000    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5417   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1292    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1292    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3000    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3042    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9792    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  5  2  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14 13  1  0     0  0
 15  2  1  0     0  0
 16 15  1  0     0  0
 17  8  2  0     0  0
 18  8  2  0     0  0
 19  4  2  0     0  0
 20 12  2  0     0  0
 21 14  2  0     0  0
 22 28  1  0     0  0
 23  8  1  0     0  0
 24  7  1  0     0  0
 25 11  1  0     0  0
 26 16  1  0     0  0
 27 16  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 23  1  0     0  0
 31 24  1  0     0  0
 32 25  1  0     0  0
 11  7  2  0     0  0
 31 32  1  0     0  0
 10 12  1  0     0  0
 22 29  1  0     0  0
 21 20  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDS00247>
7.15490195998574

$$$$

  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 TTDS00008>
5.35654732351381

><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 TTDS00008>
5.27654432796481

><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 TTDS00008>
5.99139982823808

><pIC50 value against TTDS00247>
5.2839966563652

$$$$

          11280715042D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.7875   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7875   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -5.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8250   -6.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8250   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6375   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3375   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -6.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375    0.8458    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  1  2  0     0  0
  7  3  2  0     0  0
  8 11  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12 16  1  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22  9  1  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
  4  5  2  0     0  0
  8  7  1  0     0  0
 16 17  2  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.64016451766011

><pIC50 value against TTDS00247>
6.21467016498923

$$$$

  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 TTDS00008>
5.85387196432176

><pIC50 value against TTDS00247>
6.38933983691012

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    0.1402  -17.0833    0.0000 N   0  0
    0.1391  -17.9107    0.0000 C   0  0
    0.8539  -18.3235    0.0000 N   0  0
    0.8521  -16.6705    0.0000 C   0  0
    1.5675  -17.0797    0.0000 C   0  0
    1.5677  -17.9107    0.0000 C   0  0
    2.3582  -18.1665    0.0000 N   0  0
    2.8465  -17.4948    0.0000 N   0  0
    2.3578  -16.8227    0.0000 C   0  0
    2.7679  -16.1095    0.0000 C   0  0
    3.5940  -16.1092    0.0000 C   0  0
    4.0050  -15.3948    0.0000 C   0  0
    3.5911  -14.6802    0.0000 C   0  0
    2.7618  -14.6844    0.0000 C   0  0
    2.3545  -15.3994    0.0000 C   0  0
    0.8496  -15.8455    0.0000 N   0  0
    4.8300  -15.3936    0.0000 O   0  0
    4.0013  -13.9643    0.0000 O   0  0
    4.8262  -13.9616    0.0000 C   0  0
    2.6130  -18.9495    0.0000 C   0  0
    2.2388  -19.6847    0.0000 C   0  0
    2.9741  -20.0589    0.0000 N   0  0
    3.3483  -19.3236    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 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00008>
5.93930215964639

><pIC50 value against TTDS00247>
6.61798295742513

$$$$

          11280715492D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    0.0577  -24.2048    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0565  -25.0286    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7707  -25.4441    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7687  -23.7895    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4835  -24.2009    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4843  -25.0240    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2036  -25.4374    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9179  -25.0244    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9128  -24.1932    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1974  -23.7839    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1926  -22.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9040  -22.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6151  -22.9537    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3306  -22.5397    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3262  -21.7131    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6046  -21.3023    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8924  -21.7234    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6577  -25.4431    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3712  -25.0273    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0898  -25.4418    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8033  -25.0261    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5175  -25.4406    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7659  -22.9637    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6620  -22.9666    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0493  -22.5572    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0490  -21.7392    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6607  -21.3238    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3720  -21.7377    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3736  -22.5626    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2270  -25.0249    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9434  -25.4355    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9443  -26.2616    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2310  -26.6752    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5123  -26.2673    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0465  -22.9465    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7582  -22.5322    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1737  -21.3170    0.0000 Cl  0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  2 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  1  0     0  0
  4 23  1  0     0  0
 23 25  1  0     0  0
 24 25  1  0     0  0
 10 11  1  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
 24 29  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 22 30  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
 22 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  7  8  1  0     0  0
 14 35  1  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
 17 12  1  0     0  0
 17 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.09691001300806

><pIC50 value against TTDS00247>
6.39794000867204

$$$$

          08180812492D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
   11.6126  -11.3070    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6113  -12.1346    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3243  -12.5476    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3223  -10.8943    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0405  -11.3030    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0396  -12.1321    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4730  -11.3046    0.0000 N   0  0  3  0  0  0           0  0  0
   13.7549  -10.8870    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4721  -12.1337    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7562  -12.5438    0.0000 N   0  0  3  0  0  0           0  0  0
   15.0835  -12.6878    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7455  -13.4407    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9275  -13.3486    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4408  -14.0099    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7708  -14.7638    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5923  -14.8523    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0754  -14.1899    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7546  -10.0620    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8963  -12.5462    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1824  -12.1326    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1884  -10.8935    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8991  -11.3082    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6140  -10.8979    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6160  -10.0720    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8974   -9.6582    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1855  -10.0709    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4701   -9.6603    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8962  -12.1332    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1889  -11.3070    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4758  -10.8935    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7598  -11.3050    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7613  -12.1343    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4748  -12.5441    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0454  -10.8924    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3308  -11.3049    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6164  -10.8923    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6165  -10.0673    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9022   -9.6547    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3311   -9.6549    0.0000 C   0  0  0  0  0  0           0  0  0
  8 18  2  0     0  0
  7  8  1  0     0  0
  2 19  1  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  7 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 13  1  0     0  0
 23 24  2  0     0  0
 12 11  1  0     0  0
 24 25  1  0     0  0
 11  9  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 22 28  1  0     0  0
 12 13  2  0     0  0
 20 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  2  0     0  0
  1  2  2  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  2  0     0  0
 33 20  1  0     0  0
  5  8  1  0     0  0
 31 34  1  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  6 10  1  0     0  0
 35 36  1  0     0  0
 16 17  2  0     0  0
 36 37  1  0     0  0
 17 12  1  0     0  0
 37 38  1  0     0  0
  9  7  1  0     0  0
 37 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.18045606445813

><pIC50 value against TTDS00247>
6.35654732351381

$$$$

  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 TTDS00008>
5.82710530224782

><pIC50 value against TTDS00247>
5.85387196432176

$$$$

          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
    3.2042   -0.2542    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
    1.2875   -1.9000    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
    0.2500   -3.1042    0.0000 C   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
    2.7167    0.8458    0.0000 O   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
   -0.2708   -2.8000    0.0000 C   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
   -0.7875   -3.7000    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
   -0.7875   -3.1000    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
    4.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8250   -3.7000    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  4  1  0     0  0
 14 19  2  0     0  0
 15 11  2  0     0  0
 16 23  1  0     0  0
 17  3  2  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 18  1  0     0  0
 22 18  2  0     0  0
 23 13  1  0     0  0
 24 27  2  0     0  0
 25 16  1  0     0  0
 26  8  1  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
 29  9  1  0     0  0
 30 24  1  0     0  0
 31 30  1  0     0  0
 32 26  1  0     0  0
 33 29  1  0     0  0
  9  8  2  0     0  0
 32 33  1  0     0  0
  7 10  1  0     0  0
 12 14  1  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDS00247>
7.22184874961636

$$$$

  SciTegic01161211222D

 45 50  0  0  0  0            999 V2000
   -1.3154   -4.9775    0.0000 N   0  0
   -1.3111   -5.8071    0.0000 C   0  0
   -0.5945   -6.2159    0.0000 C   0  0
    0.1224   -5.7997    0.0000 C   0  0
    0.1181   -4.9701    0.0000 N   0  0
   -0.6031   -4.5567    0.0000 C   0  0
    0.8385   -6.2091    0.0000 N   0  0
    2.1747   -6.2410    0.0000 N   0  0
    1.5183   -5.7411    0.0000 C   0  0
    1.9020   -7.0196    0.0000 C   0  0
    1.0798   -6.9995    0.0000 C   0  0
    0.6531   -7.7005    0.0000 C   0  0
    1.0474   -8.4220    0.0000 C   0  0
    1.8729   -8.4382    0.0000 C   0  0
    2.2959   -7.7366    0.0000 C   0  0
    1.5381   -4.9164    0.0000 N   0  0
    2.2624   -4.5212    0.0000 C   0  0
    2.9643   -4.9530    0.0000 C   0  0
    3.6880   -4.5584    0.0000 C   0  0
    3.7082   -3.7328    0.0000 C   0  0
    2.9988   -3.3033    0.0000 C   0  0
    2.2781   -3.7003    0.0000 C   0  0
    1.5718   -3.2738    0.0000 C   0  0
    4.3921   -4.9883    0.0000 N   0  0
    5.1164   -4.5935    0.0000 C   0  0
    5.8204   -5.0244    0.0000 C   0  0
    5.1367   -3.7687    0.0000 O   0  0
    5.7969   -5.8496    0.0000 C   0  0
    6.5000   -6.2803    0.0000 C   0  0
    7.2261   -5.8861    0.0000 C   0  0
    7.2448   -5.0566    0.0000 C   0  0
    6.5409   -4.6296    0.0000 C   0  0
    6.4784   -7.1051    0.0000 C   0  0
    5.7534   -7.4988    0.0000 F   0  0
    7.1819   -7.5361    0.0000 F   0  0
    6.4716   -7.9291    0.0000 F   0  0
   -2.0234   -6.2232    0.0000 N   0  0
   -2.7394   -5.8098    0.0000 C   0  0
   -3.4540   -6.2223    0.0000 C   0  0
   -4.1683   -5.8096    0.0000 C   0  0
   -4.1670   -4.9885    0.0000 N   0  0
   -4.8815   -4.5759    0.0000 C   0  0
   -5.5959   -4.9883    0.0000 C   0  0
   -5.5960   -5.8133    0.0000 C   0  0
   -4.8816   -6.2259    0.0000 C   0  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
 26 28  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  4  7  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 26  1  0
 15 10  1  0
 29 33  1  0
  7 11  1  0
 33 34  1  0
  9 16  1  0
 33 35  1  0
  1  2  1  0
 33 36  1  0
 16 17  1  0
  2 37  1  0
 37 38  1  0
  1  6  2  0
 17 18  2  0
 38 39  1  0
 10  8  1  0
 39 40  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
 40 45  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
M  END

><pIC50 value against TTDS00008>
6.26042765554991

><pIC50 value against TTDS00247>
6.28066871301627

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   13.8500   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7875   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2750   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0417   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4542   -3.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8625   -3.9917    0.0000 S   0  0  3  0  0  0           0  0  0
   14.1792   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0042   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7875   -5.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0000   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1750   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0042   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2875   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5750   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1792    0.4208    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5500   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1792   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1000   -4.8167    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.5750   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4167    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1875    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0042    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7667    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0125    1.8458    0.0000 C   0  0  3  0  0  0           0  0  0
   13.7667   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6042   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9500   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7667   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4292    2.5583    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1792   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3875   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5625   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 13  1  0     0  0
 15 30  1  0     0  0
 16  6  2  0     0  0
 17  6  2  0     0  0
 18  3  2  0     0  0
 19 12  2  0     0  0
 20 14  2  0     0  0
 21 23  1  0     0  0
 22 24  1  0     0  0
 23 15  1  0     0  0
 24 15  1  0     0  0
 25  6  1  0     0  0
 26 22  1  0     0  0
 27  7  1  0     0  0
 28 10  1  0     0  0
 29 11  1  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 25  1  0     0  0
 34 28  1  0     0  0
 35 29  1  0     0  0
 11 10  2  0     0  0
 34 35  1  0     0  0
  9 12  1  0     0  0
 19 20  1  0     0  0
 26 21  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.30102999566398

><pIC50 value against TTDS00247>
7.15490195998574

$$$$

  SciTegic03151118422D

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

><pIC50 value against TTDS00008>
8.48148606012211

><pIC50 value against TTDS00247>
8.30102999566398

$$$$

  SciTegic01161211233D

 41 46  0  0  0  0            999 V2000
   -0.2140    0.0826    0.0000 C   0  0
   -0.2127    0.9107    0.0000 N   0  0
   -0.9262    1.3240    0.0000 C   0  0
   -1.6461    0.9103    0.0000 N   0  0
   -1.6430    0.0785    0.0000 C   0  0
   -0.9242   -0.3306    0.0000 C   0  0
   -0.9249    2.1496    0.0000 C   0  0
    0.5013   -0.3297    0.0000 N   0  0
   -2.3559   -0.3378    0.0000 N   0  0
   -3.0700    0.0753    0.0000 C   0  0
   -3.7808   -0.3375    0.0000 C   0  0
   -3.7810   -1.1635    0.0000 N   0  0
   -3.0641   -1.5749    0.0000 C   0  0
   -2.3471   -1.1604    0.0000 C   0  0
   -4.4955   -1.5771    0.0000 C   0  0
   -5.2110   -1.1651    0.0000 C   0  0
   -5.9255   -1.5788    0.0000 O   0  0
    1.2139    0.9082    0.0000 N   0  0
    1.2127    0.0800    0.0000 C   0  0
    1.9261   -0.3332    0.0000 C   0  0
    2.6460    0.0805    0.0000 C   0  0
    2.6428    0.9122    0.0000 N   0  0
    1.9241    1.3213    0.0000 C   0  0
    3.3623   -0.3276    0.0000 N   0  0
    4.6982   -0.3580    0.0000 N   0  0
    4.0416    0.1423    0.0000 C   0  0
    4.4252   -1.1373    0.0000 C   0  0
    3.6009   -1.1166    0.0000 C   0  0
    3.1727   -1.8189    0.0000 C   0  0
    3.5675   -2.5425    0.0000 C   0  0
    4.3950   -2.5593    0.0000 C   0  0
    4.8196   -1.8562    0.0000 C   0  0
    4.0605    0.9677    0.0000 N   0  0
    4.7847    1.3640    0.0000 C   0  0
    5.4870    0.9327    0.0000 C   0  0
    6.2108    1.3284    0.0000 C   0  0
    6.2302    2.1546    0.0000 C   0  0
    5.5198    2.5836    0.0000 C   0  0
    4.7989    2.1856    0.0000 C   0  0
    4.0915    2.6114    0.0000 C   0  0
    5.4661    0.1073    0.0000 Cl  0  0
  4  5  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 23 18  1  0
 24 28  1  0
  6  1  1  0
  1  2  2  0
  9 14  1  0
 27 25  1  0
 25 26  2  0
 26 24  1  0
 21 24  1  0
 10 11  1  0
 11 12  1  0
 27 28  2  0
 12 13  1  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  3  7  1  0
 30 31  1  0
 12 15  1  0
 31 32  2  0
 32 27  1  0
  3  4  2  0
 26 33  1  0
 15 16  1  0
 33 34  1  0
  1  8  1  0
 34 35  2  0
 16 17  1  0
 35 36  1  0
 36 37  2  0
  5  9  1  0
 37 38  1  0
 18 19  2  0
 38 39  2  0
 39 34  1  0
  9 10  1  0
 39 40  1  0
 19 20  1  0
 35 41  1  0
 19  8  1  0
M  END

><pIC50 value against TTDS00008>
6.44855000202713

><pIC50 value against TTDS00247>
8.30102999566398

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
    2.3234  -12.8365    0.0000 N   0  0
    2.3222  -13.6637    0.0000 C   0  0
    3.0370  -14.0766    0.0000 N   0  0
    3.0352  -12.4237    0.0000 C   0  0
    3.7505  -12.8328    0.0000 C   0  0
    3.7508  -13.6638    0.0000 C   0  0
    4.5431  -13.9182    0.0000 N   0  0
    5.0295  -13.2480    0.0000 N   0  0
    4.5407  -12.5758    0.0000 C   0  0
    4.9508  -11.8628    0.0000 C   0  0
    5.7769  -11.8625    0.0000 C   0  0
    4.9448  -10.4378    0.0000 C   0  0
    4.5375  -11.1527    0.0000 C   0  0
    3.0328  -11.5988    0.0000 N   0  0
    5.7728  -10.4331    0.0000 C   0  0
    6.1845  -11.1491    0.0000 C   0  0
    7.0087  -11.1495    0.0000 C   0  0
    7.4220  -10.4347    0.0000 C   0  0
    7.0052   -9.7178    0.0000 C   0  0
    6.1824   -9.7209    0.0000 N   0  0
    4.9645  -14.6274    0.0000 C   0  0
    4.5610  -15.3469    0.0000 C   0  0
    7.4207  -11.8642    0.0000 N   0  0
    5.7894  -14.6171    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  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
 17 23  1  0
 11 16  1  0
 21 24  1  0
M  END

><pIC50 value against TTDS00008>
5.15490195998574

><pIC50 value against TTDS00247>
5.56863623584101

$$$$

  SciTegic01161211233D

 28 32  0  0  0  0            999 V2000
   23.3325   -5.5401    0.0000 C   0  0
   23.3313   -6.3692    0.0000 C   0  0
   24.0475   -6.7829    0.0000 C   0  0
   24.7654   -6.3687    0.0000 C   0  0
   24.7625   -5.5365    0.0000 C   0  0
   24.0457   -5.1266    0.0000 C   0  0
   25.4768   -5.1205    0.0000 C   0  0
   26.2371   -5.4531    0.0000 N   0  0
   25.5640   -4.2974    0.0000 S   0  0
   26.3719   -4.1224    0.0000 C   0  0
   26.7854   -4.8355    0.0000 C   0  0
   27.6053   -4.8338    0.0000 C   0  0
   28.0177   -4.1208    0.0000 C   0  0
   27.6041   -3.4077    0.0000 C   0  0
   26.7780   -3.4077    0.0000 C   0  0
   22.6151   -6.7819    0.0000 N   0  0
   21.8995   -6.3681    0.0000 C   0  0
   21.9005   -5.5415    0.0000 N   0  0
   21.1858   -5.1277    0.0000 C   0  0
   20.4687   -5.5405    0.0000 N   0  0
   21.1889   -6.7791    0.0000 C   0  0
   20.4712   -6.3723    0.0000 C   0  0
   19.7622   -6.7903    0.0000 C   0  0
   19.7697   -7.6150    0.0000 C   0  0
   20.4921   -8.0198    0.0000 C   0  0
   21.1981   -7.5995    0.0000 C   0  0
   19.0584   -8.0362    0.0000 Cl  0  0
   22.6165   -5.1270    0.0000 F   0  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
  9  7  1  0
 10 11  2  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
  1  2  2  0
 24 27  1  0
  5  7  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00008>
6.09691001300806

><pIC50 value against TTDS00247>
6.15490195998574

$$$$

  SciTegic01161211212D

 46 51  0  0  0  0            999 V2000
   -0.8067  -11.4315    0.0000 N   0  0
   -0.8024  -12.2612    0.0000 C   0  0
   -0.0858  -12.6700    0.0000 C   0  0
    0.6312  -12.2537    0.0000 C   0  0
    0.6269  -11.4242    0.0000 N   0  0
   -0.0944  -11.0108    0.0000 C   0  0
    1.3474  -12.6631    0.0000 N   0  0
    2.6836  -12.6951    0.0000 N   0  0
    2.0272  -12.1952    0.0000 C   0  0
    2.4109  -13.4738    0.0000 C   0  0
    1.5886  -13.4537    0.0000 C   0  0
    1.1619  -14.1546    0.0000 C   0  0
    1.5563  -14.8762    0.0000 C   0  0
    2.3817  -14.8925    0.0000 C   0  0
    2.8048  -14.1907    0.0000 C   0  0
    2.0470  -11.3704    0.0000 N   0  0
    2.7713  -10.9751    0.0000 C   0  0
    3.4732  -11.4070    0.0000 C   0  0
    4.1970  -11.0124    0.0000 C   0  0
    4.2172  -10.1867    0.0000 C   0  0
    3.5078   -9.7572    0.0000 C   0  0
    2.7870  -10.1543    0.0000 C   0  0
    2.0807   -9.7278    0.0000 C   0  0
    4.9011  -11.4423    0.0000 N   0  0
    5.6255  -11.0474    0.0000 C   0  0
    6.3295  -11.4784    0.0000 C   0  0
    5.6457  -10.2227    0.0000 O   0  0
    6.3060  -12.3037    0.0000 C   0  0
    7.0092  -12.7345    0.0000 C   0  0
    7.7353  -12.3402    0.0000 C   0  0
    7.7540  -11.5106    0.0000 C   0  0
    7.0501  -11.0836    0.0000 C   0  0
    6.9876  -13.5592    0.0000 C   0  0
    6.2626  -13.9529    0.0000 F   0  0
    7.6911  -13.9903    0.0000 F   0  0
    6.9808  -14.3833    0.0000 F   0  0
   -1.5148  -12.6774    0.0000 N   0  0
   -2.2308  -12.2638    0.0000 C   0  0
   -2.9454  -12.6763    0.0000 C   0  0
   -3.6598  -12.2637    0.0000 N   0  0
   -3.6599  -11.4402    0.0000 C   0  0
   -4.3702  -11.0277    0.0000 C   0  0
   -5.0872  -11.4366    0.0000 N   0  0
   -5.0893  -12.2626    0.0000 C   0  0
   -4.3744  -12.6797    0.0000 C   0  0
   -5.8002  -11.0213    0.0000 C   0  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
 26 28  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  4  7  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 26  1  0
 15 10  1  0
 29 33  1  0
  7 11  1  0
 33 34  1  0
  9 16  1  0
 33 35  1  0
  1  2  1  0
 33 36  1  0
 16 17  1  0
  2 37  1  0
 37 38  1  0
  1  6  2  0
 17 18  2  0
 38 39  1  0
 10  8  1  0
 39 40  1  0
 40 41  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
 40 45  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  2  3  2  0
 43 46  1  0
M  END

><pIC50 value against TTDS00008>
6.21824462534753

><pIC50 value against TTDS00247>
6.51570016065321

$$$$

          11280715552D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -0.0635    0.1514    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0646   -0.6778    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6520   -1.0936    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6504    0.5633    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3636    0.1549    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3642   -0.6737    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0813   -1.0876    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7985   -0.6702    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7939    0.1615    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0761    0.5677    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0719    1.3947    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7866    1.8138    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5026    1.4020    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    1.8203    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2130    2.6483    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7779    2.6324    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4846    3.0581    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7781   -1.0882    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4903   -0.6753    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2039   -1.0856    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9126   -0.6704    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6241   -1.0772    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6297   -1.9007    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9177   -2.3158    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2001   -1.9073    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3449   -2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7760    0.5636    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7753    1.3868    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0591    3.0335    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9319    1.4126    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9363    0.5895    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 17  2  0     0  0
 16 12  2  0     0  0
 16 17  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
  5  4  2  0     0  0
  2 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 10 11  1  0     0  0
  2  3  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
  5  6  1  0     0  0
  1 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 16 29  1  0     0  0
 13 14  2  0     0  0
 14 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.17392519729917

><pIC50 value against TTDS00247>
8

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   -6.1069  -11.7666    0.0000 N   0  0
   -6.1057  -12.5940    0.0000 C   0  0
   -5.3878  -13.0069    0.0000 N   0  0
   -5.3896  -11.3539    0.0000 C   0  0
   -4.6742  -11.7630    0.0000 C   0  0
   -4.6739  -12.5940    0.0000 C   0  0
   -3.8827  -12.8489    0.0000 N   0  0
   -3.3951  -12.1781    0.0000 N   0  0
   -3.8839  -11.5060    0.0000 C   0  0
   -3.4738  -10.7928    0.0000 C   0  0
   -2.6476  -10.7926    0.0000 C   0  0
   -2.2366  -10.0781    0.0000 C   0  0
   -2.6506   -9.3635    0.0000 C   0  0
   -3.4798   -9.3678    0.0000 C   0  0
   -3.8871  -10.0828    0.0000 C   0  0
   -5.3920  -10.5289    0.0000 N   0  0
   -3.4713  -13.5640    0.0000 C   0  0
   -3.8849  -14.2779    0.0000 C   0  0
   -2.6463  -13.5653    0.0000 C   0  0
   -1.4126  -10.0748    0.0000 C   0  0
   -0.5876  -10.0736    0.0000 N   0  0
   -2.2404   -8.6477    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
  4  1  1  0
 20 21  3  0
 12 20  1  0
  5  6  1  0
 13 22  1  0
M  END

><pIC50 value against TTDS00008>
5.36653154442041

><pIC50 value against TTDS00247>
5.82390874094432

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    4.2042   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2042   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -5.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2500   -5.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4917   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7625   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -6.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9500   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -7.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6625    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625    1.4000    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  1  2  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9 12  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14 18  1  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17  8  1  0     0  0
 18 20  1  0     0  0
 19 11  1  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 22 13  1  0     0  0
 23 14  1  0     0  0
 24 19  1  0     0  0
 25 23  1  0     0  0
 26 23  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 27  2  0     0  0
  4  5  2  0     0  0
  9  8  1  0     0  0
 19 22  1  0     0  0
 18 21  2  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.07058107428571

><pIC50 value against TTDS00247>
7.05551732784983

$$$$

  SciTegic02271217242D

 31 33  0  0  0  0            999 V2000
   -3.4417    1.5042    0.0000 C   0  0
   -3.4417    0.6792    0.0000 C   0  0  1  0  0  0
   -2.7296    0.2708    0.0000 C   0  0  2  0  0  0
   -2.7296    1.9208    0.0000 C   0  0
   -2.0176    1.5042    0.0000 C   0  0  1  0  0  0
   -2.0177    0.6781    0.0000 C   0  0  1  0  0  0
   -1.2321    0.4228    0.0000 C   0  0
   -0.7465    1.0911    0.0000 C   0  0
   -1.2320    1.7593    0.0000 C   0  0  2  0  0  0
   -4.1555    0.2656    0.0000 O   0  0
   -2.0250    2.3292    0.0000 C   0  0
   -2.7301   -0.5542    0.0000 C   0  0
   -3.4448   -0.9663    0.0000 C   0  0
   -3.4452   -1.7913    0.0000 C   0  0
   -4.1593   -2.1991    0.0000 C   0  0
   -4.1600   -3.0233    0.0000 C   0  0
   -3.4453   -3.4371    0.0000 C   0  0
   -2.7282   -3.0205    0.0000 C   0  0
   -2.7309   -2.1976    0.0000 C   0  0
   -2.0185   -1.7817    0.0000 C   0  0
   -4.8749   -3.4351    0.0000 O   0  0
   -0.4083    1.7625    0.0000 H   0  0
   -1.2375    2.5875    0.0000 C   0  0  1  0  0  0
   -0.5258    3.0047    0.0000 C   0  0
   -1.9547    2.9953    0.0000 C   0  0
    0.1914    2.5970    0.0000 C   0  0
    0.9031    3.0142    0.0000 C   0  0
    1.6203    2.6064    0.0000 C   0  0
    2.3320    3.0237    0.0000 C   0  0
    1.6258    1.7814    0.0000 C   0  0
   -2.0250   -0.1458    0.0000 H   0  0
 14 15  2  0
  3  6  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  9  5  1  0
 19 20  1  0
  5  4  1  0
 16 21  1  0
  2 10  1  1
  9 22  1  6
  5  6  1  0
  9 23  1  0
  5 11  1  1
 23 24  1  0
 23 25  1  6
  3 12  1  6
 24 26  2  0
  1  2  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
  1  4  1  0
 28 29  1  0
 13 14  1  0
 28 30  1  0
  2  3  1  0
  6 31  1  6
M  END

><pIC50 value against TTDS00008>
5.30539480106643

><pIC50 value against TTDS00247>
5.61978875828839

$$$$

          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 TTDS00008>
5.67778070526608

><pIC50 value against TTDS00247>
6.82390874094432

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   13.6069  -24.7333    0.0000 N   0  0
   13.6057  -25.5607    0.0000 C   0  0
   14.3206  -25.9735    0.0000 N   0  0
   14.3188  -24.3205    0.0000 C   0  0
   15.0341  -24.7297    0.0000 C   0  0
   15.0344  -25.5607    0.0000 C   0  0
   15.8249  -25.8173    0.0000 N   0  0
   16.3132  -25.1448    0.0000 N   0  0
   15.8244  -24.4727    0.0000 C   0  0
   16.2346  -23.7595    0.0000 C   0  0
   17.0607  -23.7592    0.0000 C   0  0
   17.4717  -23.0448    0.0000 C   0  0
   17.0578  -22.3302    0.0000 C   0  0
   16.2285  -22.3344    0.0000 C   0  0
   15.8212  -23.0494    0.0000 C   0  0
   14.3163  -23.4955    0.0000 N   0  0
   17.4679  -21.6143    0.0000 F   0  0
   18.2967  -23.0436    0.0000 O   0  0
   16.0795  -26.6060    0.0000 C   0  0  2  0  0  0
   15.5948  -27.2736    0.0000 C   0  0
   16.0799  -27.9409    0.0000 C   0  0
   16.8645  -27.6857    0.0000 N   0  0
   16.8641  -26.8607    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 TTDS00008>
5.75696195131371

><pIC50 value against TTDS00247>
7.33724216831843

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.4042    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875    0.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4042    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -1.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2625   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917    1.9583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6875   -2.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1167    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -4.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4042   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    2.6208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1250    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -5.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.6625    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8417   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8417   -0.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  7  2  0     0  0
 11 10  1  0     0  0
 12  5  1  0     0  0
 13  5  1  0     0  0
 14 17  1  0     0  0
 15  1  1  0     0  0
 16 26  1  0     0  0
 17  8  2  0     0  0
 18 12  1  0     0  0
 19 13  1  0     0  0
 20 21  1  0     0  0
 21 15  2  0     0  0
 22 30  1  0     0  0
 23 15  1  0     0  0
 24 11  1  0     0  0
 25 10  1  0     0  0
 26 27  1  0     0  0
 27 32  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 24  1  0     0  0
 33 25  1  0     0  0
 20 12  2  0     0  0
 19 18  1  0     0  0
 14  6  2  0     0  0
  9 11  2  0     0  0
 22 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.08830984124614

><pIC50 value against TTDS00247>
7.55284196865778

$$$$

  SciTegic12131016252D

 19 21  0  0  0  0            999 V2000
   13.8319  -19.2708    0.0000 N   0  0
   13.8307  -20.0982    0.0000 C   0  0
   14.5456  -20.5110    0.0000 N   0  0
   14.5438  -18.8580    0.0000 C   0  0
   15.2591  -19.2672    0.0000 C   0  0
   15.2594  -20.0982    0.0000 C   0  0
   16.0499  -20.3548    0.0000 N   0  0
   16.5382  -19.6823    0.0000 N   0  0
   16.0494  -19.0102    0.0000 C   0  0
   16.4596  -18.2970    0.0000 C   0  0
   17.2857  -18.2967    0.0000 C   0  0
   17.6967  -17.5823    0.0000 C   0  0
   17.2828  -16.8677    0.0000 C   0  0
   16.4535  -16.8719    0.0000 C   0  0
   16.0462  -17.5869    0.0000 C   0  0
   14.5413  -18.0330    0.0000 N   0  0
   17.6929  -16.1518    0.0000 C   0  0
   18.5217  -17.5811    0.0000 O   0  0
   16.3050  -21.1394    0.0000 C   0  0
  9  5  1  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
 12 18  1  0
  8  9  2  0
  7 19  1  0
M  END

><pIC50 value against TTDS00008>
6.82102305270683

><pIC50 value against TTDS00247>
7.01772876696043

$$$$

          11280715542D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
    2.4652   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4641   -2.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1789   -2.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8953   -2.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8925   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771   -1.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6105   -2.9549    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3243   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7494   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0284   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3180   -1.7184    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4643   -2.9519    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4652   -3.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1783   -2.5386    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8932   -2.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1774   -1.7136    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6072   -2.5371    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3190   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0326   -2.5363    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0321   -1.7105    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3122   -1.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6016   -1.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7491   -4.1850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7497   -5.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1774   -4.1812    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8847   -1.3056    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3183   -3.7557    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0377   -2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1815   -5.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4670   -5.4195    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8894   -3.7644    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6064   -4.1725    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4700   -6.2445    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7570   -6.6595    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7507   -1.3043    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0363   -1.7170    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3217   -1.3046    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3215   -0.4796    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3930   -0.0673    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3932    0.7577    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1074   -0.4800    0.0000 C   0  0  0  0  0  0           0  0  0
 19 20  1  0     0  0
  4  5  2  0     0  0
 20 21  2  0     0  0
  9 10  2  0     0  0
 21 22  1  0     0  0
  2  3  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 10 11  1  0     0  0
 14 24  2  0     0  0
  5  6  1  0     0  0
 24 25  1  0     0  0
 25 31  2  0     0  0
 11 12  2  0     0  0
 30 26  2  0     0  0
 26 14  1  0     0  0
 19 28  1  0     0  0
 12  8  1  0     0  0
 23 27  1  0     0  0
  6  1  2  0     0  0
  9 13  1  0     0  0
  1  2  1  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
  4  7  1  0     0  0
 26 32  1  0     0  0
 13 15  1  0     0  0
 32 33  1  0     0  0
  3  4  1  0     0  0
 31 34  1  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  7  8  1  0     0  0
  1 36  1  0     0  0
 15 17  2  0     0  0
 36 37  1  0     0  0
  8 29  2  0     0  0
 37 38  1  0     0  0
 16 18  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 18 19  2  0     0  0
 40 41  1  0     0  0
 29  9  1  0     0  0
 40 42  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.63827216398241

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

          11280715542D 1   1.00000     0.00000     0

 47 51  0     0  0            999 V2000
    2.4652   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4641   -2.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1789   -2.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8953   -2.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8925   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771   -1.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6105   -2.9549    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3243   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7494   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0284   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3180   -1.7184    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4643   -2.9519    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4652   -3.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1783   -2.5386    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8932   -2.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1774   -1.7136    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6072   -2.5371    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3190   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0326   -2.5363    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0321   -1.7105    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3122   -1.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6016   -1.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7491   -4.1850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7497   -5.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1774   -4.1812    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8847   -1.3056    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3183   -3.7557    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0377   -2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1815   -5.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4670   -5.4195    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8894   -3.7644    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6064   -4.1725    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4700   -6.2445    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7570   -6.6595    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7507   -1.3043    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0363   -1.7170    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3217   -1.3046    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3215   -0.4796    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3930   -0.0673    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3928    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1032    1.1747    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8200    0.7656    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8218   -0.0604    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1068   -0.4772    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5330    1.1806    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1746   -0.4789    0.0000 F   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 10 11  1  0     0  0
 14 24  2  0     0  0
  5  6  1  0     0  0
 24 25  1  0     0  0
 25 31  2  0     0  0
 11 12  2  0     0  0
 30 26  2  0     0  0
 26 14  1  0     0  0
 19 28  1  0     0  0
 12  8  1  0     0  0
 23 27  1  0     0  0
  6  1  2  0     0  0
  9 13  1  0     0  0
  1  2  1  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
  4  7  1  0     0  0
 26 32  1  0     0  0
 13 15  1  0     0  0
 32 33  1  0     0  0
  3  4  1  0     0  0
 31 34  1  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  7  8  1  0     0  0
  1 36  1  0     0  0
 15 17  2  0     0  0
 36 37  1  0     0  0
  8 29  2  0     0  0
 37 38  1  0     0  0
 16 18  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 18 19  2  0     0  0
 29  9  1  0     0  0
 19 20  1  0     0  0
  4  5  2  0     0  0
 20 21  2  0     0  0
 40 45  1  0     0  0
 41 42  1  0     0  0
 42 43  1  0     0  0
 43 44  1  0     0  0
 44 45  1  0     0  0
  9 10  2  0     0  0
 43 46  1  0     0  0
 21 22  1  0     0  0
  6 47  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.22914798835786

><pIC50 value against TTDS00247>
8.30102999566398

$$$$

  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 TTDS00008>
5.66554624884907

><pIC50 value against TTDS00247>
7.39794000867204

$$$$

  SciTegic01161211262D

 43 48  0  0  0  0            999 V2000
    7.7736   -5.3582    0.0000 N   0  0
    7.7779   -6.1877    0.0000 C   0  0
    8.4945   -6.5966    0.0000 C   0  0
    9.2115   -6.1803    0.0000 C   0  0
    9.2072   -5.3507    0.0000 N   0  0
    8.4859   -4.9373    0.0000 C   0  0
    9.9276   -6.5897    0.0000 N   0  0
   11.2638   -6.6216    0.0000 N   0  0
   10.6074   -6.1218    0.0000 C   0  0
   10.9911   -7.4004    0.0000 C   0  0
   10.1689   -7.3803    0.0000 C   0  0
    9.7421   -8.0812    0.0000 C   0  0
   10.1365   -8.8027    0.0000 C   0  0
   10.9620   -8.8189    0.0000 C   0  0
   11.3851   -8.1173    0.0000 C   0  0
   10.6272   -5.2970    0.0000 N   0  0
   11.3515   -4.9018    0.0000 C   0  0
   12.0534   -5.3336    0.0000 C   0  0
   12.7771   -4.9391    0.0000 C   0  0
   12.7974   -4.1134    0.0000 C   0  0
   12.0880   -3.6839    0.0000 C   0  0
   11.3672   -4.0808    0.0000 C   0  0
   10.6609   -3.6544    0.0000 C   0  0
    7.0655   -6.6040    0.0000 N   0  0
   13.4813   -5.3689    0.0000 C   0  0
   13.4610   -6.1938    0.0000 O   0  0
   14.2057   -4.9740    0.0000 N   0  0
   14.9099   -5.4039    0.0000 C   0  0
   14.8870   -6.2297    0.0000 C   0  0
   15.5904   -6.6595    0.0000 C   0  0
   15.6294   -5.0095    0.0000 C   0  0
   16.3335   -5.4355    0.0000 C   0  0
   16.3145   -6.2637    0.0000 C   0  0
   15.5705   -7.4843    0.0000 C   0  0
   14.8462   -7.8795    0.0000 F   0  0
   16.2748   -7.9139    0.0000 F   0  0
   15.5655   -8.3053    0.0000 F   0  0
   17.0564   -5.0388    0.0000 N   0  0
   17.7301   -5.5124    0.0000 C   0  0
   18.3907   -5.0181    0.0000 C   0  0
   18.1248   -4.2371    0.0000 N   0  0
   17.2998   -4.2488    0.0000 C   0  0
   19.1788   -5.2620    0.0000 C   0  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
  2 24  1  0
  4  5  2  0
 19 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
 30 33  2  0
  4  7  1  0
 32 31  2  0
 31 28  1  0
 14 15  2  0
 15 10  1  0
 32 33  1  0
  7 11  1  0
 30 34  1  0
  9 16  1  0
 34 35  1  0
  1  2  1  0
 34 36  1  0
 16 17  1  0
 34 37  1  0
  1  6  2  0
 32 38  1  0
 38 39  1  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 38  1  0
 19 20  2  0
 40 43  1  0
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDS00247>
6.97061622231479

$$$$

  SciTegic01161211252D

 30 34  0  0  0  0            999 V2000
   -2.1626    0.3231    0.0000 C   0  0
   -2.7176    0.9357    0.0000 C   0  0
   -3.5235    0.7633    0.0000 C   0  0
   -3.7784   -0.0219    0.0000 C   0  0
   -3.2233   -0.6345    0.0000 C   0  0
   -2.4174   -0.4620    0.0000 C   0  0
   -3.4823   -1.4197    0.0000 N   0  0
   -4.2882   -1.5921    0.0000 C   0  0
   -4.5389   -2.3773    0.0000 C   0  0
   -3.1820   -2.8133    0.0000 C   0  0
   -2.9271   -2.0282    0.0000 C   0  0
   -1.3600    0.4952    0.0000 C   0  0
    2.1155   -0.8755    0.0000 C   0  0
    1.3997   -1.2909    0.0000 C   0  0
    1.4007   -2.1159    0.0000 C   0  0
    2.1175   -2.5254    0.0000 C   0  0
    2.8293   -2.1141    0.0000 C   0  0
    2.8283   -1.2892    0.0000 C   0  0
    0.6827   -0.8772    0.0000 C   0  0
    0.6817   -0.0522    0.0000 C   0  0
   -0.7417   -0.8789    0.0000 N   0  0
   -0.0249   -1.2926    0.0000 C   0  0
   -0.7427   -0.0539    0.0000 C   0  0
   -0.0267    0.3573    0.0000 N   0  0
   -0.2034    1.1632    0.0000 N   0  0
   -1.0259    1.2507    0.0000 C   0  0
   -4.2424   -3.7758    0.0000 C   0  0
   -3.9876   -2.9911    0.0000 N   0  0
    1.3915    0.3538    0.0000 N   0  0
    3.5432   -2.5276    0.0000 O   0  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
 10 11  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 14 19  1  0
 19 20  2  0
 20 24  1  0
 23 21  1  0
 21 22  2  0
 22 19  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 12  1  0
 12 23  2  0
  1 12  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
 20 29  1  0
  9 28  1  0
 28 10  1  0
 28 27  1  0
 17 30  1  0
M  END

><pIC50 value against TTDS00008>
6.32790214206428

><pIC50 value against TTDS00247>
6.35457773065091

$$$$

          11280715232D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
   -1.3499  -22.0551    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3511  -22.8816    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6371  -23.2941    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6389  -21.6429    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0757  -22.0515    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0760  -22.8816    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8656  -23.1380    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8652  -21.7948    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3546  -22.4700    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1481  -22.2132    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1490  -21.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3561  -21.1207    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8143  -22.6982    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7272  -23.5177    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9731  -23.8484    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8858  -24.6671    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5524  -25.1531    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3084  -24.8145    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3920  -23.9968    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0632  -23.2893    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0639  -24.1134    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0654  -21.6391    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7790  -22.0513    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9763  -25.2973    0.0000 F   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
  2  3  1  0     0  0
 10 13  1  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  7  9  1  0     0  0
 15 16  1  0     0  0
  8  5  1  0     0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  1  2  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  2 20  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  1 22  1  0     0  0
  9 10  2  0     0  0
 18 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.50863830616573

><pIC50 value against TTDS00247>
6.73282827159699

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDS00008>
7.35654732351381

><pIC50 value against TTDS00247>
6.08618614761628

$$$$

          11280715392D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    5.9375   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500    0.8708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9292   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -0.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3667    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7542    2.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3667   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875    3.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -4.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042    0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -0.3542    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  1  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  7  2  0     0  0
 10  5  2  0     0  0
 11 10  1  0     0  0
 12  4  2  0     0  0
 13  9  1  0     0  0
 14 22  1  0     0  0
 15 12  1  0     0  0
 16 13  1  0     0  0
 17  9  1  0     0  0
 18 17  1  0     0  0
 19 29  1  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 24  1  0     0  0
 23  7  1  0     0  0
 24 31  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 23  2  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 20  1  0     0  0
 32 21  1  0     0  0
  8 11  2  0     0  0
  6 15  2  0     0  0
 28 17  2  0     0  0
 16 18  2  0     0  0
 19 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.38721614328026

><pIC50 value against TTDS00247>
7.52287874528034

$$$$

  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 TTDS00008>
7.72124639904717

><pIC50 value against TTDS00247>
7.69897000433602

$$$$

  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 TTDS00008>
7.35654732351381

><pIC50 value against TTDS00247>
7.50863830616573

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.9375   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500    0.8708    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3667    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -0.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2250   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7542    2.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0792    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3667   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875    3.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -4.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0792    0.0458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8042   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042    0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  7  2  0     0  0
 11 10  1  0     0  0
 12  6  2  0     0  0
 13  5  1  0     0  0
 14  2  1  0     0  0
 15  5  1  0     0  0
 16 26  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 14  2  0     0  0
 22 30  1  0     0  0
 23 14  1  0     0  0
 24 11  1  0     0  0
 25 10  1  0     0  0
 26 27  1  0     0  0
 27 32  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 24  1  0     0  0
 33 25  1  0     0  0
  9 11  2  0     0  0
  8 17  2  0     0  0
 20 15  2  0     0  0
 18 19  2  0     0  0
 22 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.86012091359876

><pIC50 value against TTDS00247>
8

$$$$

  SciTegic01161211212D

 45 50  0  0  0  0            999 V2000
   -5.1286   -5.0554    0.0000 N   0  0
   -5.1243   -5.8849    0.0000 C   0  0
   -4.4077   -6.2937    0.0000 C   0  0
   -3.6908   -5.8775    0.0000 C   0  0
   -3.6951   -5.0479    0.0000 N   0  0
   -4.4163   -4.6345    0.0000 C   0  0
   -2.9747   -6.2868    0.0000 N   0  0
   -1.6386   -6.3188    0.0000 N   0  0
   -2.2950   -5.8190    0.0000 C   0  0
   -1.9113   -7.0975    0.0000 C   0  0
   -2.7335   -7.0773    0.0000 C   0  0
   -3.1602   -7.7782    0.0000 C   0  0
   -2.7659   -8.4997    0.0000 C   0  0
   -1.9404   -8.5159    0.0000 C   0  0
   -1.5174   -7.8143    0.0000 C   0  0
   -2.2751   -4.9942    0.0000 N   0  0
   -1.5510   -4.5990    0.0000 C   0  0
   -0.8491   -5.0308    0.0000 C   0  0
   -0.1254   -4.6363    0.0000 C   0  0
   -0.1052   -3.8106    0.0000 C   0  0
   -0.8144   -3.3812    0.0000 C   0  0
   -1.5352   -3.7781    0.0000 C   0  0
   -2.2414   -3.3517    0.0000 C   0  0
    0.5787   -5.0661    0.0000 N   0  0
    1.3031   -4.6713    0.0000 C   0  0
    2.0071   -5.1016    0.0000 C   0  0
    1.3233   -3.8465    0.0000 O   0  0
   -5.8367   -6.3011    0.0000 N   0  0
    1.9840   -5.9271    0.0000 C   0  0
    2.6872   -6.3573    0.0000 C   0  0
    3.4130   -5.9627    0.0000 C   0  0
    3.4310   -5.1335    0.0000 C   0  0
    2.7272   -4.7070    0.0000 C   0  0
    2.6662   -7.1821    0.0000 C   0  0
    1.9415   -7.5762    0.0000 F   0  0
    3.3699   -7.6126    0.0000 F   0  0
    2.6583   -8.0069    0.0000 F   0  0
    4.1542   -4.7365    0.0000 N   0  0
    4.8607   -5.1692    0.0000 C   0  0
    5.5816   -4.7756    0.0000 C   0  0
    5.6036   -3.9507    0.0000 N   0  0
    4.8984   -3.5207    0.0000 C   0  0
    4.1712   -3.9158    0.0000 C   0  0
    6.3283   -3.5563    0.0000 C   0  0
    7.0321   -3.9867    0.0000 C   0  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
  2 28  1  0
 26 29  2  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
 15 10  1  0
 32 33  2  0
 33 26  1  0
  7 11  1  0
 30 34  1  0
  9 16  1  0
 34 35  1  0
  1  2  1  0
 34 36  1  0
 16 17  1  0
 34 37  1  0
  1  6  2  0
 32 38  1  0
 38 39  1  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  9  7  1  0
 41 44  1  0
 20 21  1  0
 44 45  1  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDS00247>
7.24412514432751

$$$$

          11280714572D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
    5.7125   -5.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9250   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9250   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -5.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5000   -4.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -6.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3375  -10.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5000   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -7.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5125   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5625   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -9.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167  -10.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -3.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0000   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250  -10.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417    0.6500    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  3  2  0     0  0
  6  2  2  0     0  0
  7  4  2  0     0  0
 14  8  1  6     0  0
  9 13  2  0     0  0
 10  5  1  0     0  0
 11  1  1  1     0  0
 12 25  1  0     0  0
 13  6  1  0     0  0
 14 21  1  0     0  0
 15 27  1  0     0  0
 16  8  1  0     0  0
 17  8  1  0     0  0
 18 11  1  0     0  0
 19 11  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
 22 10  2  0     0  0
 23 10  1  0     0  0
 24 16  1  0     0  0
 25 17  1  0     0  0
 26  7  1  0     0  0
 27 30  1  0     0  0
 28 15  1  0     0  0
 29 22  1  0     0  0
 30 23  2  0     0  0
 31 12  1  0     0  0
 32 28  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
 35 32  2  0     0  0
 36 34  2  0     0  0
  5  4  1  0     0  0
 20 14  1  0     0  0
  9  7  1  0     0  0
 29 27  2  0     0  0
 24 12  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.41907502432438

><pIC50 value against TTDS00247>
7.18708664335714

$$$$

          11280715552D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   11.1909  -13.3437    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1898  -14.1731    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9065  -14.5890    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9049  -12.9318    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6182  -13.3403    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6188  -14.1690    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3361  -14.5829    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0534  -14.1655    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0487  -13.3337    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3309  -12.9273    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3267  -12.1001    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0415  -11.6810    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7577  -12.0929    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4719  -11.6745    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4681  -10.8464    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0328  -10.8623    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7396  -10.4364    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5530   -9.6326    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7308   -9.5617    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4095  -10.3217    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7608  -12.9162    0.0000 F   0  0  0  0  0  0           0  0  0
   11.9036  -12.1085    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1899  -11.6979    0.0000 C   0  0  3  0  0  0           0  0  0
   11.1923  -10.8747    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4814  -12.1128    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4761  -14.5835    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7639  -14.1706    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0501  -14.5810    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3378  -14.1681    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3412  -13.3451    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6330  -12.9323    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9169  -13.3393    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9135  -14.1635    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6262  -14.5808    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2062  -12.9237    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2107  -12.1004    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4909  -13.3313    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  8  9  2  0     0  0
  4  1  2  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
  9 10  1  0     0  0
 13 21  1  0     0  0
 10  5  2  0     0  0
  4 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
  2  3  2  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
  2 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  3  6  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 16 17  2  0     0  0
 32 35  1  0     0  0
  1  2  1  0     0  0
 35 36  2  0     0  0
  7  8  1  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.18708664335715

><pIC50 value against TTDS00247>
7.69897000433602

$$$$

  SciTegic01181116592D

 31 35  0  0  0  0            999 V2000
    9.4231  -15.3073    0.0000 C   0  0
   10.1388  -14.8945    0.0000 C   0  0
   10.1359  -14.0648    0.0000 C   0  0
    9.4213  -13.6561    0.0000 N   0  0
    8.7090  -14.8950    0.0000 N   0  0
    8.7103  -14.0668    0.0000 C   0  0
    7.9231  -13.8098    0.0000 C   0  0
    7.4353  -14.4790    0.0000 C   0  0
    7.9211  -15.1496    0.0000 N   0  0
   10.8496  -15.3046    0.0000 C   0  0
   10.8495  -16.1299    0.0000 C   0  0
   11.5631  -16.5407    0.0000 C   0  0
   12.2771  -16.1275    0.0000 C   0  0
   12.2731  -15.2991    0.0000 C   0  0
   11.5591  -14.8920    0.0000 C   0  0
   12.9921  -16.5375    0.0000 O   0  0
   13.7045  -16.1234    0.0000 C   0  0
   14.4195  -16.5333    0.0000 C   0  0
   15.1320  -16.1193    0.0000 N   0  0
   15.8468  -16.5341    0.0000 C   0  0
   16.5571  -16.1235    0.0000 C   0  0
   16.5590  -15.2990    0.0000 O   0  0
   15.8443  -14.8869    0.0000 C   0  0
   15.1276  -15.2991    0.0000 C   0  0
    7.5042  -13.0987    0.0000 C   0  0
    7.9091  -12.3796    0.0000 C   0  0
    7.4889  -11.6715    0.0000 C   0  0
    6.6640  -11.6813    0.0000 N   0  0
    6.2610  -12.4050    0.0000 C   0  0
    6.6834  -13.1101    0.0000 C   0  0
    7.8925  -10.9529    0.0000 N   0  0
 15 10  1  0
  2 10  1  0
  3  4  2  0
 13 16  1  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  6  1  0
  5  6  1  0
 10 11  2  0
  1  2  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 12  1  0
  5  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  2  3  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  7 25  1  0
 14 15  2  0
 27 31  1  0
M  END

><pIC50 value against TTDS00008>
7.23657200643706

><pIC50 value against TTDS00247>
7.67778070526608

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.0542   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167    2.0083    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1917    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0500   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4875   -5.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4792   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -2.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9250   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9125    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3 10  2  0     0  0
  4  3  1  0     0  0
  5  6  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15 14  1  0     0  0
 16  8  2  0     0  0
 17 24  1  0     0  0
 18 16  1  0     0  0
 19 30  1  0     0  0
 20 15  1  0     0  0
 21 14  1  0     0  0
 22 29  1  0     0  0
 23  5  1  0     0  0
 24 26  1  0     0  0
 25 10  1  0     0  0
 26 32  1  0     0  0
 27 17  1  0     0  0
 28 17  1  0     0  0
 29 25  2  0     0  0
 30 28  1  0     0  0
 31 27  1  0     0  0
 32 20  1  0     0  0
 33 21  1  0     0  0
 13 15  2  0     0  0
 12 18  2  0     0  0
 22  6  2  0     0  0
 11  5  1  0     0  0
 19 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.3767507096021

><pIC50 value against TTDS00247>
7.39794000867204

$$$$

          11280715492D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   12.9425  -15.8611    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9412  -16.6886    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6549  -17.1037    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6529  -15.4506    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3670  -15.8570    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3679  -16.6840    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0819  -17.0972    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7957  -16.6799    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7905  -15.8541    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0758  -15.4451    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0710  -14.6201    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7863  -14.2057    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4968  -14.6156    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2071  -14.2020    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2027  -13.3760    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4818  -12.9656    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7747  -13.3864    0.0000 N   0  0  0  0  0  0           0  0  0
   16.4738  -12.1407    0.0000 O   0  0  0  0  0  0           0  0  0
   17.1874  -11.7236    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4985  -15.4405    0.0000 Cl  0  0  0  0  0  0           0  0  0
   13.6502  -14.6256    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9356  -14.2178    0.0000 C   0  0  3  0  0  0           0  0  0
   12.9329  -13.3928    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2239  -14.6303    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2232  -17.1027    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5103  -16.6874    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7968  -17.1015    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0840  -16.6861    0.0000 N   0  0  3  0  0  0           0  0  0
   10.0894  -15.8602    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3765  -15.4495    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6603  -15.8598    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6574  -16.6813    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3752  -17.1015    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9493  -15.4415    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  1  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 13 20  1  0     0  0
  9 10  2  0     0  0
  4 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 22 24  1  0     0  0
  2  3  2  0     0  0
  2 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
  3  6  1  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.24412514432751

><pIC50 value against TTDS00247>
8.15490195998574

$$$$

          11280715122D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
   -0.5958   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1708   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7250   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6875   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7250   -0.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2083   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6667   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    0.0125    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  9  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  1  2  0     0  0
 10 11  1  0     0  0
 11  5  2  0     0  0
 12  3  2  0     0  0
 13 12  1  0     0  0
 14 13  1  0     0  0
 15  2  2  0     0  0
 16  7  2  0     0  0
 17 14  2  0     0  0
 18 13  2  0     0  0
 19 14  1  0     0  0
 20  8  1  0     0  0
 21 10  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
  4  7  1  0     0  0
  8 10  2  0     0  0
 18 16  1  0     0  0
 23 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDS00247>
6.92081875395237

$$$$

  SciTegic01161211212D

 46 51  0  0  0  0            999 V2000
   -0.5225  -22.6977    0.0000 N   0  0
   -0.5182  -23.5272    0.0000 C   0  0
    0.1984  -23.9361    0.0000 C   0  0
    0.9153  -23.5199    0.0000 C   0  0
    0.9111  -22.6902    0.0000 N   0  0
    0.1899  -22.2768    0.0000 C   0  0
    1.6316  -23.9292    0.0000 N   0  0
    2.9677  -23.9611    0.0000 N   0  0
    2.3113  -23.4613    0.0000 C   0  0
    2.6950  -24.7399    0.0000 C   0  0
    1.8727  -24.7198    0.0000 C   0  0
    1.4460  -25.4207    0.0000 C   0  0
    1.8404  -26.1423    0.0000 C   0  0
    2.6660  -26.1584    0.0000 C   0  0
    3.0889  -25.4568    0.0000 C   0  0
    2.3312  -22.6365    0.0000 N   0  0
    3.0554  -22.2413    0.0000 C   0  0
    3.7573  -22.6732    0.0000 C   0  0
    4.4810  -22.2786    0.0000 C   0  0
    4.5013  -21.4529    0.0000 C   0  0
    3.7920  -21.0234    0.0000 C   0  0
    3.0711  -21.4203    0.0000 C   0  0
    2.3649  -20.9939    0.0000 C   0  0
   -1.2306  -23.9435    0.0000 N   0  0
    5.1852  -22.7085    0.0000 C   0  0
    5.1650  -23.5333    0.0000 O   0  0
    5.9097  -22.3136    0.0000 N   0  0
    6.6138  -22.7435    0.0000 C   0  0
    6.5910  -23.5693    0.0000 C   0  0
    7.2943  -23.9991    0.0000 C   0  0
    7.3333  -22.3490    0.0000 C   0  0
    8.0374  -22.7750    0.0000 C   0  0
    8.0185  -23.6033    0.0000 C   0  0
    7.2744  -24.8239    0.0000 C   0  0
   -1.9472  -23.5346    0.0000 C   0  0
   -2.6596  -23.9509    0.0000 C   0  0
   -3.3762  -23.5421    0.0000 N   0  0
   -3.3811  -22.7172    0.0000 C   0  0
   -4.0937  -22.3084    0.0000 C   0  0
   -4.8085  -22.7211    0.0000 N   0  0
   -4.8062  -23.5470    0.0000 C   0  0
   -4.0891  -23.9603    0.0000 C   0  0
   -5.5236  -22.3096    0.0000 C   0  0
    6.5502  -25.2190    0.0000 F   0  0
    7.9787  -25.2534    0.0000 F   0  0
    7.2694  -25.6448    0.0000 F   0  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
  2 24  1  0
  4  5  2  0
 19 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
 30 33  2  0
  4  7  1  0
 32 31  2  0
 31 28  1  0
 14 15  2  0
 15 10  1  0
 32 33  1  0
  7 11  1  0
 30 34  1  0
  9 16  1  0
 24 35  1  0
  1  2  1  0
 35 36  1  0
 16 17  1  0
 36 37  1  0
 37 38  1  0
  1  6  2  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 37 42  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 19 20  2  0
 40 43  1  0
  9  7  1  0
 34 44  1  0
 20 21  1  0
 34 45  1  0
  2  3  2  0
 34 46  1  0
M  END

><pIC50 value against TTDS00008>
6.73282827159699

><pIC50 value against TTDS00247>
6.33913452199613

$$$$

  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 TTDS00008>
5.91364016932525

><pIC50 value against TTDS00247>
6.85387196432176

$$$$

          11280715392D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    4.7792   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0667   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2125   -5.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2042   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417    2.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6000    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6417   -2.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6500   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9250   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.6375    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  1  1  0     0  0
  6  7  2  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  5  2  0     0  0
 11 10  1  0     0  0
 12  4  2  0     0  0
 13 22  1  0     0  0
 14 12  1  0     0  0
 15  6  1  0     0  0
 16 18  2  0     0  0
 17 15  1  0     0  0
 18  6  1  0     0  0
 19 29  1  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 24  1  0     0  0
 23  7  1  0     0  0
 24 31  1  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 23  2  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 20  1  0     0  0
 32 21  1  0     0  0
  9 11  2  0     0  0
  8 14  2  0     0  0
 28 15  2  0     0  0
 16 17  1  0     0  0
 19 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.60205999132796

><pIC50 value against TTDS00247>
7.79588001734407

$$$$

  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 TTDS00008>
5.15490195998574

><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 TTDS00008>
5.92081875395237

><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 TTDS00008>
7.39794000867204

><pIC50 value against TTDS00247>
8.02227639471115

$$$$

          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 TTDS00008>
7.00436480540245

><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 TTDS00008>
5.09151498112135

><pIC50 value against TTDS00247>
6.88272870434424

$$$$

          11280715552D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    8.8592  -20.9582    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8581  -21.7882    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5753  -22.2044    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5737  -20.5461    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2875  -20.9549    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2881  -21.7840    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0059  -22.1983    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7236  -21.7806    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7190  -20.9483    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0007  -20.5416    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9965  -19.7138    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7118  -19.2944    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4283  -19.7067    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1432  -19.2879    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1394  -18.4593    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5713  -19.7183    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1439  -22.1989    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4311  -21.7857    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8567  -19.3083    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8565  -18.4855    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1459  -18.0756    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4312  -18.4861    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4315  -19.3108    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1466  -19.7253    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7169  -22.1964    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042  -21.7832    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9182  -20.9638    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1126  -20.7912    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6993  -21.5040    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2496  -22.1171    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7014  -18.4722    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4103  -18.0490    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3984  -17.2280    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6791  -16.8240    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9703  -17.2472    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9806  -18.0744    0.0000 O   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
  2 17  1  0     0  0
  5  4  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
 19 20  1  0     0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
 10  5  1  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
  2  3  2  0     0  0
 18 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
  5  6  2  0     0  0
 12 13  2  0     0  0
  3  6  1  0     0  0
 13 14  1  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
 31 32  2  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
 15 32  1  0     0  0
 31 12  1  0     0  0
  1  2  1  0     0  0
  4 16  1  0     0  0
 31 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDS00247>
7.07058107428571

$$$$

          11280715392D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.6375    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500    1.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6292   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625    0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9250   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -2.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2167    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -3.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0667    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5000   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792    2.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792    0.4708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5042    0.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792    3.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6375   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667    4.1792    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  1  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10 17  1  0     0  0
 11  5  2  0     0  0
 12  4  2  0     0  0
 13 23  1  0     0  0
 14  6  2  0     0  0
 15 12  1  0     0  0
 16  9  1  0     0  0
 17 16  1  0     0  0
 18  6  1  0     0  0
 19 18  2  0     0  0
 20 14  1  0     0  0
 21 10  1  0     0  0
 22 10  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 25 18  1  0     0  0
 26 11  1  0     0  0
 27 19  1  0     0  0
 28 20  1  0     0  0
 29 13  1  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
  8  9  2  0     0  0
  7 15  2  0     0  0
 27 20  2  0     0  0
 13 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.17392519729917

><pIC50 value against TTDS00247>
8

$$$$

  CDK    9/16/09,9:44

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.2581    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9745    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9716    1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2563    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6861    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4003   -0.7957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1151   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1111    0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3963    0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5456    1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8293    2.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1102    1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1119    0.8502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288    0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4034   -1.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6877   -2.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6883   -2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1161   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1201   -2.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4053   -3.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957    2.0955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3927    1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9718   -0.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4080   -4.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4147   -4.8477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830   -4.0993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2303   -4.1025    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  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 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.74472749489669

><pIC50 value against TTDS00247>
6.1249387366083

$$$$

  SciTegic01091216402D

 43 45  0  0  0  0            999 V2000
   10.1819  -15.7291    0.0000 C   0  0
   10.1807  -16.5565    0.0000 C   0  0
   10.8956  -16.9694    0.0000 C   0  0
   11.6120  -16.5560    0.0000 C   0  0
   11.6091  -15.7255    0.0000 C   0  0
   10.8938  -15.3164    0.0000 C   0  0
    9.4635  -15.3124    0.0000 N   0  0
    9.4653  -14.4864    0.0000 C   0  0
    8.7548  -14.0742    0.0000 C   0  0
    8.0380  -14.4833    0.0000 N   0  0
    8.0362  -15.3093    0.0000 C   0  0
    8.7513  -15.7261    0.0000 C   0  0
    7.3250  -14.0683    0.0000 C   0  0
   12.3271  -16.9674    0.0000 N   0  0
   13.0409  -16.5538    0.0000 C   0  0
   13.7527  -16.9656    0.0000 C   0  0
   14.4660  -16.5527    0.0000 C   0  0
   14.4652  -15.7268    0.0000 N   0  0
   13.7450  -15.3156    0.0000 C   0  0
   13.0347  -15.7309    0.0000 N   0  0
   15.1810  -16.9644    0.0000 N   0  0
   15.8950  -16.5511    0.0000 C   0  0
   16.6099  -16.9628    0.0000 O   0  0
   15.8941  -15.7261    0.0000 N   0  0
   16.6081  -15.3128    0.0000 C   0  0
   17.3224  -15.7271    0.0000 C   0  0
   18.0359  -15.3146    0.0000 C   0  0
   18.0355  -14.4887    0.0000 C   0  0
   17.3155  -14.0771    0.0000 C   0  0
   16.6049  -14.4921    0.0000 C   0  0
   18.7506  -15.7266    0.0000 O   0  0
   19.4649  -15.3137    0.0000 C   0  0
   15.8887  -14.0827    0.0000 Cl  0  0
   17.3218  -16.5521    0.0000 Cl  0  0
   15.1818  -17.7894    0.0000 C   0  0
    7.3279  -13.2433    0.0000 C   0  0
   17.3117  -13.2521    0.0000 O   0  0
   18.0243  -12.8363    0.0000 C   0  0
   13.7204  -12.5362    0.0000 P   0  0
   14.4349  -12.1237    0.0000 O   0  0
   13.0060  -12.1237    0.0000 O   0  0
   13.3038  -13.2488    0.0000 O   0  0
   14.1288  -13.2488    0.0000 O   0  0
  2  3  1  0
 18 19  1  0
  5  6  2  0
 19 20  2  0
 20 15  1  0
  7 12  1  0
 17 21  1  0
  8  9  1  0
 21 22  1  0
  9 10  1  0
 22 23  2  0
 10 11  1  0
 22 24  1  0
 11 12  1  0
 24 25  1  0
  1  7  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 10 13  1  0
 27 28  2  0
  7  8  1  0
 28 29  1  0
  4 14  1  0
 29 30  2  0
 30 25  1  0
  1  2  2  0
 27 31  1  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 30 33  1  0
 15 16  2  0
 26 34  1  0
 21 35  1  0
 16 17  1  0
 13 36  1  0
  4  5  1  0
 29 37  1  0
 17 18  2  0
 37 38  1  0
 39 41  1  0
 39 40  2  0
 39 42  1  0
 39 43  1  0
M  END

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDS00247>
5.52738980240396

$$$$

  Mrv0541 04051115152D          

 30 33  0  0  0  0            999 V2000
    2.6794   -3.9655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -3.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -3.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -3.9655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -4.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -1.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -1.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2486    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.6655    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    1.6116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105    1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626    1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    1.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    2.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    2.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    3.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    4.3085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    3.7788    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120    3.2690    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.45222529461218

><pIC50 value against TTDS00247>
6.93181413825384

$$$$

          11280715542D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
    2.4652   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4641   -2.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1789   -2.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8953   -2.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8925   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771   -1.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7507   -1.3043    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7532   -0.4785    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0427   -0.0663    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3259   -0.4754    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3241   -1.3014    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0391   -1.7182    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3871   -0.0604    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6105   -2.9549    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3243   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0360   -2.9531    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7494   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0284   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3180   -1.7184    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4643   -2.9519    0.0000 N   0  0  3  0  0  0           0  0  0
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    8.1783   -2.5386    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.1774   -1.7136    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6072   -2.5371    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3190   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.0321   -1.7105    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3122   -1.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6016   -1.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7491   -4.1850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7497   -5.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4651   -5.4218    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1815   -5.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1774   -4.1812    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8847   -1.3056    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4671   -6.2468    0.0000 F   0  0  0  0  0  0           0  0  0
    8.8894   -3.7644    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6064   -4.1725    0.0000 C   0  0  3  0  0  0           0  0  0
   10.3183   -3.7557    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6114   -4.9975    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -4.1708    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 17 21  1  0     0  0
  7 12  1  0     0  0
 21 22  1  0     0  0
  8  9  1  0     0  0
 21 23  1  0     0  0
  9 10  1  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 23 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  6  1  2  0     0  0
 26 27  2  0     0  0
 10 13  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  2  0     0  0
  4 14  1  0     0  0
 29 30  1  0     0  0
  1  7  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 14 15  1  0     0  0
 22 32  2  0     0  0
  7  8  1  0     0  0
 32 33  1  0     0  0
 15 16  2  0     0  0
 33 34  2  0     0  0
  3  4  1  0     0  0
 34 35  1  0     0  0
 16 17  1  0     0  0
 35 36  2  0     0  0
 36 22  1  0     0  0
 27 41  1  0     0  0
 31 37  1  0     0  0
 17 18  2  0     0  0
 34 38  1  0     0  0
  4  5  2  0     0  0
 36 39  1  0     0  0
 18 19  1  0     0  0
 39 40  1  0     0  0
  2  3  2  0     0  0
 19 20  2  0     0  0
 40 42  1  0     0  0
 20 15  1  0     0  0
 40 43  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.31875876262441

><pIC50 value against TTDS00247>
7.88605664769316

$$$$

  SciTegic01091216402D

 31 35  0  0  0  0            999 V2000
   -4.0615    0.3425    0.0000 C   0  0
   -3.3993   -0.1480    0.0000 N   0  0
   -2.7281    0.3301    0.0000 N   0  0
   -2.9755    1.1163    0.0000 C   0  0
   -3.7995    1.1238    0.0000 N   0  0
   -1.7464    1.8451    0.0000 C   0  0
   -1.3285    1.1350    0.0000 C   0  0
   -0.5036    1.1443    0.0000 C   0  0
   -0.0982    1.8647    0.0000 C   0  0
   -0.5238    2.5773    0.0000 C   0  0
   -1.3474    2.5646    0.0000 C   0  0
   -3.4084   -0.9710    0.0000 C   0  0
   -4.1290   -1.3766    0.0000 N   0  0
   -4.1370   -2.2016    0.0000 C   0  0
   -3.4252   -2.6219    0.0000 C   0  0
   -2.7039   -2.2113    0.0000 C   0  0
   -2.6994   -1.3877    0.0000 C   0  0
    0.7258    1.8767    0.0000 C   0  0  2  0  0  0
    1.1467    1.1652    0.0000 C   0  0
    1.9688    1.1738    0.0000 C   0  0
    2.3763    1.8925    0.0000 C   0  0  2  0  0  0
    1.9554    2.6041    0.0000 C   0  0
    1.1270    2.5970    0.0000 C   0  0
    3.1988    1.9010    0.0000 N   0  0
    3.6170    1.1878    0.0000 C   0  0
    4.4392    1.1934    0.0000 C   0  0
    4.8494    1.9105    0.0000 O   0  0
    4.4312    2.6236    0.0000 C   0  0
    3.6028    2.6197    0.0000 C   0  0
   -2.5713    1.8355    0.0000 N   0  0
   -4.8492    0.0947    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
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  9 10  1  0
 10 11  2  0
 11  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  2 12  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18  9  1  1
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 21 24  1  6
  4 30  1  0
  6 30  1  0
  1 31  1  0
M  END

><pIC50 value against TTDS00008>
7.07058107428571

><pIC50 value against TTDS00247>
6.11350927482752

$$$$

  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 TTDS00008>
6.25570701687732

><pIC50 value against TTDS00247>
7.50863830616573

$$$$

  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 TTDS00008>
5.67778070526608

><pIC50 value against TTDS00247>
6.35654732351381

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
   -4.3407   -6.2475    0.0000 N   0  0
   -4.3407   -7.0771    0.0000 C   0  0
   -3.6262   -7.4896    0.0000 C   0  0
   -2.9070   -7.0771    0.0000 C   0  0
   -2.9070   -6.2475    0.0000 N   0  0
   -3.6262   -5.8304    0.0000 C   0  0
   -2.1930   -7.4902    0.0000 N   0  0
   -0.8570   -7.5290    0.0000 N   0  0
   -1.5107   -7.0258    0.0000 C   0  0
   -1.1337   -8.3064    0.0000 C   0  0
   -1.9559   -8.2820    0.0000 C   0  0
   -2.3863   -8.9808    0.0000 C   0  0
   -1.9955   -9.7044    0.0000 C   0  0
   -1.1701   -9.7248    0.0000 C   0  0
   -0.7434   -9.0253    0.0000 C   0  0
   -1.4866   -6.2011    0.0000 N   0  0
   -0.7605   -5.8096    0.0000 C   0  0
   -0.0607   -6.2451    0.0000 C   0  0
    0.6651   -5.8542    0.0000 C   0  0
    0.6896   -5.0286    0.0000 C   0  0
   -0.0176   -4.5955    0.0000 C   0  0
   -0.7405   -4.9888    0.0000 C   0  0
   -1.4445   -4.5586    0.0000 C   0  0
    1.3671   -6.2878    0.0000 N   0  0
    2.0934   -5.8966    0.0000 C   0  0
    2.7954   -6.3302    0.0000 C   0  0
    2.1180   -5.0720    0.0000 O   0  0
   -5.0553   -7.4896    0.0000 N   0  0
    2.7687   -7.1557    0.0000 C   0  0
    3.4698   -7.5892    0.0000 C   0  0
    4.1972   -7.1980    0.0000 C   0  0
    4.2192   -6.3690    0.0000 C   0  0
    3.5174   -5.9392    0.0000 C   0  0
    4.9443   -5.9753    0.0000 Cl  0  0
  9 16  1  0
  1  2  1  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
  2 28  1  0
 26 29  2  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
 15 10  1  0
 32 33  2  0
 33 26  1  0
  7 11  1  0
 32 34  1  0
M  END

><pIC50 value against TTDS00008>
6.23957751657679

><pIC50 value against TTDS00247>
6.18708664335714

$$$$

          11280715422D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00008>
7.30980391997149

><pIC50 value against TTDS00247>
5.50863830616573

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    6.7736  -11.5791    0.0000 N   0  0
    6.7724  -12.4065    0.0000 C   0  0
    7.4872  -12.8194    0.0000 N   0  0
    7.4854  -11.1664    0.0000 C   0  0
    8.2008  -11.5755    0.0000 C   0  0
    8.2011  -12.4065    0.0000 C   0  0
    8.9916  -12.6623    0.0000 N   0  0
    9.4799  -11.9906    0.0000 N   0  0
    8.9911  -11.3185    0.0000 C   0  0
    9.4012  -10.6053    0.0000 C   0  0
   10.2274  -10.6051    0.0000 C   0  0
   10.6384   -9.8906    0.0000 C   0  0
   10.2244   -9.1760    0.0000 C   0  0
    9.3952   -9.1803    0.0000 C   0  0
    8.9879   -9.8953    0.0000 C   0  0
    7.4830  -10.3414    0.0000 N   0  0
   10.6346   -8.4602    0.0000 F   0  0
   11.4634   -9.8894    0.0000 O   0  0
    9.4037  -13.3770    0.0000 C   0  0  2  0  0  0
    8.9908  -14.0912    0.0000 C   0  0
   10.2287  -13.3774    0.0000 C   0  0
   10.6408  -14.0921    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
 21 22  1  0
M  END

><pIC50 value against TTDS00008>
5.72124639904717

><pIC50 value against TTDS00247>
6.99567862621736

$$$$

  SciTegic01161211252D

 40 45  0  0  0  0            999 V2000
   -1.7939  -25.4267    0.0000 N   0  0
   -2.5778  -25.6890    0.0000 C   0  0
   -2.7439  -26.4937    0.0000 C   0  0
   -2.1295  -27.0451    0.0000 N   0  0
   -1.3453  -26.7869    0.0000 C   0  0
   -1.1795  -25.9781    0.0000 C   0  0
   -2.2984  -27.8498    0.0000 C   0  0
   -1.5293  -24.6474    0.0000 C   0  0
   -0.9972  -23.0884    0.0000 C   0  0
   -1.8039  -23.2482    0.0000 C   0  0
   -2.0689  -24.0259    0.0000 C   0  0
   -0.7189  -24.4897    0.0000 C   0  0
   -0.4518  -23.7084    0.0000 C   0  0
   -0.7302  -22.3071    0.0000 C   0  0
    2.2351  -20.0342    0.0000 C   0  0
    2.2253  -20.8597    0.0000 C   0  0
    2.9309  -21.2819    0.0000 C   0  0
    3.6537  -20.8827    0.0000 C   0  0
    3.6636  -20.0572    0.0000 C   0  0
    2.9578  -19.6350    0.0000 C   0  0
    1.5004  -21.2625    0.0000 C   0  0
    0.7947  -20.8403    0.0000 C   0  0
    0.7678  -22.4871    0.0000 N   0  0
    1.4905  -22.0880    0.0000 C   0  0
    0.0620  -22.0650    0.0000 C   0  0
    0.0719  -21.2394    0.0000 N   0  0
   -0.7072  -20.9687    0.0000 N   0  0
   -1.2027  -21.6323    0.0000 C   0  0
    0.8067  -20.0112    0.0000 N   0  0
    4.3813  -19.6559    0.0000 N   0  0
    5.0877  -20.0768    0.0000 C   0  0
    5.0765  -20.8990    0.0000 O   0  0
    5.8056  -19.6754    0.0000 N   0  0
    5.8168  -18.8531    0.0000 C   0  0
    6.5156  -20.1011    0.0000 C   0  0
    6.4983  -20.9210    0.0000 C   0  0
    7.2006  -21.3419    0.0000 C   0  0
    7.9207  -20.9440    0.0000 C   0  0
    7.9340  -20.1208    0.0000 C   0  0
    7.2272  -19.6954    0.0000 C   0  0
 11  8  2  0
  8 12  1  0
 12 13  2  0
 13  9  1  0
  9 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16 21  1  0
 21 22  2  0
 22 26  1  0
 25 23  1  0
 23 24  2  0
 24 21  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 14  1  0
 14 25  2  0
 22 29  1  0
  4  5  1  0
 19 30  1  0
  5  6  1  0
 30 31  1  0
 31 32  2  0
  4  7  1  0
 31 33  1  0
  8  1  1  0
 33 34  1  0
  1  2  1  0
 33 35  1  0
 35 36  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  9 10  2  0
 10 11  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END

><pIC50 value against TTDS00008>
6.36151074304536

><pIC50 value against TTDS00247>
6.30364361126667

$$$$

  SciTegic12131016252D

 19 21  0  0  0  0            999 V2000
    1.2402   -6.0500    0.0000 N   0  0
    1.2391   -6.8773    0.0000 C   0  0
    1.9539   -7.2902    0.0000 N   0  0
    1.9521   -5.6372    0.0000 C   0  0
    2.6675   -6.0463    0.0000 C   0  0
    2.6677   -6.8774    0.0000 C   0  0
    3.4582   -7.1340    0.0000 N   0  0
    3.9465   -6.4615    0.0000 N   0  0
    3.4578   -5.7893    0.0000 C   0  0
    3.8679   -5.0762    0.0000 C   0  0
    4.6940   -5.0759    0.0000 C   0  0
    5.1050   -4.3615    0.0000 C   0  0
    4.6911   -3.6468    0.0000 C   0  0
    3.8618   -3.6511    0.0000 C   0  0
    3.4545   -4.3661    0.0000 C   0  0
    1.9496   -4.8122    0.0000 N   0  0
    5.1013   -2.9310    0.0000 Br  0  0
    5.9300   -4.3603    0.0000 O   0  0
    3.7133   -7.9185    0.0000 C   0  0
  9  5  1  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
 12 18  1  0
  8  9  2  0
  7 19  1  0
M  END

><pIC50 value against TTDS00008>
5.52287874528034

><pIC50 value against TTDS00247>
7.21467016498923

$$$$

  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 TTDS00008>
6.71219827006977

><pIC50 value against TTDS00247>
6.4672456210075

$$$$

  SciTegic01161211252D

 44 49  0  0  0  0            999 V2000
   15.1022  -10.8534    0.0000 N   0  0
   15.1065  -11.6830    0.0000 C   0  0
   15.8230  -12.0918    0.0000 C   0  0
   16.5400  -11.6755    0.0000 C   0  0
   16.5357  -10.8460    0.0000 N   0  0
   15.8144  -10.4327    0.0000 C   0  0
   17.2561  -12.0849    0.0000 N   0  0
   18.5923  -12.1169    0.0000 N   0  0
   17.9359  -11.6170    0.0000 C   0  0
   18.3196  -12.8956    0.0000 C   0  0
   17.4973  -12.8754    0.0000 C   0  0
   17.0706  -13.5764    0.0000 C   0  0
   17.4650  -14.2978    0.0000 C   0  0
   18.2904  -14.3141    0.0000 C   0  0
   18.7135  -13.6124    0.0000 C   0  0
   17.9557  -10.7922    0.0000 N   0  0
   18.6799  -10.3970    0.0000 C   0  0
   19.3818  -10.8289    0.0000 C   0  0
   20.1055  -10.4343    0.0000 C   0  0
   20.1258   -9.6086    0.0000 C   0  0
   19.4164   -9.1792    0.0000 C   0  0
   18.6957   -9.5762    0.0000 C   0  0
   17.9893   -9.1497    0.0000 C   0  0
   14.3941  -12.0992    0.0000 N   0  0
   20.8096  -10.8642    0.0000 C   0  0
   20.7894  -11.6890    0.0000 O   0  0
   21.5340  -10.4693    0.0000 N   0  0
   22.2382  -10.8992    0.0000 C   0  0
   22.2153  -11.7249    0.0000 C   0  0
   22.9187  -12.1547    0.0000 C   0  0
   22.9577  -10.5047    0.0000 C   0  0
   23.6617  -10.9307    0.0000 C   0  0
   23.6428  -11.7589    0.0000 C   0  0
   22.8988  -12.9795    0.0000 C   0  0
   13.6776  -11.6904    0.0000 C   0  0
   12.9652  -12.1065    0.0000 C   0  0
   12.2485  -11.6978    0.0000 C   0  0
   11.5363  -12.1140    0.0000 N   0  0
   10.8222  -11.6991    0.0000 C   0  0
   10.1120  -12.1118    0.0000 C   0  0
   10.1120  -12.9371    0.0000 N   0  0
   10.8284  -13.3481    0.0000 C   0  0
   11.5449  -12.9337    0.0000 C   0  0
    9.3981  -13.3506    0.0000 C   0  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
  2 24  1  0
  4  5  2  0
 19 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
 30 33  2  0
  4  7  1  0
 32 31  2  0
 31 28  1  0
 14 15  2  0
 15 10  1  0
 32 33  1  0
  7 11  1  0
 30 34  1  0
  9 16  1  0
 24 35  1  0
  1  2  1  0
 35 36  1  0
 16 17  1  0
 36 37  1  0
  1  6  2  0
 37 38  1  0
 38 39  1  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  9  7  1  0
 41 44  1  0
M  END

><pIC50 value against TTDS00008>
5.95350483566529

><pIC50 value against TTDS00247>
5.85108900689064

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
    7.0231   -6.5870    0.0000 N   0  0
    7.0219   -7.4142    0.0000 C   0  0
    7.7366   -7.8271    0.0000 N   0  0
    7.7348   -6.1742    0.0000 C   0  0
    8.4501   -6.5833    0.0000 C   0  0
    8.4504   -7.4143    0.0000 C   0  0
    9.2428   -7.6687    0.0000 N   0  0
    9.7291   -6.9985    0.0000 N   0  0
    9.2404   -6.3263    0.0000 C   0  0
    9.6504   -5.6133    0.0000 C   0  0
   10.4766   -5.6130    0.0000 C   0  0
    9.6444   -4.1883    0.0000 C   0  0
    9.2372   -4.9032    0.0000 C   0  0
    7.7324   -5.3493    0.0000 N   0  0
   10.4724   -4.1836    0.0000 C   0  0
   10.8842   -4.8996    0.0000 C   0  0
   11.7083   -4.9000    0.0000 C   0  0
   12.1217   -4.1852    0.0000 C   0  0
   11.7048   -3.4683    0.0000 C   0  0
   10.8821   -3.4714    0.0000 N   0  0
    9.6641   -8.3778    0.0000 C   0  0
    9.2607   -9.0974    0.0000 C   0  0
   10.4891   -8.3675    0.0000 C   0  0
   12.1149   -2.7525    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
M  END

><pIC50 value against TTDS00008>
5.29242982390206

><pIC50 value against TTDS00247>
5.11918640771921

$$$$

  CDK    9/16/09,9:20

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.3708   -7.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708   -8.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829   -8.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829   -6.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7949   -7.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994   -8.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820   -8.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0612   -7.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5747   -6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -6.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -8.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845   -9.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709   -9.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726  -10.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570  -10.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583  -11.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742  -12.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902  -11.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0853  -10.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445  -12.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7971  -10.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -8.8917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8253   -6.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6313   -6.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1867   -6.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9928   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5482   -7.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3542   -6.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2975   -7.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3667   -6.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
  3  6  1  0  0  0  0 
 15 16  1  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  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  5  1  0  0  0  0 
 16 20  1  0  0  0  0 
  5  4  1  0  0  0  0 
 19 21  1  0  0  0  0 
  5 10  1  1  0  0  0 
  6 22  1  6  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
  2 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  6  0  0  0 
  3 12  1  6  0  0  0 
 24 26  1  0  0  0  0 
  1  2  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  1  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 31  1  6  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.22112552799726

><pIC50 value against TTDS00247>
5.66354026615147

$$$$

          11280715552D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -0.2692  -14.0441    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2703  -14.8734    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4463  -15.2892    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4446  -13.6323    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1579  -14.0408    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1584  -14.8692    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8756  -15.2831    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5927  -14.8657    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5881  -14.0341    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8704  -13.6278    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8662  -12.8008    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5808  -12.3817    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2968  -12.7936    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0110  -12.3752    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0073  -11.5473    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5722  -11.5632    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2788  -11.1374    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0922  -10.3338    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2702  -10.2628    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9489  -11.0227    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3001  -13.6167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.4433  -12.8091    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2702  -12.3987    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2678  -11.5756    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9786  -12.8135    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9839  -15.2837    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6961  -14.8709    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4096  -15.2812    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1218  -14.8684    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1184  -14.0456    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8266  -13.6329    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5425  -14.0396    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5460  -14.8638    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8334  -15.2811    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
  5  4  2  0     0  0
  8  9  1  0     0  0
  4  1  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
  9 10  2  0     0  0
 13 21  1  0     0  0
 10  5  1  0     0  0
  4 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
  2  3  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
  2 26  1  0     0  0
  5  6  1  0     0  0
 26 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
 29 30  1  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDS00247>
8.30102999566398

$$$$

          11280715542D 1   1.00000     0.00000     0

 49 53  0     0  0            999 V2000
    2.4652   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4641   -2.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1789   -2.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8953   -2.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8925   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771   -1.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6105   -2.9549    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3243   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7494   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0284   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3180   -1.7184    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4643   -2.9519    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4652   -3.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1783   -2.5386    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8932   -2.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1774   -1.7136    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6072   -2.5371    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3190   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0326   -2.5363    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0321   -1.7105    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3122   -1.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6016   -1.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7491   -4.1850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7497   -5.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1774   -4.1812    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8847   -1.3056    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3183   -3.7557    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0377   -2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1815   -5.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4670   -5.4195    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8894   -3.7644    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6064   -4.1725    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4700   -6.2445    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7570   -6.6595    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7507   -1.3043    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0363   -1.7170    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3217   -1.3046    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3215   -0.4796    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0416   -0.0668    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0434    0.7545    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3306    1.1707    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3856    0.7593    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3890   -0.0683    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1746   -0.4789    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7493   -2.9559    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8879   -0.0642    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7486   -3.7809    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3336    1.9957    0.0000 C   0  0  0  0  0  0           0  0  0
 23 18  1  0     0  0
 10 11  1  0     0  0
 14 24  2  0     0  0
  5  6  1  0     0  0
 24 25  1  0     0  0
 25 31  2  0     0  0
 11 12  2  0     0  0
 30 26  2  0     0  0
 26 14  1  0     0  0
 19 28  1  0     0  0
 12  8  1  0     0  0
 23 27  1  0     0  0
  6  1  2  0     0  0
  9 13  1  0     0  0
  1  2  1  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
  4  7  1  0     0  0
 26 32  1  0     0  0
 13 15  1  0     0  0
 32 33  1  0     0  0
  3  4  1  0     0  0
 31 34  1  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  7  8  1  0     0  0
  1 36  1  0     0  0
 15 17  2  0     0  0
 36 37  1  0     0  0
  8 29  2  0     0  0
 37 38  1  0     0  0
 16 18  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 18 19  2  0     0  0
 29  9  1  0     0  0
 19 20  1  0     0  0
  4  5  2  0     0  0
 39 44  1  0     0  0
 40 41  1  0     0  0
 41 42  1  0     0  0
 42 43  1  0     0  0
 43 44  1  0     0  0
 20 21  2  0     0  0
  6 45  1  0     0  0
  9 10  2  0     0  0
  2 46  1  0     0  0
 21 22  1  0     0  0
 45 47  1  0     0  0
  2  3  2  0     0  0
 46 48  1  0     0  0
 22 23  2  0     0  0
 42 49  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.63827216398241

><pIC50 value against TTDS00247>
9

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    5.1917    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042    1.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250    2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4792   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0167    3.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292   -3.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6250   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375    3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625    3.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417    4.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0625   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3417   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500    0.2458    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  7  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  6  2  0     0  0
 11 10  1  0     0  0
 12  4  2  0     0  0
 13  5  1  0     0  0
 14 22  1  0     0  0
 15 12  1  0     0  0
 16  5  1  0     0  0
 17 16  1  0     0  0
 18 13  1  0     0  0
 19 29  1  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 24  1  0     0  0
 23  7  1  0     0  0
 24 31  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 23  2  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 20  1  0     0  0
 32 21  1  0     0  0
  9 11  2  0     0  0
  8 15  2  0     0  0
 28 16  2  0     0  0
 18 17  1  0     0  0
 19 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.3045183235098

><pIC50 value against TTDS00247>
7.85387196432176

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   17.8964   -2.7772    0.0000 C   0  0
   17.0902   -2.9368    0.0000 C   0  0
   16.8254   -3.7140    0.0000 C   0  0
   17.3647   -4.3351    0.0000 C   0  0
   18.1745   -4.1775    0.0000 C   0  0
   18.4414   -3.3968    0.0000 C   0  0
   18.7137   -4.7985    0.0000 N   0  0
   18.4503   -5.5813    0.0000 C   0  0
   18.9918   -6.1988    0.0000 C   0  0
   19.8016   -6.0412    0.0000 N   0  0
   20.0685   -5.2605    0.0000 C   0  0
   19.5235   -4.6409    0.0000 C   0  0
   18.1634   -1.9964    0.0000 C   0  0
   21.1266    0.2750    0.0000 C   0  0
   21.1167   -0.5500    0.0000 C   0  0
   21.8220   -0.9718    0.0000 C   0  0
   22.5442   -0.5730    0.0000 C   0  0
   22.5541    0.2520    0.0000 C   0  0
   21.8489    0.6740    0.0000 C   0  0
   20.3924   -0.9524    0.0000 C   0  0
   19.6871   -0.5305    0.0000 C   0  0
   19.6602   -2.1763    0.0000 N   0  0
   20.3824   -1.7775    0.0000 C   0  0
   18.9550   -1.7545    0.0000 C   0  0
   18.9648   -0.9294    0.0000 N   0  0
   18.1863   -0.6589    0.0000 N   0  0
   17.6911   -1.3220    0.0000 C   0  0
   19.6991    0.2980    0.0000 N   0  0
   20.3415   -6.6608    0.0000 C   0  0
   23.2713    0.6532    0.0000 N   0  0
   23.9774    0.2325    0.0000 C   0  0
   23.9660   -0.5892    0.0000 O   0  0
   24.6946    0.6336    0.0000 O   0  0
   25.4006    0.2130    0.0000 C   0  0
   26.1178    0.6140    0.0000 C   0  0
   26.8239    0.1933    0.0000 C   0  0
   26.1292    1.4357    0.0000 C   0  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 20 21  2  0
 21 25  1  0
 24 22  1  0
 22 23  2  0
 23 20  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 13  1  0
 13 24  2  0
 21 28  1  0
 10 29  1  0
  1  2  2  0
 18 30  1  0
  2  3  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
  4  5  1  0
 31 33  1  0
  5  6  2  0
 33 34  1  0
  6  1  1  0
 34 35  1  0
  5  7  1  0
 35 36  1  0
  7  8  1  0
 35 37  1  0
M  END

><pIC50 value against TTDS00008>
5.27164621797877

><pIC50 value against TTDS00247>
5.7680209731685

$$$$

  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 TTDS00008>
5.77469071827414

><pIC50 value against TTDS00247>
5.49485002168009

$$$$

          11280715492D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   12.7048  -17.5100    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7036  -18.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4171  -18.7527    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4151  -17.0995    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1293  -17.5061    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1301  -18.3330    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8487  -18.7460    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5624  -18.3289    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5573  -17.5030    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8426  -17.0941    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8377  -16.2692    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5485  -15.8549    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2589  -16.2646    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9737  -15.8511    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9694  -15.0252    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2484  -14.6148    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5369  -15.0355    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9901  -18.7516    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2773  -18.3363    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5593  -18.7504    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8465  -18.3351    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1330  -18.7492    0.0000 N   0  0  3  0  0  0           0  0  0
   13.4124  -16.2747    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9857  -16.2775    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6964  -15.8640    0.0000 C   0  0  3  0  0  0           0  0  0
   12.6962  -15.0467    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4241  -18.3339    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7084  -18.7442    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7075  -19.5695    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4201  -19.9827    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1381  -19.5751    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6890  -16.2574    0.0000 O   0  0  0  0  0  0           0  0  0
   18.4000  -15.8435    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8188  -14.6294    0.0000 Cl  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  1  0     0  0
  2 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
  4 23  1  0     0  0
 23 25  1  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
  2  3  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
 22 27  1  0     0  0
  5  6  2  0     0  0
 12 13  2  0     0  0
  3  6  1  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 22 31  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 14 32  1  0     0  0
  1  2  1  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 17 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDS00247>
8.30102999566398

$$$$

  SciTegic01161211252D

 40 44  0  0  0  0            999 V2000
   -2.9609  -18.2334    0.0000 N   0  0
   -2.9566  -19.0631    0.0000 C   0  0
   -2.2400  -19.4719    0.0000 C   0  0
   -1.5231  -19.0557    0.0000 C   0  0
   -1.5274  -18.2261    0.0000 N   0  0
   -2.2486  -17.8127    0.0000 C   0  0
   -0.8069  -19.4650    0.0000 N   0  0
    0.5292  -19.4970    0.0000 N   0  0
   -0.1271  -18.9971    0.0000 C   0  0
    0.2565  -20.2757    0.0000 C   0  0
   -0.5656  -20.2555    0.0000 C   0  0
   -0.9925  -20.9566    0.0000 C   0  0
   -0.5980  -21.6781    0.0000 C   0  0
    0.2275  -21.6943    0.0000 C   0  0
    0.6506  -20.9927    0.0000 C   0  0
   -0.1073  -18.1724    0.0000 N   0  0
    0.6169  -17.7771    0.0000 C   0  0
    1.3190  -18.2089    0.0000 C   0  0
    2.0426  -17.8143    0.0000 C   0  0
    2.0629  -16.9887    0.0000 C   0  0
    1.3535  -16.5591    0.0000 C   0  0
    0.6326  -16.9562    0.0000 C   0  0
   -0.0736  -16.5297    0.0000 C   0  0
    2.7468  -18.2442    0.0000 N   0  0
    3.4712  -17.8494    0.0000 C   0  0
    4.1753  -18.2803    0.0000 C   0  0
    3.4915  -17.0246    0.0000 O   0  0
    4.1516  -19.1056    0.0000 C   0  0
    4.8549  -19.5363    0.0000 C   0  0
    5.5810  -19.1421    0.0000 C   0  0
    5.5996  -18.3125    0.0000 C   0  0
    4.8958  -17.8855    0.0000 C   0  0
    4.8333  -20.3612    0.0000 C   0  0
    4.1083  -20.7549    0.0000 F   0  0
    5.5368  -20.7922    0.0000 F   0  0
    4.8265  -21.1852    0.0000 F   0  0
   -3.6690  -19.4792    0.0000 N   0  0
   -4.3857  -19.0705    0.0000 C   0  0
   -5.0980  -19.4867    0.0000 C   0  0
   -5.8147  -19.0778    0.0000 O   0  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
 26 28  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  4  7  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 26  1  0
 15 10  1  0
 29 33  1  0
  7 11  1  0
 33 34  1  0
  9 16  1  0
 33 35  1  0
  1  2  1  0
 33 36  1  0
 16 17  1  0
  2 37  1  0
  1  6  2  0
 37 38  1  0
 17 18  2  0
 38 39  1  0
 10  8  1  0
 39 40  1  0
M  END

><pIC50 value against TTDS00008>
6.22914798835786

><pIC50 value against TTDS00247>
5.77006231409207

$$$$

  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 TTDS00008>
7.20760831050175

><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 TTDS00008>
5.16115090926275

><pIC50 value against TTDS00247>
7.43179827593301

$$$$

          11280715542D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    2.4652   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4641   -2.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1789   -2.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8953   -2.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8925   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771   -1.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7507   -1.3043    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7532   -0.4785    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0427   -0.0663    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3259   -0.4754    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3241   -1.3014    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0391   -1.7182    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3871   -0.0604    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6105   -2.9549    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3243   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0360   -2.9531    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7494   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0284   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3180   -1.7184    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4643   -2.9519    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4652   -3.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1783   -2.5386    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8932   -2.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1774   -1.7136    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6072   -2.5371    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3190   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0326   -2.5363    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0321   -1.7105    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3122   -1.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6016   -1.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7491   -4.1850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7497   -5.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4651   -5.4218    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1815   -5.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1774   -4.1812    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3189   -3.7739    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8847   -1.3056    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4671   -6.2468    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7536   -6.6610    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  5  6  1  0     0  0
 17 21  1  0     0  0
  7 12  1  0     0  0
 21 22  1  0     0  0
  8  9  1  0     0  0
 21 23  1  0     0  0
  9 10  1  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 23 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  6  1  2  0     0  0
 26 27  2  0     0  0
 10 13  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  2  0     0  0
  4 14  1  0     0  0
 29 30  1  0     0  0
  1  7  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 14 15  1  0     0  0
 22 32  2  0     0  0
  7  8  1  0     0  0
 32 33  1  0     0  0
 15 16  2  0     0  0
 33 34  2  0     0  0
  3  4  1  0     0  0
 34 35  1  0     0  0
 16 17  1  0     0  0
 35 36  2  0     0  0
 36 22  1  0     0  0
 27 37  1  0     0  0
 17 18  2  0     0  0
 31 38  1  0     0  0
  4  5  2  0     0  0
 34 39  1  0     0  0
 18 19  1  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.3767507096021

><pIC50 value against TTDS00247>
8.52287874528034

$$$$

  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 TTDS00008>
6.76447155309245

><pIC50 value against TTDS00247>
6.67571754470231

$$$$

  SciTegic12131016252D

 24 26  0  0  0  0            999 V2000
    1.2319  -17.6625    0.0000 N   0  0
    1.2307  -18.4898    0.0000 C   0  0
    1.9456  -18.9027    0.0000 N   0  0
    1.9438  -17.2497    0.0000 C   0  0
    2.6591  -17.6588    0.0000 C   0  0
    2.6594  -18.4899    0.0000 C   0  0
    3.4499  -18.7456    0.0000 N   0  0
    3.9382  -18.0740    0.0000 N   0  0
    3.4494  -17.4018    0.0000 C   0  0
    3.8596  -16.6887    0.0000 C   0  0
    4.6857  -16.6884    0.0000 C   0  0
    5.0967  -15.9740    0.0000 C   0  0
    4.6828  -15.2593    0.0000 C   0  0
    3.8535  -15.2636    0.0000 C   0  0
    3.4462  -15.9786    0.0000 C   0  0
    1.9413  -16.4247    0.0000 N   0  0
    5.0929  -14.5435    0.0000 F   0  0
    5.9217  -15.9728    0.0000 O   0  0
    3.8620  -19.4603    0.0000 C   0  0
    4.6870  -19.4608    0.0000 C   0  0
    5.0991  -20.1754    0.0000 C   0  0
    5.9241  -20.1759    0.0000 C   0  0
    6.3363  -20.8906    0.0000 C   0  0
    6.7497  -21.6008    0.0000 N   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
  4  1  1  0
 20 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 22 23  1  0
 23 24  3  0
M  END

><pIC50 value against TTDS00008>
5.53760200210104

><pIC50 value against TTDS00247>
7.74472749489669

$$$$

          05080814042D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   -1.4281  -23.9108    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0149  -24.6227    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1859  -24.6177    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0170  -23.1938    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1966  -23.1895    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2201  -23.9037    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0413  -23.9010    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4562  -23.1843    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0402  -22.4710    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2146  -22.4757    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2911  -23.1867    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7035  -23.9028    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2934  -24.6209    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7093  -25.3357    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5334  -25.3322    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9428  -24.6199    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5284  -23.9021    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9557  -26.0413    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3782  -26.7505    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2273  -25.3318    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2569  -23.9116    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6715  -23.1971    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4957  -23.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9062  -23.9166    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4901  -24.6338    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6652  -24.6310    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2638  -22.4687    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.9024  -25.3592    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6643  -25.6192    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2466  -26.4633    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9755  -27.4705    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3977  -28.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9951  -28.8993    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1802  -28.9974    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0197  -29.8065    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7398  -30.2092    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3451  -29.6488    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  2  0     0  0
 15 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
  3 20  1  0     0  0
  9 10  2  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
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
 22 27  1  0     0  0
 12 13  2  0     0  0
 25 28  1  0     0  0
  3  6  2  0     0  0
 18 29  2  0     0  0
 13 14  1  0     0  0
 18 30  2  0     0  0
  6  7  1  0     0  0
 19 31  1  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.32790214206428

><pIC50 value against TTDS00247>
8.44369749923271

$$$$

  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 TTDS00008>
5.72124639904717

><pIC50 value against TTDS00247>
5.95860731484178

$$$$

          11280715542D 1   1.00000     0.00000     0

 48 52  0     0  0            999 V2000
    2.4652   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4641   -2.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1789   -2.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8953   -2.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8925   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771   -1.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6105   -2.9549    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3243   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7494   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0284   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3180   -1.7184    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4643   -2.9519    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4652   -3.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1783   -2.5386    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8932   -2.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1774   -1.7136    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6072   -2.5371    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3190   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0326   -2.5363    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0321   -1.7105    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3122   -1.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6016   -1.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7491   -4.1850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7497   -5.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1774   -4.1812    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8847   -1.3056    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3183   -3.7557    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0377   -2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1815   -5.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4670   -5.4195    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8894   -3.7644    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6064   -4.1725    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4700   -6.2445    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7570   -6.6595    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7507   -1.3043    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0363   -1.7170    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3217   -1.3046    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3215   -0.4796    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3930   -0.0673    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3928    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1032    1.1747    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8200    0.7656    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8218   -0.0604    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1068   -0.4772    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5330    1.1806    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1746   -0.4789    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8879   -0.0642    0.0000 C   0  0  0  0  0  0           0  0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 10 11  1  0     0  0
 14 24  2  0     0  0
  5  6  1  0     0  0
 24 25  1  0     0  0
 25 31  2  0     0  0
 11 12  2  0     0  0
 30 26  2  0     0  0
 26 14  1  0     0  0
 19 28  1  0     0  0
 12  8  1  0     0  0
 23 27  1  0     0  0
  6  1  2  0     0  0
  9 13  1  0     0  0
  1  2  1  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
  4  7  1  0     0  0
 26 32  1  0     0  0
 13 15  1  0     0  0
 32 33  1  0     0  0
  3  4  1  0     0  0
 31 34  1  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  7  8  1  0     0  0
  1 36  1  0     0  0
 15 17  2  0     0  0
 36 37  1  0     0  0
  8 29  2  0     0  0
 37 38  1  0     0  0
 16 18  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 18 19  2  0     0  0
 29  9  1  0     0  0
 19 20  1  0     0  0
  4  5  2  0     0  0
 20 21  2  0     0  0
 40 45  1  0     0  0
 41 42  1  0     0  0
 42 43  1  0     0  0
 43 44  1  0     0  0
 44 45  1  0     0  0
  9 10  2  0     0  0
 43 46  1  0     0  0
 21 22  1  0     0  0
  6 47  1  0     0  0
  2  3  2  0     0  0
 47 48  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.67778070526608

><pIC50 value against TTDS00247>
8.69897000433602

$$$$

          11280715542D 1   1.00000     0.00000     0

 44 48  0     0  0            999 V2000
    2.4652   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4641   -2.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1789   -2.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8953   -2.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8925   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771   -1.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6105   -2.9549    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3243   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7494   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0284   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3180   -1.7184    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4643   -2.9519    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4652   -3.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1783   -2.5386    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8932   -2.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1774   -1.7136    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6072   -2.5371    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3190   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0326   -2.5363    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0321   -1.7105    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3122   -1.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6016   -1.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7491   -4.1850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7497   -5.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1774   -4.1812    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8847   -1.3056    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3183   -3.7557    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0377   -2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1815   -5.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4670   -5.4195    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8894   -3.7644    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6064   -4.1725    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4700   -6.2445    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7570   -6.6595    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7507   -1.3043    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0363   -1.7170    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3217   -1.3046    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3215   -0.4796    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0416   -0.0668    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0434    0.7545    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3306    1.1707    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3856    0.7593    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3890   -0.0683    0.0000 C   0  0  0  0  0  0           0  0  0
 20 21  2  0     0  0
  9 10  2  0     0  0
 21 22  1  0     0  0
  2  3  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 10 11  1  0     0  0
 14 24  2  0     0  0
  5  6  1  0     0  0
 24 25  1  0     0  0
 25 31  2  0     0  0
 11 12  2  0     0  0
 30 26  2  0     0  0
 26 14  1  0     0  0
 19 28  1  0     0  0
 12  8  1  0     0  0
 23 27  1  0     0  0
  6  1  2  0     0  0
  9 13  1  0     0  0
  1  2  1  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
  4  7  1  0     0  0
 26 32  1  0     0  0
 13 15  1  0     0  0
 32 33  1  0     0  0
  3  4  1  0     0  0
 31 34  1  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  7  8  1  0     0  0
  1 36  1  0     0  0
 15 17  2  0     0  0
 36 37  1  0     0  0
  8 29  2  0     0  0
 37 38  1  0     0  0
 16 18  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 18 19  2  0     0  0
 29  9  1  0     0  0
 19 20  1  0     0  0
  4  5  2  0     0  0
 39 44  1  0     0  0
 40 41  1  0     0  0
 41 42  1  0     0  0
 42 43  1  0     0  0
 43 44  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.45593195564972

><pIC50 value against TTDS00247>
8.15490195998574

$$$$

  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 TTDS00008>
5.77989191195995

><pIC50 value against TTDS00247>
7.60205999132796

$$$$

  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 TTDS00008>
8.63827216398241

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -2.0473   -9.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0484  -10.7023    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3336  -11.1152    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3354   -9.4622    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6200   -9.8713    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6193  -10.6982    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0960  -11.1091    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8111  -10.6944    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8063   -9.8644    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0904   -9.4572    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5271  -11.1041    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2400  -10.6888    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9532  -11.1030    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6656  -10.6884    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6629   -9.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9418   -9.4530    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2323   -9.8700    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3752   -9.4463    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0918   -9.8551    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8041   -9.4389    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3317  -11.9402    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7597   -9.4628    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7586   -8.6367    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4723   -8.2244    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1877   -8.6372    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1848   -9.4664    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4705   -9.8749    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0438   -8.2248    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.8977   -9.8816    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5207   -9.8476    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6127  -10.6630    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4206  -10.8303    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8293  -10.1136    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2740   -9.5035    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
 15 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
  3 21  1  0     0  0
 10  5  1  0     0  0
 22 23  2  0     0  0
  8 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  1 22  1  0     0  0
 12 13  2  0     0  0
 23 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 13 14  1  0     0  0
 20 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 TTDS00008>
8.56863623584101

><pIC50 value against TTDS00247>
8.82390874094432

$$$$

  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 TTDS00008>
6.58670023591875

><pIC50 value against TTDS00247>
8.20065945054642

$$$$

  SciTegic01161211232D

 33 36  0  0  0  0            999 V2000
   -0.3572   -0.4125    0.0000 C   0  0
    0.3572   -0.8250    0.0000 C   0  0
    1.0717   -0.4125    0.0000 C   0  0
    1.7862   -0.8250    0.0000 C   0  0
    1.7862   -1.6500    0.0000 C   0  0
    1.0717   -2.0625    0.0000 C   0  0
    0.3572   -1.6500    0.0000 C   0  0
   -0.3572    0.4125    0.0000 O   0  0
   -1.0717   -0.8250    0.0000 N   0  0
   -1.7862   -0.4125    0.0000 C   0  0
   -2.5006   -0.8250    0.0000 C   0  0
   -3.2151   -0.4125    0.0000 C   0  0
   -3.2151    0.4125    0.0000 C   0  0
   -2.5006    0.8250    0.0000 C   0  0
   -1.7862    0.4125    0.0000 C   0  0
   -3.9296   -0.8250    0.0000 C   0  0
   -4.6441   -1.2375    0.0000 F   0  0
   -4.3421   -0.1105    0.0000 F   0  0
   -3.5171   -1.5395    0.0000 F   0  0
    2.5006   -0.4125    0.0000 N   0  0
    3.2151   -0.8250    0.0000 C   0  0
    3.9296   -0.4125    0.0000 C   0  0
    4.6441   -0.8250    0.0000 C   0  0
    4.6441   -1.6500    0.0000 C   0  0
    3.9296   -2.0625    0.0000 C   0  0
    3.2151   -1.6500    0.0000 N   0  0
    4.6441    1.6500    0.0000 C   0  0
    4.6441    0.8250    0.0000 N   0  0
    3.9296    0.4125    0.0000 C   0  0
    3.2151    0.8250    0.0000 C   0  0
    3.2151    1.6500    0.0000 C   0  0
    3.9296    2.0625    0.0000 N   0  0
    2.5006   -2.0625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 12 16  1  0
  9 10  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 22 29  1  0
 20 21  1  0
  4 20  1  0
  5 33  1  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00247>
7.60205999132796

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
    8.6857   -6.0318    0.0000 N   0  0
    8.6857   -6.8615    0.0000 C   0  0
    9.4002   -7.2740    0.0000 C   0  0
   10.1192   -6.8615    0.0000 C   0  0
   10.1192   -6.0318    0.0000 N   0  0
    9.4002   -5.6148    0.0000 C   0  0
   10.8334   -7.2745    0.0000 N   0  0
   12.1692   -7.3134    0.0000 N   0  0
   11.5155   -6.8102    0.0000 C   0  0
   11.8926   -8.0906    0.0000 C   0  0
   11.0704   -8.0663    0.0000 C   0  0
   10.6401   -8.7651    0.0000 C   0  0
   11.0307   -9.4886    0.0000 C   0  0
   11.8562   -9.5090    0.0000 C   0  0
   12.2828   -8.8096    0.0000 C   0  0
   11.5396   -5.9855    0.0000 N   0  0
   12.2658   -5.5940    0.0000 C   0  0
   12.9656   -6.0294    0.0000 C   0  0
   13.6913   -5.6387    0.0000 C   0  0
   13.7159   -4.8131    0.0000 C   0  0
   13.0087   -4.3799    0.0000 C   0  0
   12.2859   -4.7732    0.0000 C   0  0
   11.5818   -4.3430    0.0000 C   0  0
   14.3932   -6.0722    0.0000 N   0  0
   15.1197   -5.6810    0.0000 C   0  0
   15.8216   -6.1145    0.0000 C   0  0
   15.1442   -4.8563    0.0000 O   0  0
    7.9712   -7.2740    0.0000 N   0  0
   15.7949   -6.9400    0.0000 C   0  0
   16.4959   -7.3735    0.0000 C   0  0
   17.2234   -6.9824    0.0000 C   0  0
   17.2452   -6.1533    0.0000 C   0  0
   16.5435   -5.7236    0.0000 C   0  0
   17.9703   -5.7597    0.0000 C   0  0
   18.6738   -6.1907    0.0000 F   0  0
   17.9918   -4.9349    0.0000 F   0  0
   18.6777   -5.3398    0.0000 F   0  0
  1  6  2  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
  2 28  1  0
 26 29  2  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
 15 10  1  0
 32 33  2  0
 33 26  1  0
  7 11  1  0
 32 34  1  0
  9 16  1  0
 34 35  1  0
  1  2  1  0
 34 36  1  0
 16 17  1  0
 34 37  1  0
M  END

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDS00247>
7.10790539730952

$$$$

          11280715042D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.4167   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -8.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8250   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -9.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3625   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -8.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8250   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292   -9.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2500   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -6.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8250   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -4.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417  -10.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125  -10.0750    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 12  1  0     0  0
 12 18  1  0     0  0
 13  3  1  0     0  0
 14 11  2  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  7  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 14  1  0     0  0
 22 11  1  0     0  0
 23 14  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 22  2  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
  4  5  2  0     0  0
  7  8  2  0     0  0
 29 28  1  0     0  0
 18 19  2  0     0  0
 27 23  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.04575749056067

><pIC50 value against TTDS00247>
5.39794000867204

$$$$

          11280715492D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   12.3867  -24.4254    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3854  -25.2485    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0989  -25.6636    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0970  -24.0104    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8111  -24.4215    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8120  -25.2439    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5306  -25.6570    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2445  -25.2443    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2392  -24.4139    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5245  -24.0049    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5197  -23.1799    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2305  -22.7656    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9409  -23.1754    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6558  -22.7618    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6515  -21.9359    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9304  -21.5254    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2189  -21.9462    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6718  -25.6626    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9591  -25.2473    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2409  -25.6614    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5282  -25.2459    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8146  -25.6601    0.0000 N   0  0  3  0  0  0           0  0  0
   13.0943  -23.1854    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6675  -23.1884    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3783  -22.7792    0.0000 C   0  0  3  0  0  0           0  0  0
   12.3779  -21.9620    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1056  -25.2449    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3898  -25.6552    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3890  -26.4805    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1016  -26.8937    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8197  -26.4862    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3711  -23.1682    0.0000 O   0  0  0  0  0  0           0  0  0
   18.0821  -22.7543    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5007  -21.5401    0.0000 Cl  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  1  0     0  0
  2 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
  4 23  1  0     0  0
 23 25  1  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
  2  3  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
 22 27  1  0     0  0
  5  6  2  0     0  0
 12 13  2  0     0  0
  3  6  1  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 22 31  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 14 32  1  0     0  0
  1  2  1  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 17 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.69897000433602

><pIC50 value against TTDS00247>
7.45593195564972

$$$$

  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 TTDS00008>
5.2518119729938

><pIC50 value against TTDS00247>
5.8153085691824

$$$$

          11280715542D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   10.6494   -6.4876    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6484   -7.3178    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3658   -7.7340    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3640   -6.0753    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0781   -6.4842    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0787   -7.3137    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7967   -7.7280    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5146   -7.3102    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5100   -6.4776    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7914   -6.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7873   -5.2429    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5027   -4.8234    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2195   -5.2357    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9345   -4.8168    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9307   -3.9880    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4940   -4.0039    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2014   -3.5776    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0147   -2.7731    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1918   -2.7021    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8700   -3.4628    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2227   -6.0597    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.3627   -5.2513    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6484   -4.8403    0.0000 C   0  0  3  0  0  0           0  0  0
   10.6508   -4.0163    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9393   -5.2556    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9340   -7.7285    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2210   -7.3153    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5066   -7.7261    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7937   -7.3128    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0793   -7.7236    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3262   -7.3916    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7737   -8.0030    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1845   -8.7174    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9908   -8.5474    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
  5  4  2  0     0  0
  8  9  1  0     0  0
  4  1  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
  9 10  2  0     0  0
 13 21  1  0     0  0
 10  5  1  0     0  0
  4 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
  2  3  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
  2 26  1  0     0  0
  5  6  1  0     0  0
 26 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
 15 17  1  0     0  0
 16 12  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 TTDS00008>
5.92081875395237

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.3250    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375    1.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7542    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542    3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500    0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667    3.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4667    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417    3.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750    4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917    4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1792    3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -3.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667    1.1208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1917   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917    1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792    0.7208    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  3  1  0     0  0
  5  4  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  7  2  0     0  0
 11 10  1  0     0  0
 12  5  1  0     0  0
 13  6  2  0     0  0
 14  4  1  0     0  0
 15 26  1  0     0  0
 16 13  1  0     0  0
 17  5  1  0     0  0
 18 17  2  0     0  0
 19 12  1  0     0  0
 20 21  1  0     0  0
 21 14  2  0     0  0
 22 30  1  0     0  0
 23 14  1  0     0  0
 24 11  1  0     0  0
 25 10  1  0     0  0
 26 27  1  0     0  0
 27 32  1  0     0  0
 28 15  1  0     0  0
 29 15  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 24  1  0     0  0
 33 25  1  0     0  0
  9 11  2  0     0  0
  8 16  2  0     0  0
 20 12  2  0     0  0
 18 19  1  0     0  0
 22 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.9100948885606

><pIC50 value against TTDS00247>
8

$$$$

          11280715542D 1   1.00000     0.00000     0

 44 49  0     0  0            999 V2000
    2.4652   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4641   -2.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1789   -2.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8953   -2.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8925   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771   -1.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7507   -1.3043    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7532   -0.4785    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0427   -0.0663    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3259   -0.4754    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3241   -1.3014    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0391   -1.7182    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3871   -0.0604    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6105   -2.9549    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3243   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7494   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0284   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3180   -1.7184    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4643   -2.9519    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4652   -3.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1783   -2.5386    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8932   -2.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1774   -1.7136    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6072   -2.5371    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3190   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0326   -2.5363    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0321   -1.7105    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3122   -1.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6016   -1.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7491   -4.1850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7497   -5.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1774   -4.1812    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8847   -1.3056    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3183   -3.7557    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0377   -2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1815   -5.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4670   -5.4195    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8944   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8963   -6.2386    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6116   -6.6482    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3254   -6.2328    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3195   -5.4035    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6036   -4.9977    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 20 21  1  0     0  0
  7 12  1  0     0  0
 20 22  1  0     0  0
  8  9  1  0     0  0
 22 23  1  0     0  0
  9 10  1  0     0  0
 22 24  2  0     0  0
 10 11  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  6  1  2  0     0  0
 26 27  1  0     0  0
 10 13  1  0     0  0
 27 28  2  0     0  0
  1  2  1  0     0  0
 28 29  1  0     0  0
  4 14  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  1  7  1  0     0  0
 21 31  2  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
 32 38  2  0     0  0
 15 36  2  0     0  0
 37 33  2  0     0  0
 33 21  1  0     0  0
 26 35  1  0     0  0
  7  8  1  0     0  0
 30 34  1  0     0  0
 36 16  1  0     0  0
  3  4  1  0     0  0
 16 17  2  0     0  0
 37 38  1  0     0  0
 17 18  1  0     0  0
  4  5  2  0     0  0
 39 40  2  0     0  0
 18 19  2  0     0  0
 40 41  1  0     0  0
 19 15  1  0     0  0
 41 42  2  0     0  0
  2  3  2  0     0  0
 42 43  1  0     0  0
 16 20  1  0     0  0
 43 44  2  0     0  0
 44 39  1  0     0  0
 37 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.72124639904717

><pIC50 value against TTDS00247>
6.30102999566398

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
   -4.5193  -23.1240    0.0000 N   0  0
   -4.5150  -23.9535    0.0000 C   0  0
   -3.7985  -24.3624    0.0000 C   0  0
   -3.0814  -23.9461    0.0000 C   0  0
   -3.0857  -23.1165    0.0000 N   0  0
   -3.8070  -22.7031    0.0000 C   0  0
   -2.3653  -24.3555    0.0000 N   0  0
   -1.0291  -24.3874    0.0000 N   0  0
   -1.6855  -23.8876    0.0000 C   0  0
   -1.3018  -25.1662    0.0000 C   0  0
   -2.1241  -25.1461    0.0000 C   0  0
   -2.5508  -25.8470    0.0000 C   0  0
   -2.1564  -26.5685    0.0000 C   0  0
   -1.3309  -26.5847    0.0000 C   0  0
   -0.9079  -25.8831    0.0000 C   0  0
   -1.6657  -23.0628    0.0000 N   0  0
   -0.9414  -22.6676    0.0000 C   0  0
   -0.2395  -23.0994    0.0000 C   0  0
    0.4842  -22.7048    0.0000 C   0  0
    0.5045  -21.8792    0.0000 C   0  0
   -0.2049  -21.4497    0.0000 C   0  0
   -0.9257  -21.8466    0.0000 C   0  0
   -1.6320  -21.4202    0.0000 C   0  0
   -5.2274  -24.3698    0.0000 N   0  0
    1.1884  -23.1347    0.0000 C   0  0
    1.1681  -23.9596    0.0000 O   0  0
    1.9128  -22.7398    0.0000 N   0  0
    2.6170  -23.1697    0.0000 C   0  0
    2.5941  -23.9955    0.0000 C   0  0
    3.2975  -24.4253    0.0000 C   0  0
    4.0229  -24.0304    0.0000 C   0  0
    4.0406  -23.2013    0.0000 C   0  0
    3.3366  -22.7752    0.0000 C   0  0
    3.2769  -25.2501    0.0000 O   0  0
    2.5523  -25.6446    0.0000 C   0  0
  1  2  1  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
  2 24  1  0
  4  5  2  0
 19 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
 15 10  1  0
 32 33  2  0
 33 28  1  0
  7 11  1  0
 30 34  1  0
  9 16  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
6.28735029837279

><pIC50 value against TTDS00247>
5.35763441915503

$$$$

  SciTegic01181116592D

 23 26  0  0  0  0            999 V2000
   19.8185    1.7358    0.0000 N   0  0
   19.3900   -0.0662    0.0000 C   0  0
   20.2161   -0.0721    0.0000 N   0  0
   18.8810    0.5850    0.0000 C   0  0
   19.0746    1.3888    0.0000 C   0  0
   18.4760    1.9564    0.0000 C   0  0
   17.6836    1.7214    0.0000 C   0  0
   17.4931    0.9136    0.0000 C   0  0
   18.0931    0.3496    0.0000 C   0  0
   20.5615    1.3710    0.0000 C   0  0
   20.7385    0.5652    0.0000 C   0  0
   21.5595    0.4845    0.0000 C   0  0
   21.8901    1.2405    0.0000 N   0  0
   21.2733    1.7883    0.0000 N   0  0
   18.9765   -0.7776    0.0000 C   0  0
   18.1501   -0.7729    0.0000 C   0  0
   17.7347   -1.4850    0.0000 C   0  0
   18.1443   -2.2022    0.0000 C   0  0
   18.9738   -2.2030    0.0000 C   0  0
   19.3856   -1.4904    0.0000 C   0  0
   20.2108   -1.4916    0.0000 F   0  0
   16.7059    0.6775    0.0000 C   0  0
   15.9157    0.4396    0.0000 N   0  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
 20 21  1  0
 10 11  1  0
  1 10  1  0
 22 23  3  0
  8 22  1  0
M  END

><pIC50 value against TTDS00008>
7.4089353929735

><pIC50 value against TTDS00247>
5.26760624017703

$$$$

  SciTegic01161211252D

 42 47  0  0  0  0            999 V2000
    7.8157   -5.6172    0.0000 N   0  0
    7.0307   -5.8797    0.0000 C   0  0
    6.8642   -6.6856    0.0000 C   0  0
    7.4795   -7.2377    0.0000 N   0  0
    8.2649   -6.9792    0.0000 C   0  0
    8.4309   -6.1693    0.0000 C   0  0
    7.3105   -8.0435    0.0000 C   0  0
    8.6166   -3.2776    0.0000 C   0  0
    7.8088   -3.4377    0.0000 C   0  0
    7.5435   -4.2163    0.0000 C   0  0
    8.0838   -4.8387    0.0000 C   0  0
    8.8952   -4.6808    0.0000 C   0  0
    9.1628   -3.8984    0.0000 C   0  0
    8.8842   -2.4953    0.0000 C   0  0
   11.8534   -0.2193    0.0000 C   0  0
   11.8434   -1.0459    0.0000 C   0  0
   12.5500   -1.4687    0.0000 C   0  0
   13.2738   -1.0690    0.0000 C   0  0
   13.2837   -0.2424    0.0000 C   0  0
   12.5770    0.1804    0.0000 C   0  0
   11.1175   -1.4492    0.0000 C   0  0
   10.4109   -1.0264    0.0000 C   0  0
   10.3839   -2.6755    0.0000 N   0  0
   11.1076   -2.2759    0.0000 C   0  0
    9.6772   -2.2528    0.0000 C   0  0
    9.6872   -1.4262    0.0000 N   0  0
    8.9070   -1.1551    0.0000 N   0  0
    8.4109   -1.8196    0.0000 C   0  0
   10.4230   -0.1962    0.0000 N   0  0
   14.0024    0.1596    0.0000 N   0  0
   14.7098   -0.2619    0.0000 C   0  0
   15.4285    0.1399    0.0000 C   0  0
   14.6985   -1.0852    0.0000 O   0  0
   16.1346   -0.2831    0.0000 C   0  0
   16.8527    0.1181    0.0000 C   0  0
   16.8645    0.9423    0.0000 C   0  0
   16.1522    1.3637    0.0000 C   0  0
   15.4368    0.9601    0.0000 C   0  0
   17.5828    1.3452    0.0000 C   0  0
   18.2907    0.9246    0.0000 F   0  0
   17.5929    2.1687    0.0000 F   0  0
   18.2905    1.7634    0.0000 F   0  0
 13  8  1  0
  8 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16 21  1  0
 21 22  2  0
 22 26  1  0
 25 23  1  0
 23 24  2  0
 24 21  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 14  1  0
 14 25  2  0
 22 29  1  0
 19 30  1  0
  4  7  1  0
 30 31  1  0
  1  2  1  0
 31 32  1  0
  1  6  1  0
 31 33  2  0
  2  3  1  0
 32 34  2  0
  3  4  1  0
 34 35  1  0
  4  5  1  0
 35 36  2  0
  5  6  1  0
 36 37  1  0
  8  9  2  0
 37 38  2  0
 38 32  1  0
  9 10  1  0
 36 39  1  0
 10 11  2  0
 39 40  1  0
 11 12  1  0
 39 41  1  0
 12 13  2  0
 39 42  1  0
 11  1  1  0
M  END

><pIC50 value against TTDS00008>
5.08092190762393

><pIC50 value against TTDS00247>
6

$$$$

  SciTegic01161211252D

 36 40  0  0  0  0            999 V2000
   -5.2614   -2.0713    0.0000 C   0  0
   -4.7291   -0.5116    0.0000 C   0  0
   -5.5363   -0.6715    0.0000 C   0  0
   -5.8013   -1.4495    0.0000 C   0  0
   -4.4507   -1.9133    0.0000 C   0  0
   -4.1835   -1.1319    0.0000 C   0  0
   -4.4618    0.2701    0.0000 C   0  0
   -1.4952    2.5441    0.0000 C   0  0
   -1.5052    1.7182    0.0000 C   0  0
   -0.7991    1.2958    0.0000 C   0  0
   -0.0760    1.6951    0.0000 C   0  0
   -0.0661    2.5211    0.0000 C   0  0
   -0.7722    2.9435    0.0000 C   0  0
   -2.2304    1.3153    0.0000 C   0  0
   -2.9364    1.7376    0.0000 C   0  0
   -2.9633    0.0900    0.0000 N   0  0
   -2.2402    0.4893    0.0000 C   0  0
   -3.6694    0.5123    0.0000 C   0  0
   -3.6594    1.3383    0.0000 N   0  0
   -4.4390    1.6091    0.0000 N   0  0
   -4.9346    0.9452    0.0000 C   0  0
   -2.9244    2.5671    0.0000 N   0  0
    0.6520    2.9227    0.0000 N   0  0
    1.3588    2.5015    0.0000 C   0  0
    1.3475    1.6789    0.0000 O   0  0
    2.0769    2.9031    0.0000 O   0  0
    2.7836    2.4820    0.0000 C   0  0
    3.5018    2.8835    0.0000 C   0  0
    4.2086    2.4623    0.0000 C   0  0
    3.5131    3.7061    0.0000 C   0  0
   -3.9100   -2.5335    0.0000 N   0  0
   -4.1795   -3.3133    0.0000 C   0  0
   -3.6428   -3.9321    0.0000 C   0  0
   -2.8342   -3.7781    0.0000 N   0  0
   -2.5651   -2.9996    0.0000 C   0  0
   -3.1048   -2.3751    0.0000 C   0  0
  9 14  1  0
 14 15  2  0
 15 19  1  0
 18 16  1  0
 16 17  2  0
 17 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
  7 18  2  0
 15 22  1  0
 12 23  1  0
  2  3  2  0
 23 24  1  0
  3  4  1  0
 24 25  2  0
  4  1  2  0
 24 26  1  0
  1  5  1  0
 26 27  1  0
  5  6  2  0
 27 28  1  0
  6  2  1  0
 28 29  1  0
  2  7  1  0
 28 30  1  0
  8  9  2  0
  5 31  1  0
 31 32  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END

><pIC50 value against TTDS00008>
5.67778070526608

><pIC50 value against TTDS00247>
6.19246497193115

$$$$

  Mrv0541 04051115152D          

 29 31  0  0  0  0            999 V2000
   -0.7359    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -3.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    0.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -0.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    0.9299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    0.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    2.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -3.7988    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    1.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    2.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  2  3  2  0  0  0  0
  6  2  1  0  0  0  0
 14  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
 14  7  2  0  0  0  0
  8  9  1  0  0  0  0
 12  8  2  0  0  0  0
  9 18  1  0  0  0  0
  9 20  2  0  0  0  0
 16 10  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
8.53760200210104

><pIC50 value against TTDS00247>
6.81587664576033

$$$$

  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 TTDS00008>
8

><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 TTDS00008>
5.82390874094432

><pIC50 value against TTDS00247>
7.06550154875643

$$$$

  SciTegic01161211252D

 35 40  0  0  0  0            999 V2000
    7.7184  -12.1917    0.0000 N   0  0
    7.7226  -13.0212    0.0000 C   0  0
    8.4392  -13.4301    0.0000 C   0  0
    9.1562  -13.0139    0.0000 C   0  0
    9.1519  -12.1842    0.0000 N   0  0
    8.4306  -11.7709    0.0000 C   0  0
    9.8723  -13.4232    0.0000 N   0  0
   11.2084  -13.4552    0.0000 N   0  0
   10.5521  -12.9553    0.0000 C   0  0
   10.9357  -14.2339    0.0000 C   0  0
   10.1135  -14.2137    0.0000 C   0  0
    9.6868  -14.9147    0.0000 C   0  0
   10.0812  -15.6361    0.0000 C   0  0
   10.9066  -15.6523    0.0000 C   0  0
   11.3297  -14.9507    0.0000 C   0  0
   10.5719  -12.1306    0.0000 N   0  0
   11.2961  -11.7353    0.0000 C   0  0
   11.9980  -12.1672    0.0000 C   0  0
   12.7217  -11.7726    0.0000 C   0  0
   12.7419  -10.9470    0.0000 C   0  0
   12.0326  -10.5175    0.0000 C   0  0
   11.3118  -10.9144    0.0000 C   0  0
   10.6055  -10.4880    0.0000 C   0  0
   13.4258  -12.2025    0.0000 N   0  0
   14.1502  -11.8076    0.0000 C   0  0
   14.8542  -12.2385    0.0000 C   0  0
   14.1704  -10.9828    0.0000 O   0  0
    7.0103  -13.4375    0.0000 N   0  0
   14.8536  -13.0600    0.0000 N   0  0
   15.6382  -13.3165    0.0000 N   0  0
   16.1245  -12.6495    0.0000 C   0  0
   15.6405  -11.9810    0.0000 C   0  0
   16.9495  -12.6510    0.0000 C   0  0
   17.6634  -13.0636    0.0000 C   0  0
   17.6649  -12.2386    0.0000 C   0  0
  1  2  1  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
  2 28  1  0
 26 29  1  0
 13 14  1  0
  4  7  1  0
 14 15  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 26  2  0
 15 10  1  0
 31 33  1  0
 34 33  1  0
 35 34  1  0
 33 35  1  0
  7 11  1  0
  9 16  1  0
M  END

><pIC50 value against TTDS00008>
7.31875876262441

><pIC50 value against TTDS00247>
7.2518119729938

$$$$

          11280715552D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    0.7743  -24.1331    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7732  -24.9613    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4889  -25.3767    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4872  -23.7219    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1996  -24.1298    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2001  -24.9572    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9165  -25.3706    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6327  -24.9538    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6281  -24.1232    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9113  -23.7174    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9071  -22.8913    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6208  -22.4728    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3360  -22.8841    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0492  -22.4663    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0455  -21.6394    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4850  -22.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7680  -22.4828    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6121  -21.6484    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3180  -21.2300    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0605  -25.3712    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6507  -24.9588    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8957  -21.2453    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.7635  -22.8734    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7680  -23.6957    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3635  -25.3688    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0748  -24.9564    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7814  -25.3663    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4861  -24.9600    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1907  -25.3665    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1933  -26.1836    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4851  -26.5927    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7745  -26.1848    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6786  -21.6603    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1309  -21.4892    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5440  -22.2062    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0104  -22.8205    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 18 19  2  0     0  0
  5  4  1  0     0  0
  8  9  1  0     0  0
  4  1  2  0     0  0
  2 20  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 18 22  1  0     0  0
 14 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  2  0     0  0
 21 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 12 13  2  0     0  0
  3  6  1  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 17 33  1  0     0  0
 15 19  1  0     0  0
 18 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 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

  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 TTDS00008>
5.09151498112135

><pIC50 value against TTDS00247>
7.26760624017703

$$$$

  CDK    6/4/10,11:41

 30 33  0  0  0  0  0  0  0  0999 V2000
   14.5277   -8.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5266   -9.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414  -10.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9578   -9.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2396   -8.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9561   -8.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5718   -8.2942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2357   -7.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4125   -7.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132   -8.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8118  -10.0851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8111  -10.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0962  -11.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0952  -12.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8099  -12.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5271  -12.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5245  -11.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2411  -10.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9544  -10.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3825  -10.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673  -11.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9536  -10.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2383  -11.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246  -10.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323  -10.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1051  -10.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1015  -10.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8157  -11.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274   -8.8381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  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 
  1  2  2  0  0  0  0 
 24 29  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 
 13 14  1  0  0  0  0 
 26 30  1  1  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.42021640338319

><pIC50 value against TTDS00247>
6.22184874961636

$$$$

  Mrv0541 04051115152D          

 21 23  0  0  0  0            999 V2000
   -0.2270   -1.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -1.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -0.1721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.5846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    1.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    3.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -1.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  1  8  1  0  0  0  0
 18  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
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  9  8  2  0  0  0  0
 11  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  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
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.79588001734407

><pIC50 value against TTDS00247>
6.76955107862173

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
    6.9611  -25.4541    0.0000 N   0  0
    6.9599  -26.2815    0.0000 C   0  0
    7.6747  -26.6944    0.0000 N   0  0
    7.6729  -25.0414    0.0000 C   0  0
    8.3883  -25.4505    0.0000 C   0  0
    8.3886  -26.2815    0.0000 C   0  0
    9.1791  -26.5374    0.0000 N   0  0
    9.6674  -25.8656    0.0000 N   0  0
    9.1786  -25.1935    0.0000 C   0  0
    9.5887  -24.4803    0.0000 C   0  0
   10.4149  -24.4801    0.0000 C   0  0
   10.8259  -23.7656    0.0000 C   0  0
   10.4119  -23.0510    0.0000 C   0  0
    9.5827  -23.0553    0.0000 C   0  0
    9.1754  -23.7703    0.0000 C   0  0
    7.6705  -24.2164    0.0000 N   0  0
   10.8221  -22.3352    0.0000 Cl  0  0
   11.6509  -23.7644    0.0000 O   0  0
    9.5796  -27.2586    0.0000 C   0  0
   10.4045  -27.2724    0.0000 C   0  0
   10.8026  -27.9941    0.0000 C   0  0
   11.6238  -28.0098    0.0000 C   0  0
   12.0521  -27.3042    0.0000 N   0  0
   11.6528  -26.5812    0.0000 C   0  0
   10.8254  -26.5637    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 TTDS00008>
5.42250820016278

><pIC50 value against TTDS00247>
6.69464863055338

$$$$

          11280714572D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
    4.5042   -2.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7167   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7250   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -6.1500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2917   -1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.6792    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4542   -7.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2917   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -5.3250    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1917   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375    1.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2167   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -7.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -0.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917    2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000    2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    2.1208    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  3  2  0     0  0
  6  2  2  0     0  0
  7  4  2  0     0  0
 14  8  1  6     0  0
  9 13  2  0     0  0
 10  5  1  0     0  0
 11  1  1  1     0  0
 12 24  1  0     0  0
 13  6  1  0     0  0
 14 19  1  0     0  0
 15  8  1  0     0  0
 16  8  1  0     0  0
 17 11  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21 27  1  0     0  0
 22 10  1  0     0  0
 23 10  2  0     0  0
 24 16  1  0     0  0
 25 15  1  0     0  0
 26  7  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 21  1  0     0  0
 31 12  1  0     0  0
 32 30  2  0     0  0
 33 30  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
  4  5  1  0     0  0
 20 14  1  0     0  0
  7  9  1  0     0  0
 29 27  1  0     0  0
 12 25  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.27408836770495

><pIC50 value against TTDS00247>
7.45593195564972

$$$$

          11280715402D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    6.0625    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    3.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4917    3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042    3.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750    1.7583    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0542   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292    4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125    4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3500   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -0.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4917   -3.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4917   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5792    4.8250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9292   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292    0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9167    3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  1  0     0  0
  4 11  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  2  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 14  1  0     0  0
 16  7  2  0     0  0
 17 24  1  0     0  0
 18 16  1  0     0  0
 19 30  1  0     0  0
 20  9  1  0     0  0
 21 15  1  0     0  0
 22 14  1  0     0  0
 23 29  1  0     0  0
 24 26  1  0     0  0
 25 11  1  0     0  0
 26 32  1  0     0  0
 27 17  1  0     0  0
 28 17  1  0     0  0
 29 25  2  0     0  0
 30 28  1  0     0  0
 31 27  1  0     0  0
 32 21  1  0     0  0
 33 22  1  0     0  0
 13 15  2  0     0  0
 12 18  2  0     0  0
 23  5  2  0     0  0
 10  9  2  0     0  0
 19 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.6345120151091

><pIC50 value against TTDS00247>
7.69897000433602

$$$$

          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 TTDS00008>
6.01772876696043

><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 TTDS00008>
8

><pIC50 value against TTDS00247>
8.36653154442041

$$$$

  SciTegic01161211252D

 39 44  0  0  0  0            999 V2000
   -3.4203  -14.2495    0.0000 N   0  0
   -4.2040  -14.5116    0.0000 C   0  0
   -4.3702  -15.3162    0.0000 C   0  0
   -3.7559  -15.8674    0.0000 N   0  0
   -2.9718  -15.6095    0.0000 C   0  0
   -2.8060  -14.8007    0.0000 C   0  0
   -3.9247  -16.6720    0.0000 C   0  0
   -2.6206  -11.9135    0.0000 C   0  0
   -3.4272  -12.0734    0.0000 C   0  0
   -3.6921  -12.8509    0.0000 C   0  0
   -3.1525  -13.4721    0.0000 C   0  0
   -2.3424  -13.3145    0.0000 C   0  0
   -2.0753  -12.5335    0.0000 C   0  0
   -2.3535  -11.1325    0.0000 C   0  0
    0.6111   -8.8599    0.0000 C   0  0
    0.6011   -9.6854    0.0000 C   0  0
    1.3067  -10.1074    0.0000 C   0  0
    2.0293   -9.7084    0.0000 C   0  0
    2.0392   -8.8830    0.0000 C   0  0
    1.3336   -8.4609    0.0000 C   0  0
   -0.1236  -10.0880    0.0000 C   0  0
   -0.8291   -9.6660    0.0000 C   0  0
   -0.8560  -11.3125    0.0000 N   0  0
   -0.1334  -10.9134    0.0000 C   0  0
   -1.5616  -10.8903    0.0000 C   0  0
   -1.5516  -10.0650    0.0000 N   0  0
   -2.3307   -9.7943    0.0000 N   0  0
   -2.8260  -10.4578    0.0000 C   0  0
   -0.8171   -8.8369    0.0000 N   0  0
    2.7568   -8.4818    0.0000 N   0  0
    3.4631   -8.9026    0.0000 C   0  0
    3.4518   -9.7247    0.0000 O   0  0
    4.1807   -8.5013    0.0000 O   0  0
    4.8869   -8.9221    0.0000 C   0  0
    4.8733   -9.7424    0.0000 C   0  0
    5.5788  -10.1632    0.0000 C   0  0
    6.2973   -9.7618    0.0000 C   0  0
    6.3061   -8.9354    0.0000 C   0  0
    5.5999   -8.5184    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  8 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16 21  1  0
 21 22  2  0
 22 26  1  0
 25 23  1  0
 23 24  2  0
 24 21  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 14  1  0
 14 25  2  0
 22 29  1  0
 19 30  1  0
  4  7  1  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
  1  6  1  0
 31 33  1  0
  2  3  1  0
 33 34  1  0
  3  4  1  0
 34 35  2  0
  4  5  1  0
 35 36  1  0
  5  6  1  0
 36 37  2  0
  8  9  2  0
 37 38  1  0
  9 10  1  0
 38 39  2  0
 39 34  1  0
 11  1  1  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDS00247>
6.40450377817443

$$$$

          11280714572D 1   1.00000     0.00000     0

 40 46  0     1  0            999 V2000
    0.5292   -6.1542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1833   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -5.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -1.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8208   -6.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8208   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -9.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3667   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -5.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -6.8917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9792  -10.5167    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4458   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -8.3542    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9917   -9.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417  -10.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -9.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0292   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292  -11.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.2750    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  3  2  0     0  0
  6 10  1  0     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
 19  9  1  6     0  0
 10 27  1  0     0  0
 11 10  2  0     0  0
 12 18  2  0     0  0
 13  6  1  0     0  0
 14 11  1  0     0  0
 15  5  1  0     0  0
 16  1  1  1     0  0
 17 31  1  0     0  0
 18  7  1  0     0  0
 19 26  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22 33  1  0     0  0
 23 16  1  0     0  0
 24 16  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 27 22  1  0     0  0
 28 15  1  0     0  0
 29 15  2  0     0  0
 30 20  1  0     0  0
 31 21  1  0     0  0
 32  8  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 35 28  2  0     0  0
 36 17  1  0     0  0
 37 13  1  0     0  0
 38 14  1  0     0  0
 39 38  2  0     0  0
 40 37  2  0     0  0
  5  4  1  0     0  0
 25 19  1  0     0  0
 12  8  1  0     0  0
 35 33  1  0     0  0
 30 17  1  0     0  0
 14 13  2  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.36151074304536

><pIC50 value against TTDS00247>
6.27901425584626

$$$$

  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 TTDS00008>
6.5543957967264

><pIC50 value against TTDS00247>
7.17392519729917

$$$$

          11280715002D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.8000   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -1.8875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2250   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9542   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -3.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1250   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8708   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0500   -2.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2375   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    1.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    1.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5542    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15  5  1  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18 24  1  0     0  0
 19  3  1  0     0  0
 20  4  2  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23 18  2  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
 26  9  1  0     0  0
 27 11  1  0     0  0
 28 19  1  0     0  0
 29 26  1  0     0  0
 30 27  1  0     0  0
 11  9  2  0     0  0
 29 30  1  0     0  0
 10 12  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.30102999566398

><pIC50 value against TTDS00247>
7.52287874528034

$$$$

  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 TTDS00008>
5

><pIC50 value against TTDS00247>
5.19382002601611

$$$$

          11280715542D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
   12.4013   -0.9217    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4002   -1.7523    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1180   -2.1688    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1163   -0.5092    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8307   -0.9183    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8313   -1.7482    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5496   -2.1628    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2679   -1.7447    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2633   -0.9117    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5444   -0.5048    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5402    0.3236    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2560    0.7434    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9731    0.3309    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6885    0.7499    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6848    1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1139    0.3192    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6855   -2.1633    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9721   -1.7499    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2574   -2.1608    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5440   -1.7473    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8354   -2.1583    0.0000 N   0  0  3  0  0  0           0  0  0
   12.3988    0.7295    0.0000 C   0  0  3  0  0  0           0  0  0
   12.3986    1.5529    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6874    1.9631    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9722    1.5524    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9724    0.7269    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6881    0.3122    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0837   -1.8303    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5369   -2.4402    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9479   -3.1488    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7488   -2.9768    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2449    1.5702    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9551    1.9897    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7755    2.7950    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9542    2.8730    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6263    2.1160    0.0000 O   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
  2 17  1  0     0  0
  5  4  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 16 22  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
  2  3  2  0     0  0
 11 12  1  0     0  0
  5  6  2  0     0  0
 22 27  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 21 28  1  0     0  0
 12 13  2  0     0  0
  3  6  1  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 21  1  0     0  0
 32 33  2  0     0  0
 14 15  2  0     0  0
 15 33  1  0     0  0
 32 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
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDS00247>
7.39794000867204

$$$$

  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 TTDS00008>
5.97881070093006

><pIC50 value against TTDS00247>
5.82390874094432

$$$$

          11280715122D 1   1.00000     0.00000     0

 20 23  0     0  0            999 V2000
   -0.8208   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -4.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0458   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9000   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4417   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -4.0250    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  7  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10  8  1  0     0  0
 11  4  2  0     0  0
 12  2  2  0     0  0
 13  6  1  0     0  0
 14  9  1  0     0  0
 15  8  2  0     0  0
 16 10  2  0     0  0
 17 14  1  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
 20 19  2  0     0  0
  3 10  1  0     0  0
 16 20  1  0     0  0
  6  9  2  0     0  0
 17 18  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.31875876262441

><pIC50 value against TTDS00247>
5.32422165832592

$$$$

          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 TTDS00008>
5.50919904798915

><pIC50 value against TTDS00247>
7.34678748622466

$$$$

  SciTegic01161211252D

 41 45  0  0  0  0            999 V2000
   -1.2651   -4.5744    0.0000 N   0  0
   -1.2608   -5.4040    0.0000 C   0  0
   -0.5441   -5.8129    0.0000 C   0  0
    0.1728   -5.3966    0.0000 C   0  0
    0.1685   -4.5670    0.0000 N   0  0
   -0.5527   -4.1536    0.0000 C   0  0
    0.8891   -5.8059    0.0000 N   0  0
    2.2252   -5.8378    0.0000 N   0  0
    1.5688   -5.3381    0.0000 C   0  0
    1.9525   -6.6167    0.0000 C   0  0
    1.1302   -6.5965    0.0000 C   0  0
    0.7035   -7.2975    0.0000 C   0  0
    1.0978   -8.0190    0.0000 C   0  0
    1.9234   -8.0352    0.0000 C   0  0
    2.3464   -7.3336    0.0000 C   0  0
    1.5887   -4.5133    0.0000 N   0  0
    2.3128   -4.1180    0.0000 C   0  0
    3.0148   -4.5499    0.0000 C   0  0
    3.7385   -4.1553    0.0000 C   0  0
    3.7587   -3.3296    0.0000 C   0  0
    3.0494   -2.9002    0.0000 C   0  0
    2.3286   -3.2971    0.0000 C   0  0
    1.6223   -2.8707    0.0000 C   0  0
   -1.9732   -5.8202    0.0000 N   0  0
    4.4426   -4.5852    0.0000 C   0  0
    4.4225   -5.4100    0.0000 O   0  0
    5.1671   -4.1903    0.0000 N   0  0
    5.8713   -4.6202    0.0000 C   0  0
    5.8485   -5.4460    0.0000 C   0  0
    6.5518   -5.8758    0.0000 C   0  0
    6.5908   -4.2257    0.0000 C   0  0
    7.2948   -4.6518    0.0000 C   0  0
    7.2759   -5.4800    0.0000 C   0  0
    6.5319   -6.7006    0.0000 C   0  0
   -2.6897   -5.4113    0.0000 C   0  0
   -3.4021   -5.8276    0.0000 C   0  0
   -4.1187   -5.4188    0.0000 C   0  0
   -4.8311   -5.8350    0.0000 C   0  0
   -5.5476   -5.4262    0.0000 N   0  0
   -6.2600   -5.8423    0.0000 C   0  0
   -5.5519   -4.6012    0.0000 C   0  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
  2 24  1  0
  4  5  2  0
 19 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
 30 33  2  0
  4  7  1  0
 32 31  2  0
 31 28  1  0
 14 15  2  0
 15 10  1  0
 32 33  1  0
  7 11  1  0
 30 34  1  0
  9 16  1  0
 24 35  1  0
  1  2  1  0
 35 36  1  0
 16 17  1  0
 36 37  1  0
  1  6  2  0
 37 38  1  0
 17 18  2  0
 38 39  1  0
 10  8  1  0
 39 40  1  0
 18 19  1  0
 39 41  1  0
M  END

><pIC50 value against TTDS00008>
5.82477819965695

><pIC50 value against TTDS00247>
5.89688074645429

$$$$

  CDK    9/16/09,9:44

 29 32  0  0  0  0  0  0  0  0999 V2000
    5.4247    0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1412    1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383    1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229    2.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8527    0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8527   -0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5670   -0.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2818   -0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778    0.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5630    1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099    1.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959    2.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786    1.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701   -1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544   -1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550   -2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2827   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -3.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    2.2496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5594    1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384   -0.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5747   -3.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667   -4.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3996   -3.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  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 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDS00247>
7.44369749923271

$$$$

  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 TTDS00008>
5.95860731484178

><pIC50 value against TTDS00247>
5.95860731484178

$$$$

          11280715532D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    2.4652   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4641   -2.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1789   -2.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8953   -2.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8925   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771   -1.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7507   -1.3043    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7532   -0.4785    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0427   -0.0663    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3259   -0.4754    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3241   -1.3014    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0391   -1.7182    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3871   -0.0604    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6105   -2.9549    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3243   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0360   -2.9531    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7494   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0284   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3180   -1.7184    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4643   -2.9519    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4652   -3.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1783   -2.5386    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8932   -2.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1774   -1.7136    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6072   -2.5371    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3190   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0326   -2.5363    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0321   -1.7105    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3122   -1.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6016   -1.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7491   -4.1850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7497   -5.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4651   -5.4218    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1815   -5.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1774   -4.1812    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3189   -3.7739    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8847   -1.3056    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8894   -3.7644    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6064   -4.1725    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  5  6  1  0     0  0
 17 21  1  0     0  0
  7 12  1  0     0  0
 21 22  1  0     0  0
  8  9  1  0     0  0
 21 23  1  0     0  0
  9 10  1  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 23 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  6  1  2  0     0  0
 26 27  2  0     0  0
 10 13  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  2  0     0  0
  4 14  1  0     0  0
 29 30  1  0     0  0
  1  7  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 14 15  1  0     0  0
 22 32  2  0     0  0
  7  8  1  0     0  0
 32 33  1  0     0  0
 15 16  2  0     0  0
 33 34  2  0     0  0
  3  4  1  0     0  0
 34 35  1  0     0  0
 16 17  1  0     0  0
 35 36  2  0     0  0
 36 22  1  0     0  0
 27 37  1  0     0  0
 17 18  2  0     0  0
 31 38  1  0     0  0
  4  5  2  0     0  0
 36 39  1  0     0  0
 18 19  1  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.72124639904717

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

          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 TTDS00008>
6.25570701687732

><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 TTDS00008>
8.02594909720712

><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 TTDS00008>
5.92081875395237

><pIC50 value against TTDS00247>
6.30980391997149

$$$$

  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 TTDS00008>
6.48148606012211

><pIC50 value against TTDS00247>
7.3767507096021

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   -3.6521  -14.3827    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6534  -15.2078    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9426  -15.6194    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9446  -13.9713    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2287  -14.3788    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2235  -15.2078    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4336  -15.4591    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4419  -14.1178    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9538  -14.7849    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1124  -13.3645    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2928  -13.2678    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1315  -12.4584    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8515  -12.0548    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4576  -12.6148    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1989  -13.9385    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1320  -14.6942    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3543  -15.3549    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.0160  -13.8437    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5071  -14.5066    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2894  -14.2446    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2819  -13.4194    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4949  -13.1718    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9428  -12.9299    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6156  -12.1145    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3646  -13.9722    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3654  -13.1498    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.0779  -12.7392    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0765  -14.3839    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0786  -11.9168    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1733  -16.2392    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3676  -16.4038    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1071  -17.1838    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1780  -15.7883    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
  7 31  1  0     0  0
 13 14  1  0     0  0
 31 32  1  0     0  0
 14 10  1  0     0  0
 32 33  1  0     0  0
 15 16  2  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00247>
7.36653154442041

$$$$

          11280715052D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    4.9917   -4.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -5.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4917   -4.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2500   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -6.4500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0375   -6.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0625   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0000   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3125   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625    1.9833    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  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  3  2  0     0  0
  9  6  1  0     0  0
 10  6  1  0     0  0
 11 15  2  0     0  0
 12  4  1  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 20  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19  8  1  0     0  0
 20 24  1  0     0  0
 21 14  1  0     0  0
 22 13  1  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 16  1  0     0  0
 26 25  2  0     0  0
 27 25  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
  3  4  1  0     0  0
 14 13  1  0     0  0
 11  8  1  0     0  0
 20 23  2  0     0  0
 30 29  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.56863623584101

><pIC50 value against TTDS00247>
7.07572071393812

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   11.8861   -4.0541    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8849   -4.8815    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5997   -5.2944    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5979   -3.6414    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3133   -4.0505    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3141   -4.8773    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0294   -5.2883    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7444   -4.8735    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7396   -4.0436    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0237   -3.6363    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4605   -5.2833    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1733   -4.8680    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8866   -5.2822    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5989   -4.8676    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5962   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8751   -3.6322    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1657   -4.0491    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3085   -3.6255    0.0000 O   0  0  0  0  0  0           0  0  0
   19.0251   -4.0343    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7374   -3.6180    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6016   -6.1194    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1736   -3.6420    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1747   -2.8159    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4610   -2.4036    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7457   -2.8163    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7485   -3.6456    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4628   -4.0541    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8895   -2.4039    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.0356   -4.0608    0.0000 O   0  0  0  0  0  0           0  0  0
   20.4540   -4.0268    0.0000 N   0  0  3  0  0  0           0  0  0
   20.5460   -4.8422    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3539   -5.0095    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7627   -4.2928    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2074   -3.6827    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
 15 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
  3 21  1  0     0  0
 10  5  1  0     0  0
 22 23  2  0     0  0
  8 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  1 22  1  0     0  0
 12 13  2  0     0  0
 23 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 13 14  1  0     0  0
 20 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 TTDS00008>
8.65757731917779

><pIC50 value against TTDS00247>
8.88605664769316

$$$$

          08180812492D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
   -1.3262   -5.1516    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3275   -5.9793    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6145   -6.3921    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6164   -4.7388    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1017   -5.1477    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1009   -5.9766    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5343   -5.1492    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8162   -4.7315    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5334   -5.9782    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8174   -6.3885    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1448   -6.5324    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8067   -7.2853    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9888   -7.1931    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5020   -7.8545    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8320   -8.6084    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6535   -8.6968    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1366   -8.0345    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8159   -3.9065    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0425   -6.3907    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7564   -5.9772    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2496   -4.7381    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9603   -5.1528    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6752   -4.7425    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6773   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9587   -3.5028    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2469   -3.9154    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5313   -3.5048    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9575   -5.9778    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7499   -5.1515    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4629   -4.7381    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1789   -5.1496    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1775   -5.9789    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4639   -6.3886    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8933   -4.7370    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4613   -3.9131    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8911   -6.3929    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.6065   -5.9819    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6079   -5.1494    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7460   -3.5020    0.0000 C   0  0  0  0  0  0           0  0  0
  8 18  2  0     0  0
  7  8  1  0     0  0
  2 19  1  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  7 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 13  1  0     0  0
 23 24  2  0     0  0
 12 11  1  0     0  0
 24 25  1  0     0  0
 11  9  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 22 28  1  0     0  0
 12 13  2  0     0  0
 20 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  2  0     0  0
  1  2  2  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  2  0     0  0
 33 20  1  0     0  0
  5  8  1  0     0  0
 31 34  1  0     0  0
 15 16  1  0     0  0
 30 35  1  0     0  0
  6 10  1  0     0  0
 32 36  1  0     0  0
 16 17  2  0     0  0
 36 37  1  0     0  0
 17 12  1  0     0  0
 34 38  1  0     0  0
  9  7  1  0     0  0
 35 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.72124639904717

><pIC50 value against TTDS00247>
6.67778070526608

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.7500   -9.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -9.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4917   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -9.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -8.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0542   -9.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1542   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -7.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1542   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4417   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -9.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875  -10.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167  -10.7292    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  1  1  0     0  0
  7  3  1  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  2  0     0  0
 12 16  1  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 20  1  0     0  0
 17 12  1  0     0  0
 18 24  2  0     0  0
 19 18  1  0     0  0
 20 14  2  0     0  0
 21 13  1  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  9  1  0     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
  4  5  2  0     0  0
  8  7  2  0     0  0
 16 21  2  0     0  0
 18 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.04575749056067

><pIC50 value against TTDS00247>
7.1249387366083

$$$$

  SciTegic01161211252D

 46 51  0  0  0  0            999 V2000
   -0.7470  -21.5334    0.0000 N   0  0
   -0.7427  -22.3630    0.0000 C   0  0
   -0.0262  -22.7718    0.0000 C   0  0
    0.6907  -22.3556    0.0000 C   0  0
    0.6864  -21.5260    0.0000 N   0  0
   -0.0348  -21.1126    0.0000 C   0  0
    1.4070  -22.7650    0.0000 N   0  0
    2.7431  -22.7969    0.0000 N   0  0
    2.0868  -22.2970    0.0000 C   0  0
    2.4704  -23.5756    0.0000 C   0  0
    1.6482  -23.5555    0.0000 C   0  0
    1.2214  -24.2565    0.0000 C   0  0
    1.6159  -24.9780    0.0000 C   0  0
    2.4413  -24.9942    0.0000 C   0  0
    2.8644  -24.2926    0.0000 C   0  0
    2.1066  -21.4723    0.0000 N   0  0
    2.8307  -21.0771    0.0000 C   0  0
    3.5328  -21.5088    0.0000 C   0  0
    4.2564  -21.1142    0.0000 C   0  0
    4.2767  -20.2887    0.0000 C   0  0
    3.5673  -19.8591    0.0000 C   0  0
    2.8465  -20.2561    0.0000 C   0  0
    2.1402  -19.8296    0.0000 C   0  0
    4.9606  -21.5441    0.0000 N   0  0
    5.6850  -21.1493    0.0000 C   0  0
    6.3891  -21.5802    0.0000 C   0  0
    5.7053  -20.3245    0.0000 O   0  0
    6.3654  -22.4055    0.0000 C   0  0
    7.0687  -22.8362    0.0000 C   0  0
    7.7948  -22.4420    0.0000 C   0  0
    7.8134  -21.6124    0.0000 C   0  0
    7.1096  -21.1854    0.0000 C   0  0
    7.0471  -23.6611    0.0000 C   0  0
    6.3221  -24.0548    0.0000 F   0  0
    7.7506  -24.0921    0.0000 F   0  0
    7.0403  -24.4851    0.0000 F   0  0
   -1.4551  -22.7792    0.0000 N   0  0
   -2.1718  -22.3704    0.0000 C   0  0
   -2.8841  -22.7866    0.0000 C   0  0
   -3.5954  -22.3777    0.0000 C   0  0
   -4.3091  -22.7917    0.0000 C   0  0
   -5.0224  -22.3799    0.0000 N   0  0
   -5.7340  -22.7904    0.0000 C   0  0
   -5.7366  -23.6157    0.0000 C   0  0
   -5.0216  -24.0291    0.0000 O   0  0
   -4.3037  -23.6171    0.0000 C   0  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
 26 28  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  4  7  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 26  1  0
 15 10  1  0
 29 33  1  0
  7 11  1  0
 33 34  1  0
  9 16  1  0
 33 35  1  0
  1  2  1  0
 33 36  1  0
 16 17  1  0
  2 37  1  0
  1  6  2  0
 37 38  1  0
 17 18  2  0
 38 39  1  0
 10  8  1  0
 39 40  1  0
 18 19  1  0
 40 41  1  0
 41 42  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 41 46  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END

><pIC50 value against TTDS00008>
6.49757288001557

><pIC50 value against TTDS00247>
6.78251605578609

$$$$

  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 TTDS00008>
5.88605664769316

><pIC50 value against TTDS00247>
6.09691001300806

$$$$

          11280715542D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.4792    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.1500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1542    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -4.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6500   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0042   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.9917    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  1  1  0     0  0
  7 12  1  0     0  0
  8  6  1  0     0  0
  9 13  1  0     0  0
 10 19  1  0     0  0
 11  4  1  0     0  0
 12 18  1  0     0  0
 13  6  2  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  7  1  0     0  0
 17 22  1  0     0  0
 18 23  2  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
 21 11  1  0     0  0
 22 21  2  0     0  0
 23 21  1  0     0  0
 24 10  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  5  8  2  0     0  0
  4  9  2  0     0  0
 29 28  1  0     0  0
 17 12  2  0     0  0
 20 10  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDS00247>
6.14874165128093

$$$$

          11280715422D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    0.2417   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.3000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -1.5375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1833   -0.3000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1833   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2250    2.7208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6667   -1.1167    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.9083    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    3.3958    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4625    0.9375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6125    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -2.3542    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  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11 12  1  0     0  0
 12 10  1  0     0  0
 13  2  1  0     0  0
 14 18  1  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17  9  1  0     0  0
 18 20  2  0     0  0
 19  6  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 23  1  0     0  0
 26 24  2  0     0  0
 27 26  1  0     0  0
  5  2  2  0     0  0
 27 25  2  0     0  0
 14 10  2  0     0  0
 11  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.45593195564972

><pIC50 value against TTDS00247>
5.36653154442041

$$$$

  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 TTDS00008>
6.67162039656126

><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 TTDS00008>
6.10237290870956

><pIC50 value against TTDS00247>
6.52287874528034

$$$$

  SciTegic01161211243D

 43 47  0  0  0  0            999 V2000
   10.8194    1.8125    0.0000 C   0  0
   10.8182    0.9852    0.0000 C   0  0
   11.5331    0.5723    0.0000 C   0  0
   12.2495    0.9856    0.0000 C   0  0
   12.2466    1.8162    0.0000 C   0  0
   11.5313    2.2253    0.0000 C   0  0
   10.1034    0.5732    0.0000 N   0  0
   10.1048    2.2249    0.0000 C   0  0
   12.9646    0.5743    0.0000 C   0  0
   12.9659   -0.2507    0.0000 O   0  0
   13.6784    0.9879    0.0000 N   0  0
   14.3936    0.5765    0.0000 C   0  0
   14.3902   -0.2469    0.0000 C   0  0
   15.1045   -0.6582    0.0000 C   0  0
   15.8193   -0.2445    0.0000 C   0  0
   15.8153    0.5847    0.0000 C   0  0
   15.1005    0.9923    0.0000 C   0  0
   16.5277    1.0009    0.0000 C   0  0
   17.2375    1.4208    0.0000 F   0  0
   16.9458    0.2897    0.0000 F   0  0
   16.1098    1.7122    0.0000 F   0  0
    9.3893    0.9863    0.0000 C   0  0
    9.3900    1.8113    0.0000 O   0  0
    8.6745    0.5744    0.0000 C   0  0
    7.9611    0.9896    0.0000 C   0  0
    7.2468    0.5784    0.0000 N   0  0
    7.2457   -0.2475    0.0000 C   0  0
    7.9649   -0.6604    0.0000 C   0  0
    8.6763   -0.2468    0.0000 C   0  0
    7.9689   -1.4869    0.0000 C   0  0
    7.3028   -1.9736    0.0000 S   0  0
    7.5599   -2.7576    0.0000 C   0  0
    8.3850   -2.7553    0.0000 C   0  0
    8.6376   -1.9700    0.0000 C   0  0
   16.5349   -0.6550    0.0000 C   0  0
   16.5373   -1.4800    0.0000 N   0  0
   15.8208   -1.8891    0.0000 C   0  0
   15.8212   -2.7105    0.0000 C   0  0
   16.5350   -3.1248    0.0000 N   0  0
   17.2501   -2.7114    0.0000 C   0  0
   17.2514   -1.8838    0.0000 C   0  0
   16.5343   -3.9498    0.0000 C   0  0
   15.8195   -4.3616    0.0000 C   0  0
 18 21  1  0
  2  3  1  0
  7 22  1  0
  9 11  1  0
 22 23  2  0
  5  6  2  0
 22 24  1  0
 11 12  1  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
 30 31  1  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  1  8  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 30  2  0
 28 30  1  0
 16 17  2  0
 15 35  1  0
 17 12  1  0
 35 36  1  0
 36 37  1  0
 16 18  1  0
  4  9  1  0
 18 19  1  0
  4  5  1  0
 36 41  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 18 20  1  0
 39 42  1  0
  9 10  2  0
 42 43  1  0
M  END

><pIC50 value against TTDS00008>
6.30102999566398

><pIC50 value against TTDS00247>
6.30102999566398

$$$$

          08180812492D 1   1.00000     0.00000     0

 40 46  0     0  0            999 V2000
   -0.1345  -24.5483    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1357  -25.3759    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5772  -25.7888    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5752  -24.1355    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2934  -24.5443    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2925  -25.3734    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7260  -24.5458    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0078  -24.1283    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250  -25.3749    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0090  -25.7851    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3365  -25.9291    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9985  -26.6819    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1805  -26.5899    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6937  -27.2512    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0237  -28.0050    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8451  -28.0936    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3283  -27.4311    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0076  -23.3033    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8508  -25.7874    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5647  -25.3738    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4413  -24.1348    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1521  -24.5495    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8668  -24.1392    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8690  -23.3133    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.5581  -24.5483    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.9858  -25.3756    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2722  -25.7853    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7017  -24.1337    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.6980  -23.3102    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4084  -22.8977    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1252  -23.3066    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.1273  -24.1326    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4124  -24.5497    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8381  -22.8913    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5803  -24.5535    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5781  -25.3785    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  2 19  1  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  7 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 13  1  0     0  0
 23 24  2  0     0  0
 12 11  1  0     0  0
 24 25  1  0     0  0
 11  9  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 20 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 12 13  2  0     0  0
 28 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  2  0     0  0
 31 20  1  0     0  0
  1  2  2  0     0  0
 29 32  1  0     0  0
 32 33  1  0     0  0
 14 15  2  0     0  0
  5  8  1  0     0  0
 15 16  1  0     0  0
  6 10  1  0     0  0
 16 17  2  0     0  0
 32 37  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 17 12  1  0     0  0
 35 38  1  0     0  0
  9  7  1  0     0  0
 23 39  1  0     0  0
  8 18  2  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.08092190762393

><pIC50 value against TTDS00247>
5.72124639904717

$$$$

          11280715052D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    4.7792   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0542   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -5.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0667   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5917   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -3.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3375   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375    0.8583    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  4  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8 10  2  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12 16  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 13  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 11  1  0     0  0
 22 19  2  0     0  0
 23 19  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
  3  5  2  0     0  0
  8  7  1  0     0  0
 16 17  2  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.36653154442041

><pIC50 value against TTDS00247>
7.31875876262441

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.7500   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -8.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -9.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8292   -8.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -9.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -8.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7167   -2.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1542   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -9.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -9.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1500   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -7.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2875   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167  -10.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -9.6875    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 11  1  0     0  0
  9 12  3  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
 12 18  1  0     0  0
 13  4  1  0     0  0
 14 19  1  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18 24  1  0     0  0
 19 22  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 16  2  0     0  0
 23 25  1  0     0  0
 24 26  2  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 13  1  0     0  0
 28 13  1  0     0  0
  3  5  2  0     0  0
  7  8  2  0     0  0
 19 21  2  0     0  0
 18 23  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.88941028970075

><pIC50 value against TTDS00247>
5.50863830616573

$$$$

          11280715112D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    3.6167   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -5.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2042   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -5.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2750   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -6.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5667   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -5.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1375   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -6.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -5.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -2.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0250   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9792   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15  5  1  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18 24  1  0     0  0
 19  4  2  0     0  0
 20  3  1  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23 18  2  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
 26  9  1  0     0  0
 27 11  1  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
 11  9  2  0     0  0
 28 29  1  0     0  0
 10 12  1  0     0  0
 22 21  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.22184874961636

><pIC50 value against TTDS00247>
6.16749108729376

$$$$

  SciTegic01161211252D

 44 48  0  0  0  0            999 V2000
   -1.1092  -15.4468    0.0000 N   0  0
   -1.1049  -16.2764    0.0000 C   0  0
   -0.3883  -16.6852    0.0000 C   0  0
    0.3287  -16.2690    0.0000 C   0  0
    0.3244  -15.4394    0.0000 N   0  0
   -0.3969  -15.0260    0.0000 C   0  0
    1.0448  -16.6783    0.0000 N   0  0
    2.3811  -16.7103    0.0000 N   0  0
    1.7247  -16.2104    0.0000 C   0  0
    2.1084  -17.4890    0.0000 C   0  0
    1.2861  -17.4689    0.0000 C   0  0
    0.8594  -18.1699    0.0000 C   0  0
    1.2537  -18.8914    0.0000 C   0  0
    2.0792  -18.9077    0.0000 C   0  0
    2.5023  -18.2060    0.0000 C   0  0
    1.7445  -15.3856    0.0000 N   0  0
    2.4688  -14.9904    0.0000 C   0  0
    3.1707  -15.4222    0.0000 C   0  0
    3.8944  -15.0276    0.0000 C   0  0
    3.9147  -14.2019    0.0000 C   0  0
    3.2053  -13.7725    0.0000 C   0  0
    2.4845  -14.1695    0.0000 C   0  0
    1.7781  -13.7430    0.0000 C   0  0
    4.5986  -15.4576    0.0000 N   0  0
    5.3230  -15.0626    0.0000 C   0  0
    6.0270  -15.4936    0.0000 C   0  0
    5.3432  -14.2379    0.0000 O   0  0
    6.0035  -16.3189    0.0000 C   0  0
    6.7067  -16.7497    0.0000 C   0  0
    7.4328  -16.3554    0.0000 C   0  0
    7.4515  -15.5259    0.0000 C   0  0
    6.7476  -15.0988    0.0000 C   0  0
    6.6851  -17.5744    0.0000 C   0  0
    5.9600  -17.9681    0.0000 F   0  0
    7.3886  -18.0055    0.0000 F   0  0
    6.6783  -18.3986    0.0000 F   0  0
   -1.8173  -16.6926    0.0000 N   0  0
   -2.5339  -16.2838    0.0000 C   0  0
   -3.2463  -16.7000    0.0000 C   0  0
   -3.9575  -16.2912    0.0000 C   0  0
   -4.6712  -16.7050    0.0000 C   0  0
   -5.3866  -16.2939    0.0000 N   0  0
   -6.1003  -16.7078    0.0000 C   0  0
   -5.3881  -15.4689    0.0000 C   0  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
 26 28  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  4  7  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 26  1  0
 15 10  1  0
 29 33  1  0
  7 11  1  0
 33 34  1  0
  9 16  1  0
 33 35  1  0
  1  2  1  0
 33 36  1  0
 16 17  1  0
  2 37  1  0
  1  6  2  0
 37 38  1  0
 17 18  2  0
 38 39  1  0
 10  8  1  0
 39 40  1  0
 18 19  1  0
 40 41  1  0
  8  9  2  0
 41 42  1  0
 19 20  2  0
 42 43  1  0
  9  7  1  0
 42 44  1  0
M  END

><pIC50 value against TTDS00008>
5.86486734862322

><pIC50 value against TTDS00247>
6.85698519974591

$$$$

          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 TTDS00008>
6.27002571430044

><pIC50 value against TTDS00247>
6.03905380426617

$$$$

          11280715532D 1   1.00000     0.00000     0

 44 49  0     0  0            999 V2000
    2.4664   -1.7174    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4653   -2.5452    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1804   -2.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8972   -2.5447    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8944   -1.7138    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1786   -1.3045    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7515   -1.3049    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7540   -0.4787    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0432   -0.0663    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3261   -0.4756    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3243   -1.3020    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0396   -1.7190    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3873   -0.0604    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6127   -2.9563    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3268   -2.5425    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7526   -2.5414    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7517   -1.7151    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0313   -1.3037    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3205   -1.7192    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4679   -2.9533    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4688   -3.7787    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1822   -2.5398    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8974   -2.9517    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1813   -1.7144    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6118   -2.5383    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3239   -2.9503    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0379   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0374   -1.7113    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3171   -1.2995    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6062   -1.7147    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7523   -4.1870    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7529   -5.0117    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1813   -4.1832    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8889   -1.3062    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3232   -3.7575    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0406   -2.9472    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1854   -5.0065    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4706   -5.4221    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4741   -6.2471    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7613   -6.6598    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7644   -7.4840    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4812   -7.8942    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1962   -7.4743    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1895   -6.6515    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 20 21  1  0     0  0
  7 12  1  0     0  0
 20 22  1  0     0  0
  8  9  1  0     0  0
 22 23  1  0     0  0
  9 10  1  0     0  0
 22 24  2  0     0  0
 10 11  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  6  1  2  0     0  0
 26 27  1  0     0  0
 10 13  1  0     0  0
 27 28  2  0     0  0
  1  2  1  0     0  0
 28 29  1  0     0  0
  4 14  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  1  7  1  0     0  0
 21 31  2  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
 32 38  2  0     0  0
 15 36  2  0     0  0
 37 33  2  0     0  0
 33 21  1  0     0  0
 26 35  1  0     0  0
  7  8  1  0     0  0
 30 34  1  0     0  0
 36 16  1  0     0  0
  3  4  1  0     0  0
 16 17  2  0     0  0
 37 38  1  0     0  0
 17 18  1  0     0  0
 38 39  1  0     0  0
  4  5  2  0     0  0
 39 40  2  0     0  0
 18 19  2  0     0  0
 40 41  1  0     0  0
 19 15  1  0     0  0
 41 42  2  0     0  0
  2  3  2  0     0  0
 42 43  1  0     0  0
 16 20  1  0     0  0
 43 44  2  0     0  0
 44 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.22914798835786

><pIC50 value against TTDS00247>
7.0087739243075

$$$$

  SciTegic01161211252D

 38 42  0  0  0  0            999 V2000
   10.9119   -1.5777    0.0000 C   0  0
   10.1036   -1.7516    0.0000 C   0  0
    9.8494   -2.5357    0.0000 C   0  0
   10.4016   -3.1494    0.0000 C   0  0
   11.2099   -2.9754    0.0000 C   0  0
   11.4640   -2.1914    0.0000 C   0  0
   11.7599   -3.5927    0.0000 N   0  0
   11.5057   -4.3768    0.0000 C   0  0
   12.0599   -4.9869    0.0000 C   0  0
   13.1167   -4.0305    0.0000 C   0  0
   12.5645   -3.4168    0.0000 C   0  0
   11.1648   -0.7968    0.0000 C   0  0
   14.0913    1.5257    0.0000 C   0  0
   14.0925    0.6980    0.0000 C   0  0
   14.8072    0.2858    0.0000 C   0  0
   15.5207    0.7014    0.0000 C   0  0
   15.5210    1.5235    0.0000 C   0  0
   14.8063    1.9356    0.0000 C   0  0
   13.3756    0.2845    0.0000 C   0  0
   12.6609    0.6966    0.0000 C   0  0
   12.6638   -0.9495    0.0000 N   0  0
   13.3808   -0.5361    0.0000 C   0  0
   11.9491   -0.5373    0.0000 C   0  0
   11.9515    0.2883    0.0000 N   0  0
   11.1655    0.5388    0.0000 N   0  0
   10.6780   -0.1293    0.0000 C   0  0
   13.4215   -5.4279    0.0000 C   0  0
   16.2318    1.9339    0.0000 N   0  0
   16.9428    1.5236    0.0000 C   0  0
   17.6537    1.9340    0.0000 O   0  0
   16.9428    0.7027    0.0000 O   0  0
   18.3645    1.5236    0.0000 C   0  0
   19.0754    1.9341    0.0000 C   0  0
   19.7863    1.5237    0.0000 C   0  0
   19.0754    2.7549    0.0000 C   0  0
   14.8090   -0.5351    0.0000 C   0  0
   12.8672   -4.8169    0.0000 N   0  0
   12.6649    1.5206    0.0000 N   0  0
 10 11  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 14 19  1  0
 19 20  2  0
 20 24  1  0
 23 21  1  0
 21 22  2  0
 22 19  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 12  1  0
 12 23  2  0
  1 12  1  0
  1  2  2  0
 17 28  1  0
  2  3  1  0
 28 29  1  0
  3  4  2  0
 29 30  1  0
  4  5  1  0
 29 31  2  0
  5  6  2  0
 30 32  1  0
  6  1  1  0
 32 33  1  0
  5  7  1  0
 33 34  1  0
  7  8  1  0
 33 35  1  0
  7 11  1  0
 15 36  1  0
  8  9  1  0
 37 10  1  0
 37 27  1  0
  9 37  1  0
 20 38  1  0
M  END

><pIC50 value against TTDS00008>
5.46852108295775

><pIC50 value against TTDS00247>
6.33535802444387

$$$$

  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 TTDS00008>
5.52287874528034

><pIC50 value against TTDS00247>
6.72124639904717

$$$$

          11280715002D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   14.4417   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3792   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8667   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7792   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6375   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0542   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4542   -1.9667    0.0000 S   0  0  3  0  0  0           0  0  0
   12.6000   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5917   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3792   -3.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7667   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6000   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1667   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3667    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7667   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3667    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6917   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8792   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1667   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5417    1.7333    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7792    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7792    2.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7417   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2000    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5417   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9792   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1542   -1.0042    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 14  1  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 13  1  0     0  0
 15  4  1  0     0  0
 16  7  2  0     0  0
 17  7  2  0     0  0
 18 23  1  0     0  0
 19  3  2  0     0  0
 20 12  2  0     0  0
 21 14  2  0     0  0
 22 18  2  0     0  0
 23 15  1  0     0  0
 24 18  1  0     0  0
 25  7  1  0     0  0
 26  9  1  0     0  0
 27 11  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 30 27  1  0     0  0
 11  9  2  0     0  0
 29 30  1  0     0  0
 10 12  1  0     0  0
 21 20  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDS00247>
7.39794000867204

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   -5.1015    1.5446    0.0000 N   0  0
   -5.0973    0.7150    0.0000 C   0  0
   -4.3806    0.3061    0.0000 C   0  0
   -3.6637    0.7224    0.0000 C   0  0
   -3.6679    1.5521    0.0000 N   0  0
   -4.3891    1.9655    0.0000 C   0  0
   -2.9474    0.3131    0.0000 N   0  0
   -1.6113    0.2811    0.0000 N   0  0
   -2.2677    0.7809    0.0000 C   0  0
   -1.8840   -0.4977    0.0000 C   0  0
   -2.7063   -0.4775    0.0000 C   0  0
   -3.1330   -1.1785    0.0000 C   0  0
   -2.7386   -1.9000    0.0000 C   0  0
   -1.9130   -1.9162    0.0000 C   0  0
   -1.4900   -1.2146    0.0000 C   0  0
   -2.2478    1.6058    0.0000 N   0  0
   -1.5236    2.0010    0.0000 C   0  0
   -0.8216    1.5691    0.0000 C   0  0
   -0.0979    1.9637    0.0000 C   0  0
   -0.0777    2.7894    0.0000 C   0  0
   -0.7870    3.2189    0.0000 C   0  0
   -1.5079    2.8220    0.0000 C   0  0
   -2.2141    3.2484    0.0000 C   0  0
    0.6062    1.5338    0.0000 N   0  0
    1.3307    1.9287    0.0000 C   0  0
    2.0348    1.4978    0.0000 C   0  0
    1.3509    2.7536    0.0000 O   0  0
   -5.8097    0.2988    0.0000 Cl  0  0
    2.0111    0.6726    0.0000 C   0  0
    2.7143    0.2417    0.0000 C   0  0
    3.4406    0.6361    0.0000 C   0  0
    3.4592    1.4655    0.0000 C   0  0
    2.7553    1.8927    0.0000 C   0  0
    2.6927   -0.5830    0.0000 C   0  0
    1.9677   -0.9767    0.0000 F   0  0
    3.3962   -1.0140    0.0000 F   0  0
    2.6860   -1.4072    0.0000 F   0  0
  1  6  2  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
 19 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  2  0
  2 28  1  0
 26 29  2  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
 15 10  1  0
 32 33  2  0
 33 26  1  0
  7 11  1  0
 30 34  1  0
  9 16  1  0
 34 35  1  0
  1  2  1  0
 34 36  1  0
 16 17  1  0
 34 37  1  0
M  END

><pIC50 value against TTDS00008>
5.04244059810252

><pIC50 value against TTDS00247>
5.91364016932525

$$$$

  Mrv0541 04051115152D          

 42 46  0  0  0  0            999 V2000
    1.1379    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    0.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -3.1912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -4.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0068   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    2.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.9963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    3.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    2.9963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 42  1  0  0  0  0
  2  3  2  0  0  0  0
  2 29  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 21 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 22  1  0  0  0  0
 27 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 37 36  1  0  0  0  0
 40 36  2  0  0  0  0
 41 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.673050005834

><pIC50 value against TTDS00247>
5.94081538236863

$$$$

          11280714592D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    3.5167   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -1.5167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9417   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1833   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7667   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750    1.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2792    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  1  0     0  0
 18  4  2  0     0  0
 19 12  2  0     0  0
 20 13  2  0     0  0
 21  7  1  0     0  0
 22 26  1  0     0  0
 23 10  1  0     0  0
 24 11  1  0     0  0
 25 21  1  0     0  0
 26 25  1  0     0  0
 27 17  1  0     0  0
 28 22  1  0     0  0
 29 22  1  0     0  0
 30 23  1  0     0  0
 31 24  1  0     0  0
 11 10  2  0     0  0
 30 31  1  0     0  0
  9 12  1  0     0  0
 20 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.95860731484178

><pIC50 value against TTDS00247>
7

$$$$

  SciTegic01161211233D

 39 44  0  0  0  0            999 V2000
   12.3821  -23.4640    0.0000 C   0  0
   12.3835  -22.6363    0.0000 N   0  0
   11.6704  -22.2234    0.0000 C   0  0
   10.9510  -22.6368    0.0000 C   0  0
   10.9541  -23.4679    0.0000 C   0  0
   11.6724  -23.8768    0.0000 C   0  0
   13.0970  -23.8760    0.0000 N   0  0
   13.8091  -22.6388    0.0000 N   0  0
   13.8079  -23.4665    0.0000 C   0  0
   14.5208  -23.8795    0.0000 C   0  0
   15.2403  -23.4660    0.0000 C   0  0
   15.2371  -22.6348    0.0000 N   0  0
   14.5188  -22.2260    0.0000 C   0  0
   15.9561  -23.8739    0.0000 N   0  0
   17.2911  -23.9042    0.0000 N   0  0
   16.6349  -23.4042    0.0000 C   0  0
   17.0182  -24.6830    0.0000 C   0  0
   16.1945  -24.6622    0.0000 C   0  0
   15.7666  -25.3642    0.0000 C   0  0
   16.1612  -26.0872    0.0000 C   0  0
   16.9881  -26.1041    0.0000 C   0  0
   17.4124  -25.4014    0.0000 C   0  0
   16.6538  -22.5794    0.0000 N   0  0
   17.3775  -22.1834    0.0000 C   0  0
   18.0794  -22.6144    0.0000 C   0  0
   18.8027  -22.2190    0.0000 C   0  0
   18.8220  -21.3933    0.0000 C   0  0
   18.1122  -20.9645    0.0000 C   0  0
   17.3917  -21.3623    0.0000 C   0  0
   16.6848  -20.9369    0.0000 C   0  0
   18.0585  -23.4391    0.0000 Cl  0  0
   10.2361  -22.2249    0.0000 C   0  0
    9.5219  -22.6381    0.0000 C   0  0
    8.8071  -22.2263    0.0000 N   0  0
    8.8100  -21.4047    0.0000 C   0  0
    8.0992  -20.9930    0.0000 C   0  0
    7.3827  -21.4026    0.0000 O   0  0
    7.3814  -22.2286    0.0000 C   0  0
    8.0967  -22.6450    0.0000 C   0  0
 18 19  1  0
  9 10  1  0
 19 20  2  0
  2  3  1  0
 20 21  1  0
 10 11  2  0
 21 22  2  0
 22 17  1  0
  5  6  2  0
 16 23  1  0
 11 12  1  0
 23 24  1  0
  6  1  1  0
 24 25  2  0
 12 13  2  0
 25 26  1  0
 13  8  1  0
 26 27  2  0
 14 18  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 29 24  1  0
  1  7  1  0
 29 30  1  0
  3  4  2  0
 25 31  1  0
  9  7  1  0
 17 15  1  0
  4 32  1  0
 15 16  2  0
 32 33  1  0
 16 14  1  0
 33 34  1  0
 34 35  1  0
 11 14  1  0
  8  9  2  0
 17 18  2  0
  4  5  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END

><pIC50 value against TTDS00008>
5.99481948749622

><pIC50 value against TTDS00247>
6.83268266525182

$$$$

  SciTegic01181116592D

 32 36  0  0  0  0            999 V2000
   11.4874  -22.7366    0.0000 C   0  0
   12.2031  -22.3237    0.0000 C   0  0
   12.2002  -21.4941    0.0000 C   0  0
   11.4856  -21.0854    0.0000 N   0  0
   10.7733  -22.3242    0.0000 N   0  0
   10.7746  -21.4961    0.0000 C   0  0
    9.9881  -21.2385    0.0000 C   0  0
    9.4997  -21.9083    0.0000 C   0  0
    9.9855  -22.5789    0.0000 N   0  0
   12.9138  -22.7339    0.0000 C   0  0
   12.9138  -23.5591    0.0000 C   0  0
   13.6274  -23.9700    0.0000 C   0  0
   14.3414  -23.5567    0.0000 C   0  0
   14.3374  -22.7284    0.0000 C   0  0
   13.6234  -22.3212    0.0000 C   0  0
   15.0562  -23.9668    0.0000 O   0  0
   15.7688  -23.5526    0.0000 C   0  0
   16.4837  -23.9626    0.0000 C   0  0
   17.1961  -23.5485    0.0000 N   0  0
   17.9110  -23.9634    0.0000 C   0  0
   18.6213  -23.5527    0.0000 C   0  0
   18.6232  -22.7283    0.0000 O   0  0
   17.9085  -22.3161    0.0000 C   0  0
   17.1918  -22.7284    0.0000 C   0  0
    9.5843  -20.5189    0.0000 C   0  0
   10.0051  -19.8090    0.0000 C   0  0
    9.6008  -19.0918    0.0000 C   0  0
    8.7758  -19.0832    0.0000 C   0  0
    8.3568  -19.7979    0.0000 C   0  0
    8.7636  -20.5122    0.0000 C   0  0
    7.5336  -19.7942    0.0000 O   0  0
    8.3695  -18.3687    0.0000 O   0  0
  2 10  1  0
  3  4  2  0
 13 16  1  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  6  1  0
  5  6  1  0
 10 11  2  0
  1  2  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 12  1  0
  5  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  2  3  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  7 25  1  0
 14 15  2  0
 29 31  1  0
 15 10  1  0
 28 32  1  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDS00247>
7.01772876696043

$$$$

          11280715012D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
    4.6292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9417   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9625   -1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0625   -2.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4875   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  1  2  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 11  1  0     0  0
 10  7  2  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13  7  1  0     0  0
 14 20  1  0     0  0
 15  3  2  0     0  0
 16 12  2  0     0  0
 17 25  1  0     0  0
 18 13  1  0     0  0
 19  6  1  0     0  0
 20 19  1  0     0  0
 21 10  1  0     0  0
 22 13  2  0     0  0
 23 22  1  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
  8 10  1  0     0  0
 21 23  2  0     0  0
  2  9  2  0     0  0
 17 24  1  0     0  0
 14 12  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.30980391997149

><pIC50 value against TTDS00247>
5.95860731484178

$$$$

  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 TTDS00008>
6.24718356881173

><pIC50 value against TTDS00247>
7.95860731484177

$$$$

  SciTegic01161211252D

 47 52  0  0  0  0            999 V2000
    0.9305   -5.1015    0.0000 N   0  0
    0.9348   -5.9312    0.0000 C   0  0
    1.6514   -6.3400    0.0000 N   0  0
    2.3683   -5.9238    0.0000 C   0  0
    2.3640   -5.0941    0.0000 N   0  0
    1.6428   -4.6807    0.0000 C   0  0
    3.0846   -6.3331    0.0000 N   0  0
    4.4207   -6.3650    0.0000 N   0  0
    3.7644   -5.8652    0.0000 C   0  0
    4.1480   -7.1438    0.0000 C   0  0
    3.3258   -7.1236    0.0000 C   0  0
    2.8990   -7.8247    0.0000 C   0  0
    3.2935   -8.5462    0.0000 C   0  0
    4.1189   -8.5624    0.0000 C   0  0
    4.5420   -7.8608    0.0000 C   0  0
    3.7842   -5.0405    0.0000 N   0  0
    4.5084   -4.6452    0.0000 C   0  0
    5.2104   -5.0770    0.0000 C   0  0
    5.9340   -4.6824    0.0000 C   0  0
    5.9544   -3.8568    0.0000 C   0  0
    5.2450   -3.4272    0.0000 C   0  0
    4.5241   -3.8242    0.0000 C   0  0
    3.8179   -3.3977    0.0000 C   0  0
    0.2224   -6.3473    0.0000 N   0  0
    6.6383   -5.1123    0.0000 C   0  0
    6.6180   -5.9371    0.0000 O   0  0
    7.3627   -4.7175    0.0000 N   0  0
    8.0668   -5.1474    0.0000 C   0  0
    8.0440   -5.9732    0.0000 C   0  0
    8.7474   -6.4030    0.0000 C   0  0
    8.7864   -4.7528    0.0000 C   0  0
    9.4904   -5.1790    0.0000 C   0  0
    9.4715   -6.0071    0.0000 C   0  0
    8.7275   -7.2278    0.0000 C   0  0
   -0.4943   -5.9385    0.0000 C   0  0
   -1.2065   -6.3548    0.0000 C   0  0
   -1.9232   -5.9459    0.0000 C   0  0
   -2.6356   -6.3622    0.0000 N   0  0
   -3.3497   -5.9473    0.0000 C   0  0
   -4.0599   -6.3600    0.0000 C   0  0
   -4.0599   -7.1853    0.0000 N   0  0
   -3.3434   -7.5964    0.0000 C   0  0
   -2.6269   -7.1820    0.0000 C   0  0
   -4.7738   -7.5989    0.0000 C   0  0
    8.0032   -7.6229    0.0000 F   0  0
    9.4318   -7.6574    0.0000 F   0  0
    8.7226   -8.0488    0.0000 F   0  0
 22 17  1  0
  3  4  1  0
 22 23  1  0
 10 11  2  0
  2 24  1  0
  4  5  2  0
 19 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
 30 33  2  0
  4  7  1  0
 32 31  2  0
 31 28  1  0
 14 15  2  0
 15 10  1  0
 32 33  1  0
  7 11  1  0
 30 34  1  0
  9 16  1  0
 24 35  1  0
  1  2  1  0
 35 36  1  0
 16 17  1  0
 36 37  1  0
  1  6  2  0
 37 38  1  0
 38 39  1  0
 17 18  2  0
 10  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  9  7  1  0
 41 44  1  0
 20 21  1  0
 34 45  1  0
  2  3  2  0
 34 46  1  0
 21 22  2  0
 34 47  1  0
M  END

><pIC50 value against TTDS00008>
6.87614835903291

><pIC50 value against TTDS00247>
6.93181413825384

$$$$

  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 TTDS00008>
8.04575749056067

><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 TTDS00008>
7.48148606012211

><pIC50 value against TTDS00247>
6.03151705144607

$$$$

          11280715492D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -0.6214   -1.3263    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6227   -2.1538    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0909   -2.5645    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0889   -0.9112    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8076   -1.3223    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8085   -2.1492    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5226   -2.5578    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2363   -2.1451    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2311   -1.3147    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5163   -0.9057    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5116   -0.0853    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2223    0.3335    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9374   -0.0808    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6476    0.3373    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6433    1.1632    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9223    1.5692    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2107    1.1529    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9143    2.3940    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6234    2.8111    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9391   -0.9057    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.0908   -0.0863    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6283    0.3216    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6311    1.1466    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3401   -0.0909    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3363   -2.5634    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0490   -2.1526    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7626   -2.5622    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4799   -2.1513    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1935   -2.5610    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.9025   -2.1502    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6136   -2.5559    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6190   -3.3813    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9063   -3.7990    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1883   -3.3869    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  1  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 13 20  1  0     0  0
  9 10  2  0     0  0
  4 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 22 24  1  0     0  0
  2  3  2  0     0  0
  2 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  3  6  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.72124639904717

><pIC50 value against TTDS00247>
8.39794000867204

$$$$

  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 TTDS00008>
5.38721614328026

><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 TTDS00008>
5.93930215964639

><pIC50 value against TTDS00247>
7.76955107862173

$$$$

  Mrv0541 04051115152D          

 50 54  0  0  0  0            999 V2000
    0.4524   -0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -1.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -2.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -1.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -0.1479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    0.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -2.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -2.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -3.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    0.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -3.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -4.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -5.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -5.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -6.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -5.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -5.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -4.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -4.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103   -0.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103   -0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -3.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -0.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -3.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -3.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8827    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1682    2.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 32 31  1  0  0  0  0
 37 34  1  0  0  0  0
 36 35  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  0  0  0  0
 41 48  1  0  0  0  0
 43 42  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 50 45  1  0  0  0  0
 46 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.85387196432176

><pIC50 value against TTDS00247>
9

$$$$

  Mrv0541 04051115152D          

 40 44  0  0  0  0            999 V2000
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    1.5596    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    2.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    2.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7750    3.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    2.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
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 35  7  2  0  0  0  0
 37  7  1  0  0  0  0
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 33 17  2  0  0  0  0
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 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 31  1  0  0  0  0
 28 31  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDS00247>
6.80687540164554

$$$$

          01230816042D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    6.6986  -12.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6974  -13.3357    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4122  -13.7485    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4104  -12.0955    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1258  -12.5047    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292  -13.3377    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8484  -13.7490    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5688  -13.3318    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5654  -12.4988    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8416  -12.0829    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2844  -13.7424    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9977  -13.3279    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7094  -13.7416    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4222  -13.3279    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4204  -12.5020    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6998  -12.0916    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9899  -12.5077    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1332  -12.0866    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8494  -12.4962    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5622  -12.0808    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2783  -12.4904    0.0000 N   0  0  3  0  0  0           0  0  0
   15.3661  -13.3070    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1737  -13.4753    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5834  -12.7591    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0288  -12.1484    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9861  -12.0961    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9872  -11.2700    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2735  -10.8578    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5582  -11.2705    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5610  -12.0998    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2753  -12.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4108  -14.5735    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7020  -10.8581    0.0000 Cl  0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  4  1  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5 10  1  0     0  0
 15 18  1  0     0  0
  6  7  1  0     0  0
 18 19  1  0     0  0
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 19 20  1  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
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  5  6  1  0     0  0
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 22 23  1  0     0  0
 23 24  1  0     0  0
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 25 21  1  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  2  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
  1 26  1  0     0  0
 14 15  2  0     0  0
  3 32  1  0     0  0
  5  4  2  0     0  0
 27 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.72124639904717

><pIC50 value against TTDS00247>
7.45593195564972

$$$$

  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
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    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 TTDS00008>
6.98716277529483

><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 TTDS00008>
5.20065945054642

><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 TTDS00008>
7.31875876262441

><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 TTDS00008>
6.69897000433602

><pIC50 value against TTDS00247>
5.22184874961636

$$$$

          11280715542D 1   1.00000     0.00000     0

 44 48  0     0  0            999 V2000
    2.4652   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4641   -2.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1789   -2.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8953   -2.5435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8925   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771   -1.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7507   -1.3043    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7532   -0.4785    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0427   -0.0663    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3259   -0.4754    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3241   -1.3014    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0391   -1.7182    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3871   -0.0604    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6105   -2.9549    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3243   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7494   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0284   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3180   -1.7184    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4643   -2.9519    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4652   -3.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1783   -2.5386    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8932   -2.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1774   -1.7136    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6072   -2.5371    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3190   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0326   -2.5363    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0321   -1.7105    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3122   -1.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6016   -1.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7491   -4.1850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7497   -5.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1774   -4.1812    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8847   -1.3056    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3183   -3.7557    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0377   -2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1815   -5.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4670   -5.4195    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8894   -3.7644    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6064   -4.1725    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4700   -6.2445    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7570   -6.6595    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1746   -0.4789    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8879   -0.0642    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 20 21  1  0     0  0
  7 12  1  0     0  0
 20 22  1  0     0  0
  8  9  1  0     0  0
 22 23  1  0     0  0
  9 10  1  0     0  0
 22 24  2  0     0  0
 10 11  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  6  1  2  0     0  0
 26 27  1  0     0  0
 10 13  1  0     0  0
 27 28  2  0     0  0
  1  2  1  0     0  0
 28 29  1  0     0  0
  4 14  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  1  7  1  0     0  0
 21 31  2  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
 32 38  2  0     0  0
 15 36  2  0     0  0
 37 33  2  0     0  0
 33 21  1  0     0  0
 26 35  1  0     0  0
  7  8  1  0     0  0
 30 34  1  0     0  0
 36 16  1  0     0  0
  3  4  1  0     0  0
 16 17  2  0     0  0
 37 38  1  0     0  0
 17 18  1  0     0  0
 33 39  1  0     0  0
  4  5  2  0     0  0
 39 40  1  0     0  0
 18 19  2  0     0  0
 38 41  1  0     0  0
 19 15  1  0     0  0
 41 42  1  0     0  0
  2  3  2  0     0  0
  6 43  1  0     0  0
 16 20  1  0     0  0
 43 44  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.85387196432176

><pIC50 value against TTDS00247>
8.69897000433602

$$$$

  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 TTDS00008>
5.77211329538633

><pIC50 value against TTDS00247>
6.74472749489669

$$$$
